Prefix(:=) Prefix(owl:=) Prefix(rdf:=) Prefix(xml:=) Prefix(xsd:=) Prefix(rdfs:=) Ontology( Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) 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Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) 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Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) 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Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(ObjectProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty()) Declaration(AnnotationProperty(rdfs:label)) ############################ # Annotation Properties ############################ # Annotation Property: (definition) AnnotationAssertion(rdfs:label "definition") # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: () SubAnnotationPropertyOf( ) # Annotation Property: (has_alternative_id) AnnotationAssertion(rdfs:label "has_alternative_id") # Annotation Property: (database_cross_reference) AnnotationAssertion(rdfs:label "database_cross_reference") # Annotation Property: (has_exact_synonym) AnnotationAssertion(rdfs:label "has_exact_synonym") # Annotation Property: (has_obo_namespace) AnnotationAssertion(rdfs:label "has_obo_namespace") # Annotation Property: (has_related_synonym) AnnotationAssertion(rdfs:label "has_related_synonym") # Annotation Property: (in_subset) AnnotationAssertion(rdfs:label "in_subset") # Annotation Property: (shorthand) AnnotationAssertion(rdfs:label "shorthand") ############################ # Object Properties ############################ # Object Property: (has part) AnnotationAssertion( "BFO:0000051") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "has_part") AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "has_part") AnnotationAssertion(rdfs:label "has part") TransitiveObjectProperty() # Object Property: (has role) AnnotationAssertion( "RO:0000087") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "has_role") AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "has_role") AnnotationAssertion(rdfs:label "has role") # Object Property: (has functional parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "has_functional_parent") AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "has functional parent") # Object Property: (has parent hydride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "has_parent_hydride") AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "has parent hydride") # Object Property: (is conjugate acid of) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "is_conjugate_acid_of") AnnotationAssertion( "true"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "is conjugate acid of") InverseObjectProperties( ) # Object Property: (is conjugate base of) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "is_conjugate_base_of") AnnotationAssertion( "true"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "is conjugate base of") # Object Property: (is enantiomer of) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "is_enantiomer_of") AnnotationAssertion( "true"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "is enantiomer of") # Object Property: (is substituent group from) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "is_substituent_group_from") AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion( "false"^^xsd:boolean) AnnotationAssertion(rdfs:label "is substituent group from") # Object Property: (is tautomer of) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "is_tautomer_of") AnnotationAssertion( "true"^^xsd:boolean) AnnotationAssertion(rdfs:label "is tautomer of") TransitiveObjectProperty() ############################ # Classes ############################ # Class: (nalidixic acid) AnnotationAssertion( "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species.") AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2O3") AnnotationAssertion( "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)") AnnotationAssertion( "MHWLWQUZZRMNGJ-UHFFFAOYSA-N") AnnotationAssertion( "232.23530") AnnotationAssertion( "232.08479") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12") AnnotationAssertion( "CHEBI:7456") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:389-08-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:389-08-2") AnnotationAssertion( "DrugBank:DB00779") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1875") AnnotationAssertion( "KEGG:C05079") AnnotationAssertion( "KEGG:D00183") AnnotationAssertion( "LINCS:LSM-5590") AnnotationAssertion( "PDBeChem:NIX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11321869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12002106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12399485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12702698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14107587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16107187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16423473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16667857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16803589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17132068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17631104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18788798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19071706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:BE612258") AnnotationAssertion( "Patent:US3590036") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:750515") AnnotationAssertion( "VSDB:1880") AnnotationAssertion( "Wikipedia:Nalidixic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "NALIDIXIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nalidixic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure") AnnotationAssertion(Annotation( "ChEMBL") "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide nalidixique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido nalidixico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum nalidixicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nalidixic acid") AnnotationAssertion( "CHEBI:100147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nalidixic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (voriconazole) AnnotationAssertion( "A triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14F3N5O") AnnotationAssertion( "InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1") AnnotationAssertion( "BCEHBSKCWLPMDN-MGPLVRAMSA-N") AnnotationAssertion( "349.31050") AnnotationAssertion( "349.11504") AnnotationAssertion( "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F") AnnotationAssertion( "CHEBI:127308") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7694998") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137234-62-9") AnnotationAssertion(Annotation( "DrugBank") "CAS:137234-62-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:137234-62-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:137234-62-9") AnnotationAssertion( "DrugBank:DB00582") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2846") AnnotationAssertion( "KEGG:C07622") AnnotationAssertion( "KEGG:D00578") AnnotationAssertion( "LINCS:LSM-5244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12940129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22718362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23392902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23527908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23766489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24102553") AnnotationAssertion( "Patent:EP440372") AnnotationAssertion( "Patent:US5278175") AnnotationAssertion( "Wikipedia:Voriconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol") AnnotationAssertion(Annotation( "UniProt") "voriconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol") AnnotationAssertion(Annotation( "DrugBank") "VCZ") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Vfend") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "voriconazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "voriconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "voriconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "voriconazolum") AnnotationAssertion( "CHEBI:10023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "voriconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ciprofloxacin) AnnotationAssertion( "A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18FN3O3") AnnotationAssertion( "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)") AnnotationAssertion( "MYSWGUAQZAJSOK-UHFFFAOYSA-N") AnnotationAssertion( "331.34150") AnnotationAssertion( "331.13322") AnnotationAssertion( "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O") AnnotationAssertion( "CHEBI:102718") AnnotationAssertion( "CHEBI:3717") AnnotationAssertion( "CHEBI:41638") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3568352") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85721-33-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85721-33-1") AnnotationAssertion( "DrugBank:DB00537") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:659") AnnotationAssertion( "HMDB:HMDB0014677") AnnotationAssertion( "KEGG:C05349") AnnotationAssertion( "KEGG:D00186") AnnotationAssertion( "LINCS:LSM-5226") AnnotationAssertion( "PDBeChem:CPF") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10397494") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10737746") AnnotationAssertion( "Patent:DE3142854") AnnotationAssertion( "Patent:US4670444") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3568352") AnnotationAssertion( "VSDB:1763") AnnotationAssertion( "Wikipedia:Ciprofloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ciprofloxacin") AnnotationAssertion(Annotation( "ChEMBL") "ciprofloxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "ChEMBL") "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofloxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofloxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofloxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofloxacinum") AnnotationAssertion( "CHEBI:100241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ciprofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (norfloxacin) AnnotationAssertion( "A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18FN3O3") AnnotationAssertion( "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)") AnnotationAssertion( "OGJPXUAPXNRGGI-UHFFFAOYSA-N") AnnotationAssertion( "319.33080") AnnotationAssertion( "319.13322") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1") AnnotationAssertion( "CHEBI:7629") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:567897") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70458-96-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70458-96-7") AnnotationAssertion( "DrugBank:DB01059") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1967") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1576626") AnnotationAssertion( "HMDB:HMDB0015192") AnnotationAssertion( "KEGG:C06687") AnnotationAssertion( "KEGG:D00210") AnnotationAssertion( "LINCS:LSM-5286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3317294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3908074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6211142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6224685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6234465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6454381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6461606") AnnotationAssertion( "Patent:BE863429") AnnotationAssertion( "Patent:DE2840910") AnnotationAssertion( "Patent:US4146719") AnnotationAssertion( "Patent:US4292317") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:567897") AnnotationAssertion( "VSDB:1831") AnnotationAssertion( "Wikipedia:Norfloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "NFLX") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "norfloxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norfloxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norfloxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norfloxacinum") AnnotationAssertion( "CHEBI:100246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norfloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (warfarin) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.") AnnotationAssertion( "0") AnnotationAssertion( "C19H16O4") AnnotationAssertion( "308.333") AnnotationAssertion( "308.10486") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1293536") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81-81-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81-81-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:81-81-2") AnnotationAssertion( "DrugBank:DB00682") AnnotationAssertion( "FooDB:FDB022750") AnnotationAssertion( "HMDB:HMDB0001935") AnnotationAssertion( "KEGG:C01541") AnnotationAssertion( "KEGG:D08682") AnnotationAssertion( "LINCS:LSM-1405") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10207235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13358873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15578879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18294321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19294412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24478171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24973057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25022924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25023204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25393417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25466603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25537751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25555316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25683623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25757926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25823787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25828628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25830869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25842804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25845131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25986145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26114209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26142522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26142525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26203765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26238769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37359384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37648560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37755126") AnnotationAssertion( "PPDB:681") AnnotationAssertion( "Patent:US2427578") AnnotationAssertion( "Patent:US2765321") AnnotationAssertion( "Patent:US2777859") AnnotationAssertion( "Patent:US3239529") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:warfarin") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1293536") AnnotationAssertion( "Wikipedia:Warfarin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+-)-warfarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(RS)-warfarin") AnnotationAssertion(Annotation( "IUPAC") "4-hydroxy-3-[(1RS)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "IUPAC") "4-hydroxy-3-[(1RS)-3-oxo-1-phenylbutyl]-2H-chromen-2-one") AnnotationAssertion(Annotation( "PPDB") "4-hydroxy-3-[(1RS)-3-oxo-1-phenylbutyl]coumarin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Brumolin") AnnotationAssertion(Annotation( "ChemIDplus") "Coumafene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "DL-warfarin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Kumadu") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Kumatox") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ratron") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rodafarin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Warf 10") AnnotationAssertion(Annotation( "ChemIDplus") "Zoocoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "rac-1-(4'-hydroxy-3'-coumarinyl)-1-phenyl-3-butanone") AnnotationAssertion(Annotation( "ChemIDplus") "rac-3-(1'-phenyl-2'-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "rac-3-(acetonylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "rac-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "rac-3-(alpha-phenyl-beta-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "rac-4-hydroxy-3-(3-oxo-1-phenylbutyl)coumarin") AnnotationAssertion(Annotation( "ChEBI") "rac-warfarin") AnnotationAssertion(Annotation( "ChEBI") "racemic warfarin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "warfarin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "warfarina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "warfarine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "warfarinum") AnnotationAssertion( "CHEBI:10033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "warfarin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (wax ester) AnnotationAssertion( "A fatty acid ester resulting from the condensation of the carboxy group of a fatty acid with the alcoholic hydroxy group of a fatty alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "CO2R2") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[*]OC([*])=O") AnnotationAssertion( "CHEBI:13221") AnnotationAssertion( "KEGG:C01629") AnnotationAssertion( "MetaCyc:Wax-Esters") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12831900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17750349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18821728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21247555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21256496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21961954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22058425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22685145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23087036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23109878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23196873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23272127") AnnotationAssertion( "Wikipedia:Wax_ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Wax esters") AnnotationAssertion(Annotation( "UniProt") "a wax ester") AnnotationAssertion( "CHEBI:10036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "wax ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Xamoterol) AnnotationAssertion( "0") AnnotationAssertion( "C16H25N3O5") AnnotationAssertion( "InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)") AnnotationAssertion( "DXPOSRCHIDYWHW-UHFFFAOYSA-N") AnnotationAssertion( "339.387") AnnotationAssertion( "339.17942") AnnotationAssertion( "OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81801-12-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2848") AnnotationAssertion( "KEGG:C11775") AnnotationAssertion( "KEGG:D06328") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xamoterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "xamoterol fumarate") AnnotationAssertion(Annotation( "DrugCentral") "xamoterol hemifumarate") AnnotationAssertion( "CHEBI:10055") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Xamoterol") SubClassOf( ) # Class: (Xylometazoline) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2") AnnotationAssertion( "InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)") AnnotationAssertion( "HUCJFAOMUPXHDK-UHFFFAOYSA-N") AnnotationAssertion( "244.376") AnnotationAssertion( "244.19395") AnnotationAssertion( "Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:526-36-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3658") AnnotationAssertion( "HMDB:HMDB0015640") AnnotationAssertion( "KEGG:C07913") AnnotationAssertion( "KEGG:D08684") AnnotationAssertion( "LINCS:LSM-5262") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xylometazoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "otrivine") AnnotationAssertion(Annotation( "DrugCentral") "rhinoxilin") AnnotationAssertion(Annotation( "DrugCentral") "xylometazoline HCl") AnnotationAssertion(Annotation( "DrugCentral") "xylometazoline hydrochloride") AnnotationAssertion( "CHEBI:10082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Xylometazoline") SubClassOf( ) # Class: (yohimbine) AnnotationAssertion( "An indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O3") AnnotationAssertion( "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1") AnnotationAssertion( "BLGXFZZNTVWLAY-SCYLSFHTSA-N") AnnotationAssertion( "354.44282") AnnotationAssertion( "354.19434") AnnotationAssertion( "[H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4720812") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:97276") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146-48-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:146-48-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:146-48-5") AnnotationAssertion( "DrugBank:DB01392") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3659") AnnotationAssertion( "KEGG:C09256") AnnotationAssertion( "KEGG:D08685") AnnotationAssertion( "KNApSAcK:C00001789") AnnotationAssertion( "LINCS:LSM-2779") AnnotationAssertion( "VSDB:3010") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Yohimbine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-yohimbine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(16alpha,17alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "Johimbin") AnnotationAssertion(Annotation( "ChemIDplus") "Quebrachin") AnnotationAssertion(Annotation( "ChemIDplus") "Yohimbin") AnnotationAssertion(Annotation( "ChemIDplus") "aphrodine") AnnotationAssertion(Annotation( "ChemIDplus") "corynine") AnnotationAssertion(Annotation( "ChemIDplus") "quebrachine") AnnotationAssertion(Annotation( "ChemIDplus") "yohimbic acid methyl ester") AnnotationAssertion( "CHEBI:10093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "yohimbine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zafirlukast) AnnotationAssertion( "0") AnnotationAssertion( "C31H33N3O6S") AnnotationAssertion( "InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)") AnnotationAssertion( "YEEZWCHGZNKEEK-UHFFFAOYSA-N") AnnotationAssertion( "575.677") AnnotationAssertion( "575.20901") AnnotationAssertion( "C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3641829") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107753-78-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107753-78-6") AnnotationAssertion( "DrugBank:DB00549") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2855") AnnotationAssertion( "HMDB:HMDB0014689") AnnotationAssertion( "KEGG:C07206") AnnotationAssertion( "KEGG:D00411") AnnotationAssertion( "LINCS:LSM-5792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11888331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19331987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22159431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22614107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24258705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25798389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25834030") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3641829") AnnotationAssertion( "Wikipedia:Zafirlukast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclopentyl 3-[2-methoxy-4-(2-methylphenylsulfonylcarbamoyl)benzyl]-1-methyl-1H-indol-5-ylcarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Accolate") AnnotationAssertion(Annotation( "ChemIDplus") "cyclopentyl 3-(2-methoxy-4-((o-tolylsulfonyl)carbamoyl)benzyl)-1-methylindole-5-carbamate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zafirlukast") AnnotationAssertion( "CHEBI:10100") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zafirlukast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zalcitabine) AnnotationAssertion( "A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N3O3") AnnotationAssertion( "InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1") AnnotationAssertion( "WREGKURFCTUGRC-POYBYMJQSA-N") AnnotationAssertion( "211.21780") AnnotationAssertion( "211.09569") AnnotationAssertion( "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:654956") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7481-89-2") AnnotationAssertion(Annotation( "DrugBank") "CAS:7481-89-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7481-89-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:7481-89-2") AnnotationAssertion( "DrugBank:DB00943") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2856") AnnotationAssertion( "HMDB:HMDB0015078") AnnotationAssertion( "KEGG:C07207") AnnotationAssertion( "KEGG:D00412") AnnotationAssertion( "LINCS:LSM-5915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11905988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7727578") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:654956") AnnotationAssertion( "Wikipedia:Zalcitabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2',3'-dideoxycytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2',3'-Dideoxycytidine") AnnotationAssertion(Annotation( "IUPAC") "4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "DrugBank") "DDC") AnnotationAssertion(Annotation( "DrugBank") "DDCYD") AnnotationAssertion(Annotation( "DrugBank") "Dideoxycytidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zalcitabine") AnnotationAssertion( "CHEBI:10101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zalcitabine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zaleplon) AnnotationAssertion( "A pyrazolo[1,5-a]pyrimidine having a nitrile group at position 3 and a 3-(N-ethylacetamido)phenyl substituent at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H15N5O") AnnotationAssertion( "InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3") AnnotationAssertion( "HUNXMJYCHXQEGX-UHFFFAOYSA-N") AnnotationAssertion( "305.33390") AnnotationAssertion( "305.12766") AnnotationAssertion( "CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8153844") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:151319-34-5") AnnotationAssertion(Annotation( "DrugBank") "CAS:151319-34-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:151319-34-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:151319-34-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:151319-34-5") AnnotationAssertion( "DrugBank:DB00962") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2857") AnnotationAssertion( "KEGG:C07484") AnnotationAssertion( "KEGG:D00530") AnnotationAssertion( "LINCS:LSM-5971") AnnotationAssertion( "Patent:US4626538") AnnotationAssertion( "Wikipedia:Zaleplon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zaleplon") AnnotationAssertion( "CHEBI:10102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zaleplon") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diclofenamide) AnnotationAssertion( "A sulfonamide that is benzene-1,3-disulfonamide in which the hydrogens at positions 4 and 5 are substituted by chlorine. An oral carbonic anhydrase inhibitor, it partially suppresses the secretion (inflow) of aqueous humor in the eye and so reduces intraocular pressure. It is used for the treatment of glaucoma.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6Cl2N2O4S2") AnnotationAssertion( "InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)") AnnotationAssertion( "GJQPMPFPNINLKP-UHFFFAOYSA-N") AnnotationAssertion( "305.15900") AnnotationAssertion( "303.91460") AnnotationAssertion( "NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O") AnnotationAssertion( "CHEBI:4505") AnnotationAssertion( "CHEBI:47477") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2703329") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120-97-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120-97-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-97-8") AnnotationAssertion( "DrugBank:DB01144") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:864") AnnotationAssertion( "KEGG:C07459") AnnotationAssertion( "KEGG:D00518") AnnotationAssertion( "LINCS:LSM-3602") AnnotationAssertion( "PDBeChem:I7A") AnnotationAssertion( "Patent:US2835702") AnnotationAssertion( "Wikipedia:Dichlorphenamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,5-dichlorobenzene-1,3-disulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "DICLOFENAMIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diclofenamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-disulfamoyl-4,5-dichlorobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-disulfamyl-4,5-dichlorobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dichloro-5-sulfamylbenzenesulfonamide") AnnotationAssertion(Annotation( "PDBeChem") "4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,5-dichloro-1,3-benzenedisulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-dichloro-1,3-disulfamoylbenzene") AnnotationAssertion(Annotation( "ChEMBL") "4,5-dichloro-benzene-1,3-disulfonic acid diamide") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-dichloro-m-benzenedisulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "DICHLORPHENAMIDE") AnnotationAssertion(Annotation( "ChEMBL") "Dichlorophenamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dichlorphenamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dichlofenamide") AnnotationAssertion(Annotation( "ChEMBL") "dichlorophenamide") AnnotationAssertion(Annotation( "ChEMBL") "dichlorphenamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclofenamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclofenamidum") AnnotationAssertion( "CHEBI:101085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diclofenamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zidovudine) AnnotationAssertion( "A pyrimidine 2',3'-dideoxyribonucleoside compound having a 3'-azido substituent and thymine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13N5O4") AnnotationAssertion( "InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1") AnnotationAssertion( "HBOMLICNUCNMMY-XLPZGREQSA-N") AnnotationAssertion( "267.24130") AnnotationAssertion( "267.09675") AnnotationAssertion( "Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:619601") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:763034") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30516-87-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:30516-87-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:30516-87-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:30516-87-1") AnnotationAssertion( "DrugBank:DB00495") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2861") AnnotationAssertion( "KEGG:C07210") AnnotationAssertion( "KEGG:D00413") AnnotationAssertion( "LINCS:LSM-5806") AnnotationAssertion( "MetaCyc:CPD-15110") AnnotationAssertion( "PDBeChem:AZZ") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19112024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26859826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9203666") AnnotationAssertion( "Patent:US4724232") AnnotationAssertion( "Wikipedia:Zidovudine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-azido-3'-deoxythymidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "AZT") AnnotationAssertion(Annotation( "ChemIDplus") "Azidothymidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Retrovir") AnnotationAssertion(Annotation( "ChemIDplus") "Zidovudin") AnnotationAssertion(Annotation( "ChemIDplus") "Zidovudinum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zidovudine") AnnotationAssertion( "CHEBI:10110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zidovudine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zileuton) AnnotationAssertion( "A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O2S") AnnotationAssertion( "InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)") AnnotationAssertion( "MWLSOWXNZPKENC-UHFFFAOYSA-N") AnnotationAssertion( "236.29126") AnnotationAssertion( "236.06195") AnnotationAssertion( "CC(N(O)C(N)=O)c1cc2ccccc2s1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111406-87-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:111406-87-2") AnnotationAssertion( "DrugBank:DB00744") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2862") AnnotationAssertion( "KEGG:D00414") AnnotationAssertion( "LINCS:LSM-5084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19309543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19645854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20204486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20436887") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4869674") AnnotationAssertion( "Wikipedia:Zileuton") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[1-(1-benzothien-2-yl)ethyl]-1-hydroxyurea") AnnotationAssertion(Annotation( "KEGG_DRUG") "Zileuton") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea") AnnotationAssertion(Annotation( "ChemIDplus") "Leutrol") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea") AnnotationAssertion(Annotation( "ChEBI") "N-[1-(benzo[b]thiophen-2-yl)ethyl]-N-hydroxyurea") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zyflo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zileuton") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zileuton") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zileutonum") AnnotationAssertion( "CHEBI:10112") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zileuton") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ziprasidone) AnnotationAssertion( "A piperazine compound having 1,2-benzothiazol-3-yl- and 2-(6-chloro-1,3-dihydro-2-oxindol-5-yl)ethyl substituents attached to the nitrogen atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21ClN4OS") AnnotationAssertion( "InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)") AnnotationAssertion( "MVWVFYHBGMAFLY-UHFFFAOYSA-N") AnnotationAssertion( "412.93600") AnnotationAssertion( "412.11246") AnnotationAssertion( "Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6669199") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146939-27-7") AnnotationAssertion(Annotation( "DrugBank") "CAS:146939-27-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:146939-27-7") AnnotationAssertion( "DrugBank:DB00246") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2865") AnnotationAssertion( "KEGG:C07568") AnnotationAssertion( "KEGG:D08687") AnnotationAssertion( "LINCS:LSM-5433") AnnotationAssertion( "Patent:EP281309") AnnotationAssertion( "Patent:US4831031") AnnotationAssertion( "Wikipedia:Ziprasidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydro-2H-indol-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ziprasidone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ziprasidona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ziprasidone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ziprasidone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ziprasidonum") AnnotationAssertion( "CHEBI:10119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ziprasidone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zolmitriptan) AnnotationAssertion( "A member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine.") AnnotationAssertion( "0") AnnotationAssertion( "C16H21N3O2") AnnotationAssertion( "InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1") AnnotationAssertion( "ULSDMUVEXKOYBU-ZDUSSCGKSA-N") AnnotationAssertion( "287.357") AnnotationAssertion( "287.16338") AnnotationAssertion( "C1=C2C(=CNC2=CC=C1C[C@@H]3NC(=O)OC3)CCN(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7415010") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:139264-17-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:139264-17-8") AnnotationAssertion( "DrugBank:DB00315") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2869") AnnotationAssertion( "KEGG:C07218") AnnotationAssertion( "KEGG:D00415") AnnotationAssertion( "LINCS:LSM-3208") AnnotationAssertion( "Wikipedia:Zolmitriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "311C90") AnnotationAssertion(Annotation( "IUPHAR") "4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Zipton") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zomig") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Zomigoro") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Zominat") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "zolmitriptan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zolmitriptan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "zolmitriptanum") AnnotationAssertion( "CHEBI:10124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zolmitriptan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zolpidem) AnnotationAssertion( "An imidazo[1,2-a]pyridine compound having a 4-tolyl group at the 2-position, an N,N-dimethylcarbamoylmethyl group at the 3-position and a methyl substituent at the 6-position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21N3O") AnnotationAssertion( "InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3") AnnotationAssertion( "ZAFYATHCZYHLPB-UHFFFAOYSA-N") AnnotationAssertion( "307.38950") AnnotationAssertion( "307.16846") AnnotationAssertion( "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4355785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82626-48-0") AnnotationAssertion(Annotation( "DrugBank") "CAS:82626-48-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82626-48-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:82626-48-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:82626-48-0") AnnotationAssertion( "DrugBank:DB00425") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2870") AnnotationAssertion( "KEGG:C07219") AnnotationAssertion( "KEGG:D08690") AnnotationAssertion( "LINCS:LSM-5560") AnnotationAssertion( "Patent:EP50563") AnnotationAssertion( "Patent:US4382938") AnnotationAssertion( "Wikipedia:Zolpidem") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zolpidem") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zolpidemum") AnnotationAssertion( "CHEBI:10125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zolpidem") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zonisamide) AnnotationAssertion( "A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8N2O3S") AnnotationAssertion( "InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)") AnnotationAssertion( "UBQNRHZMVUUOMG-UHFFFAOYSA-N") AnnotationAssertion( "212.22600") AnnotationAssertion( "212.02556") AnnotationAssertion( "NS(=O)(=O)Cc1noc2ccccc12") AnnotationAssertion( "CHEBI:139857") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1077076") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68291-97-4") AnnotationAssertion(Annotation( "DrugBank") "CAS:68291-97-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68291-97-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68291-97-4") AnnotationAssertion( "DrugBank:DB00909") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2872") AnnotationAssertion( "KEGG:C07504") AnnotationAssertion( "KEGG:D00538") AnnotationAssertion( "LINCS:LSM-3062") AnnotationAssertion( "Patent:JP7877057") AnnotationAssertion( "Patent:US4172896") AnnotationAssertion( "Wikipedia:Zonisamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(1,2-benzisoxazol-3-yl)methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Benzisoxazole-3-methanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-(Sulfamoylmethyl)-1,2-benzisoxazole") AnnotationAssertion(Annotation( "ChEMBL") "Benzo[d]isoxazol-3-yl-methanesulfonamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zonisamida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zonisamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zonisamidum") AnnotationAssertion( "CHEBI:10127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zonisamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diltiazem) AnnotationAssertion( "A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O4S") AnnotationAssertion( "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1") AnnotationAssertion( "HSUGRBWQSSZJOP-RTWAWAEBSA-N") AnnotationAssertion( "414.51800") AnnotationAssertion( "414.16133") AnnotationAssertion( "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O") AnnotationAssertion( "CHEBI:4602") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3573079") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42399-41-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:42399-41-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:42399-41-7") AnnotationAssertion( "DrugBank:DB00343") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:897") AnnotationAssertion( "HMDB:HMDB0014487") AnnotationAssertion( "KEGG:C06958") AnnotationAssertion( "KEGG:D07845") AnnotationAssertion( "LINCS:LSM-2523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11937779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16651034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19167257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23687551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24261918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25122162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8369596") AnnotationAssertion( "Patent:DE1805714") AnnotationAssertion( "Patent:DE3415035") AnnotationAssertion( "Patent:US3562257") AnnotationAssertion( "Patent:US4552695") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3573079") AnnotationAssertion( "VSDB:1863") AnnotationAssertion( "Wikipedia:Diltiazem") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-cis-5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester") AnnotationAssertion(Annotation( "ChEMBL") "(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate") AnnotationAssertion(Annotation( "ChEBI") "(2S-cis)-3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one") AnnotationAssertion(Annotation( "ChEMBL") "Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester") AnnotationAssertion(Annotation( "ChEBI") "D-cis-diltiazem") AnnotationAssertion(Annotation( "ChEBI") "d-cis-diltiazem") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diltiazem") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diltiazem") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diltiazemum") AnnotationAssertion( "CHEBI:101278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diltiazem") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gemifloxacin) AnnotationAssertion( "A 1,4-dihydro-1,8-naphthyridine with a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a substituted pyrrolin-1-yl group at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20FN5O4") AnnotationAssertion( "InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+") AnnotationAssertion( "ZRCVYEYHRGVLOC-HYARGMPZSA-N") AnnotationAssertion( "389.38090") AnnotationAssertion( "389.14993") AnnotationAssertion( "CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8361408") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:175463-14-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:175463-14-6") AnnotationAssertion( "DrugBank:DB01155") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1286") AnnotationAssertion( "KEGG:D08012") AnnotationAssertion( "Patent:EP688772") AnnotationAssertion( "Patent:US5633262") AnnotationAssertion( "Wikipedia:Gemifloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[3-(aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gemifloxacin") AnnotationAssertion( "CHEBI:101853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gemifloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamerazine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N4O2S") AnnotationAssertion( "InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)") AnnotationAssertion( "QPPBRPIAZZHUNT-UHFFFAOYSA-N") AnnotationAssertion( "264.30400") AnnotationAssertion( "264.06810") AnnotationAssertion( "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:249133") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-79-7") AnnotationAssertion(Annotation( "DrugBank") "CAS:127-79-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:127-79-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-79-7") AnnotationAssertion( "DrugBank:DB01581") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2510") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:219949") AnnotationAssertion( "KEGG:D02435") AnnotationAssertion( "LINCS:LSM-5979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13037579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23627444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2434548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24508883") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion( "Patent:US2407966") AnnotationAssertion( "Wikipedia:Sulfamerazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Sulfanilamido)-4-methylpyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfa-4-methylpyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Methyl-2-pyrimidyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfamethyldiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphamerazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamerazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfamerazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamerazinum") AnnotationAssertion( "CHEBI:102130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamerazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiopental) AnnotationAssertion( "A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C11H18N2O2S") AnnotationAssertion( "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "IUJDSEJGGMCXSG-UHFFFAOYSA-N") AnnotationAssertion( "242.33800") AnnotationAssertion( "242.10890") AnnotationAssertion( "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O") AnnotationAssertion( "CHEBI:9560") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:209361") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-75-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-75-5") AnnotationAssertion( "DrugBank:DB00599") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2633") AnnotationAssertion( "KEGG:C07521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10666006") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10841799") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16166909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16897573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18484074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20488867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2215478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23305916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23422796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23490495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23542731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23644730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23879844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9171876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9699097") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:209361") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiopental") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-thiopental") AnnotationAssertion(Annotation( "ChemIDplus") "2-Thio-5-ethyl-5-sec-pentylbarbituric acid") AnnotationAssertion(Annotation( "ChEMBL") "5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Penthiobarbital") AnnotationAssertion(Annotation( "ChemIDplus") "Pentothiobarbital") AnnotationAssertion(Annotation( "ChemIDplus") "Thiopentobarbital") AnnotationAssertion(Annotation( "ChemIDplus") "Thiopentobarbitone") AnnotationAssertion(Annotation( "ChemIDplus") "Thiopentobarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Thiopentone") AnnotationAssertion( "CHEBI:102166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiopental") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cedrol) AnnotationAssertion( "0") AnnotationAssertion( "C15H26O") AnnotationAssertion( "InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1") AnnotationAssertion( "SVURIXNDRWRAFU-OGMFBOKVSA-N") AnnotationAssertion( "222.36630") AnnotationAssertion( "222.19837") AnnotationAssertion( "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2206347") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-53-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-53-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-53-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:605974") AnnotationAssertion( "KEGG:C09631") AnnotationAssertion( "KNApSAcK:C00003112") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8R)-cedran-8-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cedrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-cedrol") AnnotationAssertion(Annotation( "IUPAC") "8betaH-cedran-8-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-cedrol") AnnotationAssertion( "CHEBI:10217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cedrol") SubClassOf( ) SubClassOf( ) # Class: (methohexital) AnnotationAssertion( "A barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N2O3") AnnotationAssertion( "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)") AnnotationAssertion( "NZXKDOXHBHYTKP-UHFFFAOYSA-N") AnnotationAssertion( "262.30430") AnnotationAssertion( "262.13174") AnnotationAssertion( "CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O") AnnotationAssertion( "CHEBI:6833") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89964") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:151-83-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:151-83-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:151-83-7") AnnotationAssertion( "DrugBank:DB00474") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1748") AnnotationAssertion( "KEGG:C07844") AnnotationAssertion( "KEGG:D04985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13919899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20045848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22914630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22914634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23164727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23399487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23422530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23813116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89964") AnnotationAssertion( "Wikipedia:Methohexital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-5-(1-methylpent-2-yn-1-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methohexital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid") AnnotationAssertion(Annotation( "ChEMBL") "5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "ChemIDplus") "5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Methohexital") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methohexitalum") AnnotationAssertion(Annotation( "ChemIDplus") "Methohexitone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metohexital") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-DL-1-methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid") AnnotationAssertion( "CHEBI:102216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methohexital") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamethazine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N4O2S") AnnotationAssertion( "InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)") AnnotationAssertion( "ASWVTGNCAZCNNR-UHFFFAOYSA-N") AnnotationAssertion( "278.33000") AnnotationAssertion( "278.08375") AnnotationAssertion( "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:261304") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-68-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-68-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-68-1") AnnotationAssertion( "DrugBank:DB01582") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2502") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1009759") AnnotationAssertion( "HMDB:HMDB0015522") AnnotationAssertion( "KEGG:C19530") AnnotationAssertion( "KEGG:D02436") AnnotationAssertion( "LINCS:LSM-5295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14552772") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15603963") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17311370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17596632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20028131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23218311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23384282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23434485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23454458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23562141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23636590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23673752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23673946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23704574") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7021831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7328159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8199304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9886437") AnnotationAssertion( "Patent:EP1861101") AnnotationAssertion( "Patent:GB546158") AnnotationAssertion( "Patent:GB552887") AnnotationAssertion( "Patent:US2407966") AnnotationAssertion( "Patent:US3119818") AnnotationAssertion( "Patent:WO2005016386") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:261304") AnnotationAssertion( "VSDB:1829") AnnotationAssertion( "Wikipedia:Sulfadimidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfanilamido-4,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4,6-Dimethyl-2-sulfanilamidopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide") AnnotationAssertion(Annotation( "ChEBI") "SMZ") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfadimethyldiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfadimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfametazina") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfametazyny") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfamezathine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphadimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphamethazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadimidina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfadimidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadimidinum") AnnotationAssertion(Annotation( "ChEBI") "sulfamethazone") AnnotationAssertion( "CHEBI:102265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamethazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfisoxazole) AnnotationAssertion( "A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13N3O3S") AnnotationAssertion( "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3") AnnotationAssertion( "NHUHCSRWZMLRLA-UHFFFAOYSA-N") AnnotationAssertion( "267.30400") AnnotationAssertion( "267.06776") AnnotationAssertion( "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C") AnnotationAssertion( "CHEBI:9343") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:263871") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-69-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-69-5") AnnotationAssertion( "DrugBank:DB00263") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2529") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:864477") AnnotationAssertion( "KEGG:C07318") AnnotationAssertion( "KEGG:D00450") AnnotationAssertion( "LINCS:LSM-3120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1861917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4960234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7356572") AnnotationAssertion( "Patent:US2430094") AnnotationAssertion( "Wikipedia:Sulfisoxazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethyl-5-sulfanilamidoisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethyl-5-sulfonamidoisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethyl-5-sulphanilamidoisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethyl-5-sulphonamidoisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethylisoxazole-5-sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dimethylisoxazole-5-sulphanilamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "5-Sulfanilamido-3,4-dimethylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "5-Sulphanilamido-3,4-dimethyl-isoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide") AnnotationAssertion(Annotation( "DrugBank") "Sulfadimethylisoxazole") AnnotationAssertion(Annotation( "DrugBank") "Sulfafurazol") AnnotationAssertion(Annotation( "DrugBank") "Sulfaisoxazole") AnnotationAssertion(Annotation( "DrugBank") "Sulfasoxazole") AnnotationAssertion(Annotation( "DrugBank") "Sulfisonazole") AnnotationAssertion(Annotation( "DrugBank") "Sulfisoxasole") AnnotationAssertion(Annotation( "DrugBank") "Sulfisoxazol") AnnotationAssertion(Annotation( "DrugBank") "Sulfofurazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Sulphadimethylisoxazole") AnnotationAssertion(Annotation( "DrugBank") "Sulphafurazol") AnnotationAssertion(Annotation( "DrugBank") "Sulphafurazole") AnnotationAssertion(Annotation( "DrugBank") "Sulphaisoxazole") AnnotationAssertion(Annotation( "DrugBank") "Sulphisoxazol") AnnotationAssertion(Annotation( "DrugBank") "Sulphofurazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfafurazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfafurazolum") AnnotationAssertion( "CHEBI:102484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfisoxazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamethoxypyridazine) AnnotationAssertion( "A sulfonamide consisting of pyridazine having a methoxy substituent at the 6-position and a 4-aminobenzenesulfonamido group at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N4O3S") AnnotationAssertion( "InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)") AnnotationAssertion( "VLYWMPOKSSWJAL-UHFFFAOYSA-N") AnnotationAssertion( "280.304") AnnotationAssertion( "280.06301") AnnotationAssertion( "C1=CC(=CC=C1N)S(NC2=NN=C(C=C2)OC)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:277076") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-35-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:80-35-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:80-35-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2515") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1443440") AnnotationAssertion( "KEGG:D02439") AnnotationAssertion( "LINCS:LSM-5204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13363378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13488278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13521763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13559967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13583950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13615757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13635077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183348") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7486915") AnnotationAssertion( "Patent:US2712012") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:277076") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-Aminobenzenesulfamido)-6-methoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Methoxy-6-sulfanylamidopyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Sulfa-6-methoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Sulfanilamide-6-methoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Sulfanilamido-6-methoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-p-Aminobenzenesulphonamido-6-methoxypyridazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-Methoxy-3-pyridazinylsulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "6-Methoxy-3-sulfanilamidopyridazine") AnnotationAssertion(Annotation( "ChemIDplus") "6-Sulfanilamido-3-methoxypyridazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Solfametossipiridazina") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfametoxipiridazine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphamethoxypyridazine") AnnotationAssertion(Annotation( "ChEBI") "sulfamethoxipyridazine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfamethoxypyridazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamethoxypyridazinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfametoxipiridazina") AnnotationAssertion( "CHEBI:102516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamethoxypyridazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butalbital) AnnotationAssertion( "A member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O3") AnnotationAssertion( "InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "UZVHFVZFNXBMQJ-UHFFFAOYSA-N") AnnotationAssertion( "224.25630") AnnotationAssertion( "224.11609") AnnotationAssertion( "CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:202119") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-26-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-26-9") AnnotationAssertion( "DrugBank:DB00241") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:441") AnnotationAssertion( "HMDB:HMDB0014386") AnnotationAssertion( "KEGG:D03182") AnnotationAssertion( "LINCS:LSM-5793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23682958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24400754") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:202119") AnnotationAssertion( "Wikipedia:Butalbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2-methylpropyl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione") AnnotationAssertion(Annotation( "ChEMBL") "5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "ChemIDplus") "5-allyl-5-(2'-methyl-n-propyl) barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-5-(2-methylpropyl)barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "ChemIDplus") "5-allyl-5-isobutylbarbituric acid") AnnotationAssertion(Annotation( "ChEBI") "5-isobutyl-5-allylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "allylbarbital") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "allylbarbitone") AnnotationAssertion(Annotation( "ChemIDplus") "allylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "butalbarbital") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butalbital") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butalbitalum") AnnotationAssertion(Annotation( "ChemIDplus") "iso-butylallylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "itobarbital") AnnotationAssertion(Annotation( "ChemIDplus") "tetrallobarbital") AnnotationAssertion( "CHEBI:102524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butalbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-ergocryptine) AnnotationAssertion( "Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine.") AnnotationAssertion( "0") AnnotationAssertion( "C32H41N5O5") AnnotationAssertion( "InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1") AnnotationAssertion( "YDOTUXAWKBPQJW-NSLWYYNWSA-N") AnnotationAssertion( "575.69840") AnnotationAssertion( "575.31077") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78810") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:511-09-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:511-09-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:885") AnnotationAssertion( "KEGG:C07545") AnnotationAssertion( "KNApSAcK:C00001721") AnnotationAssertion( "LINCS:LSM-3664") AnnotationAssertion( "Patent:US2447214") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Ergocryptine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione") AnnotationAssertion(Annotation( "ChemIDplus") "12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione") AnnotationAssertion( "CHEBI:10276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-ergocryptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-Methyl-m-tyramine) AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO") AnnotationAssertion( "InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3") AnnotationAssertion( "WTDGMHYYGNJEKQ-UHFFFAOYSA-N") AnnotationAssertion( "151.206") AnnotationAssertion( "151.09971") AnnotationAssertion( "CC(N)Cc1cccc(O)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1075-61-2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:18840-47-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1290") AnnotationAssertion( "KEGG:C11776") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Methyl-m-tyramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gepefrine") AnnotationAssertion(Annotation( "DrugCentral") "d-alpha-Methyl-m-tyramine") AnnotationAssertion( "CHEBI:10302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-Methyl-m-tyramine") SubClassOf( ) # Class: (1-naphthol) AnnotationAssertion( "A naphthol carrying a hydroxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8O") AnnotationAssertion( "InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H") AnnotationAssertion( "KJCVRFUGPWSIIH-UHFFFAOYSA-N") AnnotationAssertion( "144.16992") AnnotationAssertion( "144.05751") AnnotationAssertion( "Oc1cccc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1817321") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-15-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-15-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-15-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:69192") AnnotationAssertion( "HMDB:HMDB0012138") AnnotationAssertion( "KEGG:C11714") AnnotationAssertion( "MetaCyc:NAPHTHOL") AnnotationAssertion( "PDBeChem:1NP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16721410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18966375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740618") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1817321") AnnotationAssertion( "Wikipedia:1-Naphthol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Naphthol") AnnotationAssertion(Annotation( "UniProt") "1-naphthol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalen-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-hydroxynaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-naphthalenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Naphthol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxynaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-naphthol") AnnotationAssertion( "CHEBI:10319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-naphthol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-terpinene) AnnotationAssertion( "One of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3") AnnotationAssertion( "YHQGMYUVUMAZJR-UHFFFAOYSA-N") AnnotationAssertion( "136.23404") AnnotationAssertion( "136.12520") AnnotationAssertion( "CC(C)C1=CC=C(C)CC1") AnnotationAssertion( "BPDB:2014") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1853379") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-86-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-86-5") AnnotationAssertion( "HMDB:HMDB0036995") AnnotationAssertion( "KEGG:C09898") AnnotationAssertion( "KNApSAcK:C00003060") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15621337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16780354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20387784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22164802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23833899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24020201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8655097") AnnotationAssertion( "Patent:WO2010099985") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1853379") AnnotationAssertion( "Wikipedia:Terpinene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Terpinene") AnnotationAssertion(Annotation( "UniProt") "alpha-terpinene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene") AnnotationAssertion(Annotation( "ChemIDplus") "1-isopropyl-4-methyl-1,3-cyclohexadiene") AnnotationAssertion(Annotation( "ChemIDplus") "Terpilene") AnnotationAssertion(Annotation( "ChemIDplus") "p-Mentha-1,3-diene") AnnotationAssertion( "CHEBI:10334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-terpinene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-aminohippuric acid) AnnotationAssertion( "An N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10N2O3") AnnotationAssertion( "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)") AnnotationAssertion( "HSMNQINEKMPTIC-UHFFFAOYSA-N") AnnotationAssertion( "194.18730") AnnotationAssertion( "194.06914") AnnotationAssertion( "Nc1ccc(cc1)C(=O)NCC(O)=O") AnnotationAssertion( "CHEBI:59134") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1216376") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-78-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:61-78-9") AnnotationAssertion( "DrugBank:DB00345") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:165") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:848144") AnnotationAssertion( "HMDB:HMDB0001867") AnnotationAssertion( "KEGG:D06890") AnnotationAssertion( "LINCS:LSM-5739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11060218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11078692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11443229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12523660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12552490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20439170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22036005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22273603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22460716") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2496229") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1213676") AnnotationAssertion( "Wikipedia:Aminohippuric_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-aminobenzoyl)glycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "4-aminohippuric acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Aminohippuric acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-Aminobenzoyl)aminoacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-Aminobenzoyl)glycine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(para-aminobenzoyl)glycine") AnnotationAssertion(Annotation( "SUBMITTER") "PAH") AnnotationAssertion(Annotation( "HMDB") "Paha") AnnotationAssertion(Annotation( "SUBMITTER") "p-aminohippurate") AnnotationAssertion(Annotation( "ChemIDplus") "para-Aminohippuric acid") AnnotationAssertion(Annotation( "HMDB") "paraaminohippuric acid") AnnotationAssertion( "CHEBI:104011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-aminohippuric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-naphthol) AnnotationAssertion( "A naphthol carrying a hydroxy group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8O") AnnotationAssertion( "InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H") AnnotationAssertion( "JWAZRIHNYRIHIV-UHFFFAOYSA-N") AnnotationAssertion( "144.173") AnnotationAssertion( "144.05751") AnnotationAssertion( "OC1=CC2=CC=CC=C2C=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:742134") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135-19-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135-19-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:135-19-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3370") AnnotationAssertion( "FooDB:FDB000877") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27395") AnnotationAssertion( "HMDB:HMDB0012322") AnnotationAssertion( "KEGG:C11713") AnnotationAssertion( "MetaCyc:CPD-8131") AnnotationAssertion( "PDBeChem:03V") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13386410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14751800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18515997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18856458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20260560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22069470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23344974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29987264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30572877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30828382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32206945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33862438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34033865") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:742134") AnnotationAssertion( "Wikipedia:2-Naphthol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Naphthol") AnnotationAssertion(Annotation( "UniProt") "2-naphthol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalen-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Naftol") AnnotationAssertion(Annotation( "HMDB") "2-hydroxynaphthalene") AnnotationAssertion(Annotation( "ChemIDplus") "2-naftolo") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-naphthalenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-naphtol") AnnotationAssertion(Annotation( "HMDB") Annotation( ) "Antioxygene BN") AnnotationAssertion(Annotation( "HMDB") Annotation( ) "Azogen Developer A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "C.I. Azoic Coupling Component 1") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "C.I. Developer 5") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Developer A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Developer AMS") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Developer BN") AnnotationAssertion(Annotation( "ChemIDplus") "Isonaphthol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Naftol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Naphthol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Naphtol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-hydroxynaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-hydroxynaphthalene") AnnotationAssertion(Annotation( "ChemIDplus") "beta-naftolo") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-naphthol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-naphthyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-naphthyl hydroxide") AnnotationAssertion( "CHEBI:10432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-naphthol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (electron) AnnotationAssertion( "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV.") AnnotationAssertion( "-1") AnnotationAssertion( "0.000548579903") AnnotationAssertion( "0.0") AnnotationAssertion( "KEGG:C05359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21614077") AnnotationAssertion( "Wikipedia:Electron") AnnotationAssertion(Annotation( "ChEBI") "electron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "electron") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "electron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Elektron") AnnotationAssertion(Annotation( "IUPAC") "beta") AnnotationAssertion(Annotation( "ChEBI") "beta(-)") AnnotationAssertion(Annotation( "IUPAC") "beta-particle") AnnotationAssertion(Annotation( "IUPAC") "e") AnnotationAssertion(Annotation( "UniProt") "e(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "e-") AnnotationAssertion(Annotation( "IUPAC") "negatron") AnnotationAssertion( "CHEBI:10545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "electron") SubClassOf( ) # Class: (gamma-nonanolactone) AnnotationAssertion( "0") AnnotationAssertion( "C9H16O2") AnnotationAssertion( "InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1") AnnotationAssertion( "OALYTRUKMRCXNH-QMMMGPOBSA-N") AnnotationAssertion( "156.222") AnnotationAssertion( "156.11503") AnnotationAssertion( "CCCCC[C@H]1CCC(=O)O1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:104-61-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57084-16-9") AnnotationAssertion( "HMDB:HMDB0031531") AnnotationAssertion( "KEGG:C08501") AnnotationAssertion( "KNApSAcK:C00001318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20809147") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "5-pentyloxolan-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydro-5-pentyl-2(3H)-furanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Nonalactone") AnnotationAssertion( "CHEBI:10575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-nonanolactone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-terpinene) AnnotationAssertion( "One of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3") AnnotationAssertion( "YKFLAYDHMOASIY-UHFFFAOYSA-N") AnnotationAssertion( "136.23404") AnnotationAssertion( "136.12520") AnnotationAssertion( "CC(C)C1=CCC(C)=CC1") AnnotationAssertion( "BPDB:2013") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-85-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-85-4") AnnotationAssertion( "HMDB:HMDB0005806") AnnotationAssertion( "KEGG:C09900") AnnotationAssertion( "KNApSAcK:C00003061") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090027") AnnotationAssertion( "MetaCyc:CPD-8736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12696969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24066512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2038347") AnnotationAssertion( "Wikipedia:Terpinene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Terpinene") AnnotationAssertion(Annotation( "UniProt") "gamma-terpinene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1,4-p-Menthadiene") AnnotationAssertion(Annotation( "HMDB") "1-Isopropyl-4-methyl-1,4-cyclohexadiene") AnnotationAssertion(Annotation( "HMDB") "1-Isopropyl-4-methylcyclohexa-1,4-diene") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene") AnnotationAssertion(Annotation( "ChEBI") "1-methyl-4-propan-2-ylcyclohexa-1,4-diene") AnnotationAssertion(Annotation( "ChemIDplus") "4-Isopropyl-1-methyl-1,4-cyclohexadiene") AnnotationAssertion(Annotation( "ChemIDplus") "Crithmene") AnnotationAssertion(Annotation( "ChemIDplus") "Moslene") AnnotationAssertion(Annotation( "ChemIDplus") "p-Mentha-1,4-diene") AnnotationAssertion( "CHEBI:10577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-terpinene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (m-toluic acid) AnnotationAssertion( "A methylbenzoic acid carrying a methyl substituent at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O2") AnnotationAssertion( "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)") AnnotationAssertion( "GPSDUZXPYCFOSQ-UHFFFAOYSA-N") AnnotationAssertion( "136.14790") AnnotationAssertion( "136.05243") AnnotationAssertion( "Cc1cccc(c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:970526") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-04-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-04-7") AnnotationAssertion( "KEGG:C07211") AnnotationAssertion( "MetaCyc:CPD-8775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11339298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22251573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2489427") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:970526") AnnotationAssertion( "Wikipedia:M-Toluic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylbenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Toluic Acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-toluic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Bethylbenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Methylbenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Toluylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "meta-Toluic acid") AnnotationAssertion( "CHEBI:10589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "m-toluic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (n-propyl gallate) AnnotationAssertion( "0") AnnotationAssertion( "C10H12O5") AnnotationAssertion( "InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3") AnnotationAssertion( "ZTHYODDOHIVTJV-UHFFFAOYSA-N") AnnotationAssertion( "212.200") AnnotationAssertion( "212.06847") AnnotationAssertion( "CCCOC(=O)c1cc(O)c(O)c(O)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:121-79-9") AnnotationAssertion( "HMDB:HMDB0033835") AnnotationAssertion( "KEGG:C11155") AnnotationAssertion( "KEGG:D02382") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Propyl gallate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propyl gallate") AnnotationAssertion( "CHEBI:10607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "n-propyl gallate") SubClassOf( ) # Class: (omega-hydroxy fatty acid) AnnotationAssertion( "Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega).") AnnotationAssertion( "CH2O3(CH2)n") AnnotationAssertion( "KEGG:C03547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13771448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16660004") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "omega-Hydroxy fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy fatty acids") AnnotationAssertion( "CHEBI:10615") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-hydroxy fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (scyllo-inositol) AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-") AnnotationAssertion( "CDAISMWEOUEBRE-CDRYSYESSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:26614") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2206312") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:488-59-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:488-59-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:488-59-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:561300") AnnotationAssertion( "KEGG:C06153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24352657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2206312") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "scyllo-Inositol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "scyllo-inositol") AnnotationAssertion(Annotation( "UniProt") "scyllo-inositol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol") AnnotationAssertion(Annotation( "IUPAC") "1,3,5/2,4,6-cyclohexanehexol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Cocositol") AnnotationAssertion(Annotation( "ChemIDplus") "Quercinitol") AnnotationAssertion(Annotation( "ChemIDplus") "Scyllitol") AnnotationAssertion( "CHEBI:10642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "scyllo-inositol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sumatriptan) AnnotationAssertion( "A sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O2S") AnnotationAssertion( "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3") AnnotationAssertion( "KQKPFRSPSRPDEB-UHFFFAOYSA-N") AnnotationAssertion( "295.40000") AnnotationAssertion( "295.13545") AnnotationAssertion( "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5346011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103628-46-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103628-46-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:103628-46-2") AnnotationAssertion( "DrugBank:DB00669") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2543") AnnotationAssertion( "HMDB:HMDB0005037") AnnotationAssertion( "KEGG:C07319") AnnotationAssertion( "KEGG:D00451") AnnotationAssertion( "LINCS:LSM-5618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11045888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11401410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12172708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12856385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12917936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15652399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16120224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16142613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17557349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18442019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19619527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19825906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22106962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22150557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22272067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22302025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22435741") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5346011") AnnotationAssertion( "Wikipedia:Sumatriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide") AnnotationAssertion(Annotation( "IUPHAR") "1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Imigran") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Imitrex") AnnotationAssertion(Annotation( "DrugBank") "Sumatran") AnnotationAssertion(Annotation( "DrugBank") "Sumax") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sumatriptan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sumatriptan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sumatriptanum") AnnotationAssertion( "CHEBI:10650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sumatriptan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metoclopramide) AnnotationAssertion( "A member of the class of benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22ClN3O2") AnnotationAssertion( "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)") AnnotationAssertion( "TTWJBBZEZQICBI-UHFFFAOYSA-N") AnnotationAssertion( "299.79600") AnnotationAssertion( "299.14005") AnnotationAssertion( "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC") AnnotationAssertion( "CHEBI:6898") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:364-62-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:364-62-5") AnnotationAssertion( "DrugBank:DB01233") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1782") AnnotationAssertion( "HMDB:HMDB0015363") AnnotationAssertion( "KEGG:C07868") AnnotationAssertion( "KEGG:D00726") AnnotationAssertion( "LINCS:LSM-3689") AnnotationAssertion( "Patent:BE620543") AnnotationAssertion( "Patent:US3177252") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1884366") AnnotationAssertion( "VSDB:1821") AnnotationAssertion( "Wikipedia:Metoclopramide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-methoxy-4-amino-5-chloro-N,N-(dimethylaminoethyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "2-methoxy-5-chloroprocainamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-5-chloro-2-methoxy-N-(beta-diethylaminoethyl)benzamide") AnnotationAssertion(Annotation( "ChEMBL") "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-5-chloro-N-(2-(diethylamino)ethyl)-o-anisamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Elieten") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Reliveran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metoclopramida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metoclopramide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metoclopramidum") AnnotationAssertion( "CHEBI:107736") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metoclopramide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clodronic acid) AnnotationAssertion( "An organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as the disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases.") AnnotationAssertion( "0") AnnotationAssertion( "CH4Cl2O6P2") AnnotationAssertion( "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)") AnnotationAssertion( "ACSIXWWBWUQEHA-UHFFFAOYSA-N") AnnotationAssertion( "244.89200") AnnotationAssertion( "243.88602") AnnotationAssertion( "OP(O)(=O)C(Cl)(Cl)P(O)(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1876367") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10596-23-3") AnnotationAssertion( "DrugBank:DB00720") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:690") AnnotationAssertion( "KEGG:D03545") AnnotationAssertion( "LINCS:LSM-5802") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15658873") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7818726") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8421279") AnnotationAssertion( "Patent:BE672205") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(dichloromethanediyl)bis(phosphonic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(Dichloro-phosphono-methyl)-phosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "(dichloromethylene)bisphosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "(dichloromethylene)diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide clodronique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido clodronico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum clodronicum") AnnotationAssertion(Annotation( "ChemIDplus") "clodronate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clodronic acid") AnnotationAssertion(Annotation( "ChemIDplus") "clodronsaeure") AnnotationAssertion(Annotation( "ChEBI") "dichloromethylene-1,1-bisphosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "dichloromethylene-1,1-diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "dichloromethylidene diphosphonate") AnnotationAssertion( "CHEBI:110423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clodronic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-carnitine) AnnotationAssertion( "The (S)-enantiomer of carnitine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1") AnnotationAssertion( "PHIQHXFUZVPYII-LURJTMIESA-N") AnnotationAssertion( "161.19894") AnnotationAssertion( "161.10519") AnnotationAssertion( "C[N+](C)(C)C[C@@H](O)CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4292316") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:541-14-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:541-14-0") AnnotationAssertion( "KEGG:C15025") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-hydroxy-4-(trimethylammonio)butanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Carnitine") AnnotationAssertion(Annotation( "UniProt") "(S)-carnitine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "Carnitine D-form") AnnotationAssertion(Annotation( "ChemIDplus") "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "d-Carnitine") AnnotationAssertion( "CHEBI:11060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-carnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.1.1.8 (histamine N-methyltransferase) inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of histamine N-methyltransferase (EC 2.1.1.8).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.8 (histamine N-methyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.8 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.8 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:histamine N-tele-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:histamine N-tele-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosylmethionine-histamine N-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosylmethionine-histamine N-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histamine 1-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histamine 1-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histamine methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histamine methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histamine-methylating enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histamine-methylating enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "imidazolemethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "imidazolemethyltransferase inhibitors") AnnotationAssertion( "CHEBI:110725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.8 (histamine N-methyltransferase) inhibitor") SubClassOf( ) # Class: (nordazepam) AnnotationAssertion( "A 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11ClN2O") AnnotationAssertion( "InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)") AnnotationAssertion( "AKPLHCDWDRPJGD-UHFFFAOYSA-N") AnnotationAssertion( "270.71400") AnnotationAssertion( "270.05599") AnnotationAssertion( "Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1") AnnotationAssertion( "CHEBI:7624") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1088-11-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1088-11-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:816") AnnotationAssertion( "KEGG:C07486") AnnotationAssertion( "KEGG:D08283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:360230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:364005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:367407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4953859") AnnotationAssertion( "Patent:BE620020") AnnotationAssertion( "Patent:DE1136709") AnnotationAssertion( "Patent:US3051701") AnnotationAssertion( "Patent:US3202699") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:751823") AnnotationAssertion( "Wikipedia:Desmethyldiazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Demethyldiazepam") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "Chlordesmethyldiazepam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Chlordesmethyldiazepam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Dealkylprazepam") AnnotationAssertion(Annotation( "ChemIDplus") "Desmethyldiazepam") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Desmethyldiazepam") AnnotationAssertion(Annotation( "ChemIDplus") "N-Demethyldiazepam") AnnotationAssertion(Annotation( "ChemIDplus") "N-Deoxydemoxepam") AnnotationAssertion(Annotation( "ChemIDplus") "N-Desmethyldiazepam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N1-Desmethyldiazepam") AnnotationAssertion(Annotation( "ChemIDplus") "Nordiazepam") AnnotationAssertion(Annotation( "ChemIDplus") "Norprazepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nordazepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nordazepamum") AnnotationAssertion( "CHEBI:111762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nordazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium ascorbate) AnnotationAssertion( "An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NaO6") AnnotationAssertion( "InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1") AnnotationAssertion( "PPASLZSBLFJQEF-RXSVEWSESA-M") AnnotationAssertion( "198.106") AnnotationAssertion( "198.01403") AnnotationAssertion( "[Na+].O1C(=O)C(O)=C([O-])[C@]1([C@H](CO)O)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-03-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:134-03-2") AnnotationAssertion( "Chemspider:16736174") AnnotationAssertion( "DrugBank:DB14482") AnnotationAssertion( "FooDB:FDB001226") AnnotationAssertion( "KEGG:D05853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26386330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26755225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26818978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27011749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29669302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30352326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30902302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32172678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33474574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33573953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34151070") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5465157") AnnotationAssertion( "Wikipedia:Sodium_ascorbate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L-ascorbic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "L-ascorbic acid, monosodium salt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ascorbate de sodium") AnnotationAssertion(Annotation( "ChemIDplus") "ascorbic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "monosodium L-ascorbate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "natrii ascorbas") AnnotationAssertion(Annotation( "ChEBI") "sodium L-ascorbate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sodium ascorbate") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin C sodium") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin C, sodium salt") AnnotationAssertion( "CHEBI:113451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium ascorbate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erlotinib) AnnotationAssertion( "A quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23N3O4") AnnotationAssertion( "InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)") AnnotationAssertion( "AAKJLRGGTJKAMG-UHFFFAOYSA-N") AnnotationAssertion( "393.43570") AnnotationAssertion( "393.16886") AnnotationAssertion( "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC") AnnotationAssertion( "CHEBI:40877") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:183321-74-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:183321-74-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:183321-74-6") AnnotationAssertion( "DrugBank:DB00530") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1045") AnnotationAssertion( "HMDB:HMDB0014671") AnnotationAssertion( "KEGG:D07907") AnnotationAssertion( "LINCS:LSM-1097") AnnotationAssertion( "PDBeChem:AQ4") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12270171") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14684309") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15711537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16014882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16014883") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16480284") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17889528") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17983745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29448920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29579331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29687154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30039303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30071517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30150014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30158288") AnnotationAssertion( "Patent:US2010094004") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8798958") AnnotationAssertion( "Wikipedia:Erlotinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "[6,7-bis(2-methoxy-ethoxy)quinazoline-4-yl]-(3-ethynylphenyl)amine") AnnotationAssertion(Annotation( "DrugBank") "[6,7-bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "erlotinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "erlotinibum") AnnotationAssertion( "CHEBI:114785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erlotinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium disulfite) AnnotationAssertion( "An inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "Na2O5S2") AnnotationAssertion( "InChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2") AnnotationAssertion( "HRZFUMHJMZEROT-UHFFFAOYSA-L") AnnotationAssertion( "190.109") AnnotationAssertion( "189.89825") AnnotationAssertion( "S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-57-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:7681-57-4") AnnotationAssertion( "KEGG:D02054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26515667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26700884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26799451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26928470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27037703") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18846778") AnnotationAssertion( "Wikipedia:Sodium_metabisulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium oxido(oxo)-kappa(4)-sulfanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium disulfite") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium disulphite") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium metabisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium pyrosulfite") AnnotationAssertion(Annotation( "ChemIDplus") "Disulfurous acid, disodium salt") AnnotationAssertion(Annotation( "ChEBI") "E223") AnnotationAssertion(Annotation( "ChEBI") "Na2S2O5") AnnotationAssertion(Annotation( "ChemIDplus") "Pyrosulfurous acid, disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium metabisulphite") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sodium pyrosulfite") AnnotationAssertion(Annotation( "ChEBI") "sodium metabisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium pyrosulphite") AnnotationAssertion( "CHEBI:114786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium disulfite") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-quinuclidinol) AnnotationAssertion( "Quinuclidine in which a hydrogen atom at position 3 is substituted by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H13NO") AnnotationAssertion( "InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2") AnnotationAssertion( "IVLICPVPXWEGCA-UHFFFAOYSA-N") AnnotationAssertion( "127.18420") AnnotationAssertion( "127.09971") AnnotationAssertion( "OC1C[N@@]2CC[C@H]1CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1619-34-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1619-34-7") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8487254") AnnotationAssertion( "Patent:US2648667") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-azabicyclo[2.2.2]octan-3-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-3-quinuclidinol") AnnotationAssertion(Annotation( "ChEMBL") "1-Aza-bicyclo[2.2.2]octan-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-hydroxy-1-azabicyclo[2.2.2]octane") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxyquinuclidine") AnnotationAssertion(Annotation( "ChemIDplus") "quinuclidin-3-ol") AnnotationAssertion( "CHEBI:115239") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-quinuclidinol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (nomifensine) AnnotationAssertion( "An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18N2") AnnotationAssertion( "InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3") AnnotationAssertion( "XXPANQJNYNUNES-UHFFFAOYSA-N") AnnotationAssertion( "238.32750") AnnotationAssertion( "238.14700") AnnotationAssertion( "CN1CC(c2ccccc2)c2cccc(N)c2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:484561") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24526-64-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:24526-64-5") AnnotationAssertion( "DrugBank:DB04821") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1958") AnnotationAssertion( "LINCS:LSM-4388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1502708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24766210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7189402") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:484561") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Nomifensine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Nomifensin") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Nomifensine") AnnotationAssertion(Annotation( "ChEBI") "2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine") AnnotationAssertion(Annotation( "ChemIDplus") "8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline") AnnotationAssertion(Annotation( "ChEBI") "D,L-nomifensine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Nomifenison") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Nomifensin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Nomiphensine") AnnotationAssertion(Annotation( "ChEBI") "R/S-nomifensine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nomifensina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nomifensine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nomifensinum") AnnotationAssertion( "CHEBI:116225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nomifensine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lomefloxacin) AnnotationAssertion( "A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19F2N3O3") AnnotationAssertion( "InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)") AnnotationAssertion( "ZEKZLJVOYLTDKK-UHFFFAOYSA-N") AnnotationAssertion( "351.34790") AnnotationAssertion( "351.13945") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12") AnnotationAssertion( "CHEBI:6517") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4210041") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98079-51-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98079-51-7") AnnotationAssertion( "DrugBank:DB00978") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1594") AnnotationAssertion( "KEGG:C07078") AnnotationAssertion( "KEGG:D02318") AnnotationAssertion( "LINCS:LSM-5145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11195849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3134843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3348607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3476021") AnnotationAssertion( "Patent:DE3433924") AnnotationAssertion( "Patent:US4528287") AnnotationAssertion( "Wikipedia:Lomefloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Dihydro-6,8-difluoro-1-ethyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "LFLX") AnnotationAssertion(Annotation( "DrugBank") "Lomefloxacine") AnnotationAssertion(Annotation( "DrugBank") "Lomefloxacino") AnnotationAssertion(Annotation( "DrugBank") "Lomefloxacinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lomefloxacin") AnnotationAssertion( "CHEBI:116278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lomefloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzocaine) AnnotationAssertion( "A benzoate ester having 4-aminobenzoic acid as the acid component and ethanol as the alcohol component. A surface anaesthetic, it is used to suppress the gag reflex, and as a lubricant and topical anaesthetic on the larynx, mouth, nasal cavity, respiratory tract, oesophagus, rectum, urinary tract, and vagina.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3") AnnotationAssertion( "BLFLLBZGZJTVJG-UHFFFAOYSA-N") AnnotationAssertion( "165.18910") AnnotationAssertion( "165.07898") AnnotationAssertion( "CCOC(=O)c1ccc(N)cc1") AnnotationAssertion( "CHEBI:3030") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:638434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-09-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-09-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:94-09-7") AnnotationAssertion( "DrugBank:DB01086") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:323") AnnotationAssertion( "HMDB:HMDB0004992") AnnotationAssertion( "KEGG:C07527") AnnotationAssertion( "KEGG:D00552") AnnotationAssertion( "LINCS:LSM-5830") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10866370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1155304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12574744") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16640711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18971079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22015737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22105694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22551703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22556388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23301559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23565580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23696166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25097477") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:638434") AnnotationAssertion( "Wikipedia:Benzocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 4-aminobenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-aminobenzoic acid ethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Amben ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Benzocaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Benzocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Benzocainum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl aminobenzoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ethyl p-aminobenzoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ethyl p-aminophenylcarboxylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-(Ethoxycarbonyl)aniline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Carbethoxyaniline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Ethoxycarboxylic aniline") AnnotationAssertion( "CHEBI:116735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nipecotic acid) AnnotationAssertion( "A piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO2") AnnotationAssertion( "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)") AnnotationAssertion( "XJLSEXAGTJCILF-UHFFFAOYSA-N") AnnotationAssertion( "129.15700") AnnotationAssertion( "129.07898") AnnotationAssertion( "OC(=O)C1CCCNC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:81096") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:498-95-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1782986") AnnotationAssertion( "LINCS:LSM-6517") AnnotationAssertion( "Patent:US3159639") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperidine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-piperidinecarboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "Piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "hexahydronicotinic acid") AnnotationAssertion( "CHEBI:116931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nipecotic acid") SubClassOf( ) SubClassOf( ) # Class: (fosinoprilat) AnnotationAssertion( "A phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C23H34NO5P") AnnotationAssertion( "InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1") AnnotationAssertion( "WOIWWYDXDVSWAZ-RTWAWAEBSA-N") AnnotationAssertion( "435.49350") AnnotationAssertion( "435.21746") AnnotationAssertion( "[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6492772") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95399-71-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:95399-71-6") AnnotationAssertion( "KEGG:D03772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10606834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17482898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7751424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9549638") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6492772") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-cyclohexyl-1-{[hydroxy(4-phenylbutyl)phosphoryl]acetyl}-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S,4S)-4-cyclohexyl-1-{2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(2S,4S)-4-cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(4S)-4-cyclohexyl-1-((hydroxy(4-phenylbutyl)phosphinyl)acetyl)-L-proline") AnnotationAssertion(Annotation( "ChEMBL") "4-Cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "fosinopril diacid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosinoprilat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fosinoprilat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosinoprilatum") AnnotationAssertion(Annotation( "ChemIDplus") "fosinoprilic acid") AnnotationAssertion( "CHEBI:116962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosinoprilat") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (efavirenz) AnnotationAssertion( "1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C14H9ClF3NO2") AnnotationAssertion( "InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1") AnnotationAssertion( "XPOQHMRABVBWPR-ZDUSSCGKSA-N") AnnotationAssertion( "315.67500") AnnotationAssertion( "315.02739") AnnotationAssertion( "FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1") AnnotationAssertion( "CHEBI:190461") AnnotationAssertion( "CHEBI:47396") AnnotationAssertion( "CHEBI:4760") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7387333") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154598-52-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:154598-52-4") AnnotationAssertion( "DrugBank:DB00625") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:989") AnnotationAssertion( "HMDB:HMDB0014763") AnnotationAssertion( "KEGG:C08088") AnnotationAssertion( "KEGG:D00896") AnnotationAssertion( "LINCS:LSM-5526") AnnotationAssertion( "PDBeChem:EFZ") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10576692") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10673109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion( "Patent:EP582455") AnnotationAssertion( "Patent:US5519021") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7387333") AnnotationAssertion( "Wikipedia:Efavirenz") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Efavirenz") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "(S)-6-chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one") AnnotationAssertion( "CHEBI:119486") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "efavirenz") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-amino-3-hydroxybutanoate) AnnotationAssertion( "The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H8NO3") AnnotationAssertion( "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1") AnnotationAssertion( "YQGDEPYYFWUPGO-UHFFFAOYSA-M") AnnotationAssertion( "118.11126") AnnotationAssertion( "118.05097") AnnotationAssertion( "NCC(O)CC([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:352-21-6") AnnotationAssertion(Annotation( "ChEBI") "KEGG:C03678") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Amino-3-hydroxybutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:11955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-amino-3-hydroxybutanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (delavirdine) AnnotationAssertion( "The amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N6O3S") AnnotationAssertion( "InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3") AnnotationAssertion( "WHBIGIKBNXZKFE-UHFFFAOYSA-N") AnnotationAssertion( "456.56100") AnnotationAssertion( "456.19436") AnnotationAssertion( "CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1") AnnotationAssertion( "CHEBI:4378") AnnotationAssertion( "CHEBI:45727") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6356813") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:136817-59-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:136817-59-9") AnnotationAssertion( "DrugBank:DB00705") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:799") AnnotationAssertion( "KEGG:C06941") AnnotationAssertion( "KEGG:D07782") AnnotationAssertion( "PDBeChem:SPP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11124228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11225565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11327199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11364022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11364099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11364363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11364481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11590527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16449090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21080015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21683601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21865017") AnnotationAssertion( "Patent:WO9109849") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6356813") AnnotationAssertion( "Wikipedia:Delavirdine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Delavirdine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(N-[2-[4-[3-(1-methylethylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl] methanesulfonamide)") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(5-methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine") AnnotationAssertion(Annotation( "ChEMBL") "N-(2-(1-(3-(isopropylamino)pyridin-2-yl)piperazine-4-carbonyl)-1H-indol-5-yl)methanesulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "N-{2-[4-(3-Isopropylamino-pyridin-2-yl)-piperazine-1-carbonyl]-1H-indol-5-yl}-methanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "delavirdine") AnnotationAssertion( "CHEBI:119573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delavirdine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fentanyl) AnnotationAssertion( "A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N2O") AnnotationAssertion( "InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3") AnnotationAssertion( "PJMPHNIQZUBGLI-UHFFFAOYSA-N") AnnotationAssertion( "336.47050") AnnotationAssertion( "336.22016") AnnotationAssertion( "CCC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:310077") AnnotationAssertion( "CHEBI:5012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:437-38-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:437-38-7") AnnotationAssertion( "DrugBank:DB00813") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1164") AnnotationAssertion( "KEGG:D00320") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10669565") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10987438") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11585443") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14698188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16621415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18462178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18728103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30176422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30305277") AnnotationAssertion( "Patent:FR1344366") AnnotationAssertion( "Patent:US3164600") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:494484") AnnotationAssertion( "VSDB:1864") AnnotationAssertion( "Wikipedia:Fentanyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenethyl-4-(N-phenylpropionamido)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenethyl-4-N-propionylanilinopiperidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Duragesic") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-phenethyl-4-piperidinyl)-N-phenylpropionamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-phenethyl-4-piperidyl)propionanilide") AnnotationAssertion(Annotation( "ChEMBL") "N-(1-phenethyl-piperidin-4-yl)-N-phenyl-propionamide") AnnotationAssertion(Annotation( "ChEMBL") "N-(1-phenethylpiperidin-4-yl)-N-phenylpropionamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-phenethyl-4-(N-propionylanilino)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "N-phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fentanilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fentanyl") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fentanylum") AnnotationAssertion(Annotation( "DrugBank") "phentanyl") AnnotationAssertion( "CHEBI:119915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fentanyl") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-aminolevulinate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO3") AnnotationAssertion( "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1") AnnotationAssertion( "ZGXJTSGNIOSYLO-UHFFFAOYSA-M") AnnotationAssertion( "130.12196") AnnotationAssertion( "130.05097") AnnotationAssertion( "NCC(=O)CCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3937762") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-4-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:12109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-aminolevulinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefalotin) AnnotationAssertion( "A semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16N2O6S2") AnnotationAssertion( "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1") AnnotationAssertion( "XIURVHNZVLADCM-IUODEOHRSA-N") AnnotationAssertion( "396.43800") AnnotationAssertion( "396.04498") AnnotationAssertion( "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(O)=O)=C(COC(C)=O)CS[C@]12[H]") AnnotationAssertion( "CHEBI:41547") AnnotationAssertion( "CHEBI:50895") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:945586") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:153-61-7") AnnotationAssertion( "DrugBank:DB00456") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:574") AnnotationAssertion( "HMDB:HMDB0014599") AnnotationAssertion( "KEGG:C07761") AnnotationAssertion( "KEGG:D07635") AnnotationAssertion( "LINCS:LSM-15184") AnnotationAssertion( "PDBeChem:CLS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13963283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23472927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23680238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6176550") AnnotationAssertion( "Patent:FR1384197") AnnotationAssertion( "Patent:US3218318") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:945586") AnnotationAssertion( "Wikipedia:Cephalothin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-(thiophen-2-ylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefalotin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "7-(2'-thienylacetamido)cephalosporanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7-(2-Thienylacetamido)cephalosporanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7-(Thiophene-2-acetamido)cephalosporin") AnnotationAssertion(Annotation( "PDBeChem") "CEPHALOTHIN") AnnotationAssertion(Annotation( "ChEBI") "CET") AnnotationAssertion(Annotation( "DrugBank") "Cefalothin") AnnotationAssertion(Annotation( "DrugBank") "Cephalothin") AnnotationAssertion(Annotation( "DrugBank") "Cephalotin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cefalotin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cefalotina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cefalotine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cefalotinum") AnnotationAssertion( "CHEBI:124991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefalotin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-alpha-Bisabolol) AnnotationAssertion( "0") AnnotationAssertion( "C15H26O") AnnotationAssertion( "InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1") AnnotationAssertion( "RGZSQWQPBWRIAQ-CABCVRRESA-N") AnnotationAssertion( "222.367") AnnotationAssertion( "222.19837") AnnotationAssertion( "CC(C)=CCC[C@](C)(O)[C@H]1CCC(C)=CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23089-26-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4619") AnnotationAssertion( "KEGG:C09621") AnnotationAssertion( "KNApSAcK:C00011607") AnnotationAssertion(Annotation( "DrugCentral") "(-)-alpha-Bisabolol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-alpha-Bisabolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levomenol") AnnotationAssertion(Annotation( "DrugCentral") "bisabolol") AnnotationAssertion(Annotation( "DrugCentral") "kamillosan") AnnotationAssertion( "CHEBI:125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-alpha-Bisabolol") SubClassOf( ) # Class: (plerixafor) AnnotationAssertion( "An azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma.") AnnotationAssertion( "0") AnnotationAssertion( "C28H54N8") AnnotationAssertion( "InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2") AnnotationAssertion( "YIQPUIGJQJDJOS-UHFFFAOYSA-N") AnnotationAssertion( "502.796") AnnotationAssertion( "502.44714") AnnotationAssertion( "C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110078-46-1") AnnotationAssertion( "DrugBank:DB06809") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4410") AnnotationAssertion( "HMDB:HMDB0015681") AnnotationAssertion( "KEGG:D08971") AnnotationAssertion( "LINCS:LSM-36826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17324009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18847313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24179472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26106388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26154069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26600122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27575003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28411174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29461034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30037618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30290049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30422351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30776910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7913308") AnnotationAssertion( "Wikipedia:Plerixafor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-(benzene-1,4-diyldimethanediyl)bis(1,4,8,11-tetraazacyclotetradecane)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)") AnnotationAssertion(Annotation( "ChEBI") "1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane") AnnotationAssertion(Annotation( "ChEBI") "AMD 3100") AnnotationAssertion(Annotation( "DrugBank") "AMD-3100") AnnotationAssertion(Annotation( "DrugBank") "AMD3100") AnnotationAssertion(Annotation( "ChemIDplus") "JKL 169") AnnotationAssertion(Annotation( "ChEBI") "JM3100") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mozobil") AnnotationAssertion(Annotation( "ChemIDplus") "SDZ SID 791") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "plerixafor") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "plerixaforum") AnnotationAssertion( "CHEBI:125354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plerixafor") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atomoxetine) AnnotationAssertion( "A secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO") AnnotationAssertion( "InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1") AnnotationAssertion( "VHGCDTVCOLNTBX-QGZVFWFLSA-N") AnnotationAssertion( "255.35470") AnnotationAssertion( "255.16231") AnnotationAssertion( "CNCC[C@@H](Oc1ccccc1C)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4318684") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83015-26-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:83015-26-3") AnnotationAssertion( "DrugBank:DB00289") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:256") AnnotationAssertion( "HMDB:HMDB0014434") AnnotationAssertion( "KEGG:D07473") AnnotationAssertion( "LINCS:LSM-2452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15338851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23048018") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4318684") AnnotationAssertion( "Wikipedia:Atomoxetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-Tomoxetine") AnnotationAssertion(Annotation( "DrugBank") "Tomoxetina") AnnotationAssertion(Annotation( "DrugBank") "Tomoxetinum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "atomoxetine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tomoxetine") AnnotationAssertion( "CHEBI:127342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atomoxetine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vitamin A) AnnotationAssertion( "Any member of a group of fat-soluble retinoids produced via metabolism of provitamin A carotenoids that exhibit biological activity against vitamin A deficiency. Vitamin A is involved in immune function, vision, reproduction, and cellular communication.") AnnotationAssertion( "MetaCyc:Vitamin-A") AnnotationAssertion( "Wikipedia:Vitamin_A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin A vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin A vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamin-A") AnnotationAssertion(Annotation( "ChEBI") "vitamins A") AnnotationAssertion( "CHEBI:12777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin A") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphonoformic acid) AnnotationAssertion( "Phosphoric acid in which one of the hydroxy groups is replaced by a carboxylic acid group. It is used as the trisodium salt as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity.") AnnotationAssertion( "0") AnnotationAssertion( "CH3O5P") AnnotationAssertion( "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)") AnnotationAssertion( "ZJAOAACCNHFJAH-UHFFFAOYSA-N") AnnotationAssertion( "126.00530") AnnotationAssertion( "125.97181") AnnotationAssertion( "OC(=O)P(O)(O)=O") AnnotationAssertion( "CHEBI:45085") AnnotationAssertion( "CHEBI:8158") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4428-95-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4428-95-9") AnnotationAssertion( "DrugBank:DB00529") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1241") AnnotationAssertion( "HMDB:HMDB0014670") AnnotationAssertion( "KEGG:C06456") AnnotationAssertion( "KNApSAcK:C00000800") AnnotationAssertion( "PDBeChem:PPF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11576919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15182735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16858125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19213941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19288498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21056575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21566148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7518199") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1756501") AnnotationAssertion( "Wikipedia:Foscarnet") AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHONOFORMIC ACID") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxyphosphanecarboxylic acid oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "FOSCARNET") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Foscarmet") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Foscarnet") AnnotationAssertion(Annotation( "ChemIDplus") "carboxyphosphonic acid") AnnotationAssertion(Annotation( "ChEMBL") "foscarnet") AnnotationAssertion(Annotation( "ChEBI") "phosphonomethanoic acid") AnnotationAssertion( "CHEBI:127780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonoformic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calmodulin antagonist) AnnotationAssertion( "An antagonist that interferes with the action of the calcium-binding messenger protein calmodulin.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26717596") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:130181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calmodulin antagonist") SubClassOf( ) # Class: (amodiaquine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H23ClN3O") AnnotationAssertion( "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1") AnnotationAssertion( "OVCDSSHSILBFBN-UHFFFAOYSA-O") AnnotationAssertion( "356.870") AnnotationAssertion( "356.15242") AnnotationAssertion( "C12=CC(=CC=C1C(=CC=N2)NC3=CC(=C(C=C3)O)C[NH+](CC)CC)Cl") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:26427316") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "amodiaquine") AnnotationAssertion(Annotation( "ChEBI") "amodiaquine cation") AnnotationAssertion( "CHEBI:131327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amodiaquine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,2,4,4,6,8,8-heptamethylnonane) AnnotationAssertion( "A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.") AnnotationAssertion( "0") AnnotationAssertion( "C16H34") AnnotationAssertion( "InChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3") AnnotationAssertion( "VCLJODPNBNEBKW-UHFFFAOYSA-N") AnnotationAssertion( "226.442") AnnotationAssertion( "226.26605") AnnotationAssertion( "CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4390-04-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:4390-04-9") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1840009") AnnotationAssertion( "Wikipedia:Isocetane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2,4,4,6,8,8-heptamethylnonane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heptamethylnonane") AnnotationAssertion(Annotation( "ChEBI") "isocetane") AnnotationAssertion( "CHEBI:131383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,2,4,4,6,8,8-heptamethylnonane") SubClassOf( ) # Class: (magnesium citrate) AnnotationAssertion( "A magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6MgO7") AnnotationAssertion( "InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2") AnnotationAssertion( "DIXGJWCZQHXZNR-UHFFFAOYSA-L") AnnotationAssertion( "214.413") AnnotationAssertion( "213.99639") AnnotationAssertion( "C(CC([O-])=O)(O)(CC([O-])=O)C(O)=O.[Mg+2]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-23-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26272858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26751113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26818765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26886637") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15570024") AnnotationAssertion( "Wikipedia:Magnesium_citrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium 3-carboxy-3-hydroxypentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E345") AnnotationAssertion(Annotation( "ChemIDplus") "Magnesium citrate dibasic") AnnotationAssertion(Annotation( "ChemIDplus") "Magnesium hydrogen citrate") AnnotationAssertion( "CHEBI:131389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium citrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexopyranosyl hexopyranoside) AnnotationAssertion( "A disaccharide formed by a (1<->1)-glycosidic bond between two hexopyranose units.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexopyranosyl hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:131401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexopyranosyl hexopyranoside") SubClassOf( ) # Class: (EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor) AnnotationAssertion( "An EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of lysine-specific histone demethylase 1A (EC 1.14.99.66).") AnnotationAssertion( "Wikipedia:KDM1A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AOF2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AOF2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BHC110 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BHC110 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CPRF inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CPRF inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.66 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.66 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "KDM1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KDM1A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "KIAA0601 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KIAA0601 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LSD1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LSD1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "[histone H3]-dimethyl-L-lysine(4)FAD-dependent demethylase 1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "[histone H3]-dimethyl-L-lysine(4)FAD-dependent demethylase 1A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amine oxidase (flavin containing) domain 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amine oxidase (flavin containing) domain 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lysine (K)-specific demethylase 1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lysine (K)-specific demethylase 1A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lysine demethylase 1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lysine demethylase 1A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lysine-specific demethylase 1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lysine-specific demethylase 1A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lysine-specific histone demethylase 1A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lysine-specific histone demethylase 1A inhibitors") AnnotationAssertion( "CHEBI:131509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor") SubClassOf( ) # Class: ((1R,2S)-tranylcypromine) AnnotationAssertion( "A 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11N") AnnotationAssertion( "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1") AnnotationAssertion( "AELCINSCMGFISI-DTWKUNHWSA-N") AnnotationAssertion( "133.191") AnnotationAssertion( "133.08915") AnnotationAssertion( "[C@H]1(C2=CC=CC=C2)[C@H](N)C1") AnnotationAssertion( "CHEBI:94631") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3721-28-6") AnnotationAssertion( "LINCS:LSM-5578") AnnotationAssertion( "MetaCyc:CPD-17678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27882656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29542357") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2206146") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-2-phenylcyclopropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(R)-Tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Tranylcypromine") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S)-2-phenyl-1-cyclopropanamine") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S)-trans-tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "d-Tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "trans-2-Phenylcyclopropylamine") AnnotationAssertion(Annotation( "ChEBI") "trans-2-phenylcyclopropan-1-amine") AnnotationAssertion( "CHEBI:131510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-tranylcypromine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R)-tranylcypromine) AnnotationAssertion( "A 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11N") AnnotationAssertion( "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m1/s1") AnnotationAssertion( "AELCINSCMGFISI-BDAKNGLRSA-N") AnnotationAssertion( "133.194") AnnotationAssertion( "133.08915") AnnotationAssertion( "[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1") AnnotationAssertion( "CHEBI:94791") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3721-26-4") AnnotationAssertion( "LINCS:LSM-5943") AnnotationAssertion( "MetaCyc:CPD-17679") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R)-2-phenylcyclopropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Tranylcypromine") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R)-2-phenyl-1-cyclopropanamine") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R)-trans-tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "l-Tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "trans-(-)-2-Phenylcyclopropanamine") AnnotationAssertion(Annotation( "ChEBI") "trans-2-phenylcyclopropan-1-amine") AnnotationAssertion( "CHEBI:131511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R)-tranylcypromine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-phenylcyclopropan-1-amine) AnnotationAssertion( "A member of the class of cyclopropanes carrying amino and phenyl substituents at positions 1 and 2 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11N") AnnotationAssertion( "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2") AnnotationAssertion( "AELCINSCMGFISI-UHFFFAOYSA-N") AnnotationAssertion( "133.191") AnnotationAssertion( "133.08915") AnnotationAssertion( "C1(C2=CC=CC=C2)C(N)C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylcyclopropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:131512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-phenylcyclopropan-1-amine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((1R,2S)-tranylcypromine(1+)) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12N") AnnotationAssertion( "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1") AnnotationAssertion( "AELCINSCMGFISI-DTWKUNHWSA-O") AnnotationAssertion( "134.199") AnnotationAssertion( "134.09643") AnnotationAssertion( "[C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-2-phenylcyclopropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:131517") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-tranylcypromine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R)-tranylcypromine(1+)) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the primary amino function of (1S,2R)-tranylcypromine.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12N") AnnotationAssertion( "InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1") AnnotationAssertion( "AELCINSCMGFISI-BDAKNGLRSA-O") AnnotationAssertion( "134.201") AnnotationAssertion( "134.09643") AnnotationAssertion( "[C@@H]1(C2=CC=CC=C2)[C@@H]([NH3+])C1") AnnotationAssertion( "PDBeChem:TPA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7634078") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R)-2-phenylcyclopropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:131520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R)-tranylcypromine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium carbonate) AnnotationAssertion( "A potassium salt that is the dipotassium salt of carbonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CK2O3") AnnotationAssertion( "InChI=1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2") AnnotationAssertion( "BWHMMNNQKKPAPP-UHFFFAOYSA-L") AnnotationAssertion( "138.206") AnnotationAssertion( "137.91216") AnnotationAssertion( "[O-]C([O-])=O.[K+].[K+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:584-08-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:584-08-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:584-08-7") AnnotationAssertion( "KEGG:D02038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26638140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26656574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26810599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26848047") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4267587") AnnotationAssertion( "Wikipedia:Potassium_carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipotassium carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Carbonate of potash") AnnotationAssertion(Annotation( "ChemIDplus") "Carbonic acid, dipotassium salt") AnnotationAssertion(Annotation( "ChEBI") "K2CO3") AnnotationAssertion(Annotation( "ChemIDplus") "Kaliumcarbonat") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium carbonate, anhydrous") AnnotationAssertion( "CHEBI:131526") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium carbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipotassium hydrogen phosphate) AnnotationAssertion( "A potassium salt that is the dipotassium salt of phosphoric acid.") AnnotationAssertion( "0") AnnotationAssertion( "HK2O4P") AnnotationAssertion( "HO4P.2K") AnnotationAssertion( "InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "ZPWVASYFFYYZEW-UHFFFAOYSA-L") AnnotationAssertion( "174.176") AnnotationAssertion( "173.88866") AnnotationAssertion( "P(=O)([O-])([O-])O.[K+].[K+]") AnnotationAssertion( "CHEBI:32031") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-11-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7758-11-4") AnnotationAssertion( "KEGG:C13197") AnnotationAssertion( "KEGG:D02403") AnnotationAssertion( "MetaCyc:CPD0-2433") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343458") AnnotationAssertion( "Wikipedia:Dipotassium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipotassium hydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Dibasic potassium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dipotassium hydrogenorthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dipotassium monohydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dipotassium monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dipotassium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dipotassium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrogen dipotassium phosphate") AnnotationAssertion(Annotation( "MetaCyc") "K2HPO4") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid, dipotassium salt") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium dibasic phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium monohydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium phosphate (dibasic)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Potassium phosphate, dibasic") AnnotationAssertion(Annotation( "ChEBI") "dipotassium hydrogenphosphate") AnnotationAssertion(Annotation( "ChEBI") "potassium dibasic phosphate trihydrate") AnnotationAssertion( "CHEBI:131527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipotassium hydrogen phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridoxal(1+)) AnnotationAssertion( "A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H10NO3") AnnotationAssertion( "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3/p+1") AnnotationAssertion( "RADKZDMFGJYCBB-UHFFFAOYSA-O") AnnotationAssertion( "168.170") AnnotationAssertion( "168.06552") AnnotationAssertion( "C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridoxal cation") AnnotationAssertion( "CHEBI:131530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoxal(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hyaluronic acid synthesis inhibitor) AnnotationAssertion( "Any compound that inhibits one or more steps in the pathway leading to the synthesis of hyaluronic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HA synthesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HA synthesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hyaluronic acid inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hyaluronic acid inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hyaluronic acid synthesis inhibitors") AnnotationAssertion( "CHEBI:131561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hyaluronic acid synthesis inhibitor") SubClassOf( ) # Class: (Mycoplasma genitalium metabolite) AnnotationAssertion( "Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Mycoplasma genitalium metabolites") AnnotationAssertion( "CHEBI:131604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mycoplasma genitalium metabolite") SubClassOf( ) # Class: (dicarboxylic acid monoester(1-)) AnnotationAssertion( "A carboxylic acid anion resulting from the deprotonation of the carboxy group of a dicarboxylic acid monoester.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:131605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid monoester(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pneumocandin B0) AnnotationAssertion( "An echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin.") AnnotationAssertion( "0") AnnotationAssertion( "C50H80N8O17") AnnotationAssertion( "InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1") AnnotationAssertion( "DQXPFAADCTZLNL-FXDJFZINSA-N") AnnotationAssertion( "1065.216") AnnotationAssertion( "1064.56414") AnnotationAssertion( "[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](O)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CC(N)=O)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135575-42-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24086376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24270605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25527531") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9316734") AnnotationAssertion( "Wikipedia:Pneumocandin_Bo") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10R,12S)-N-{(2R,6S,9S,11R,12R,14aS,15S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L 688,786") AnnotationAssertion(Annotation( "ChemIDplus") "L-688,786") AnnotationAssertion(Annotation( "ChemIDplus") "L-688786") AnnotationAssertion(Annotation( "ChemIDplus") "pneumocandin B(0)") AnnotationAssertion(Annotation( "ChemIDplus") "pneumocardin B(0)") AnnotationAssertion( "CHEBI:131609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pneumocandin B0") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C27-steroid) AnnotationAssertion( "A steroid compound with a structure based on a 27-carbon (cholestane) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C27-steroids") AnnotationAssertion( "CHEBI:131619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C27-steroid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C24-steroid) AnnotationAssertion( "A steroid compound with a structure based on a 24-carbon (cholane) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C24-steroids") AnnotationAssertion( "CHEBI:131620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C24-steroid") SubClassOf( ) # Class: (C19-steroid) AnnotationAssertion( "A steroid compound with a structure based on a 19-carbon (androstane) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C19-steroids") AnnotationAssertion( "CHEBI:131621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C19-steroid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholane derivative) AnnotationAssertion( "Any steroid (or derivative) based on a cholane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cholane derivatives") AnnotationAssertion( "CHEBI:131657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholane derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor) AnnotationAssertion( "A DNA polymerase inhibitor that interferes with the action of a DNA-directed DNA polymerase (EC 2.7.7.7).") AnnotationAssertion( "Wikipedia:DNA_polymerase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA duplicase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA duplicase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase (DNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase (DNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase alpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase alpha inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase beta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase beta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase gamma inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase gamma inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA replicase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA replicase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed DNA polymerase (EC 2.7.7.7) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed DNA polymerase (EC 2.7.7.7) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.7 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Klenow fragment inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Klenow fragment inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Taq DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Taq DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Taq Pol I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Taq Pol I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tca DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tca DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleate polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleate polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (DNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid duplicase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid duplicase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic duplicase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic duplicase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic polymerase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic polymerase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "duplicase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "duplicase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sequenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sequenase inhibitors") AnnotationAssertion( "CHEBI:131699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor") SubClassOf( ) # Class: (stigmastane derivative) AnnotationAssertion( "Any steroid (or derivative) based on a stigmastane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "stigmastane derivatives") AnnotationAssertion( "CHEBI:131702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stigmastane derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (stigmastane sterol) AnnotationAssertion( "Any sterol based on a stigmastane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "stigmastane sterols") AnnotationAssertion( "CHEBI:131703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stigmastane sterol") SubClassOf( ) SubClassOf( ) # Class: (xibornol) AnnotationAssertion( "A bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26O") AnnotationAssertion( "InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m1/s1") AnnotationAssertion( "RNRHMQWZFJXKLZ-XUWXXGDYSA-N") AnnotationAssertion( "258.399") AnnotationAssertion( "258.19837") AnnotationAssertion( "[C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13741-18-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13741-18-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2851") AnnotationAssertion( "KEGG:D07433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17531411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3146238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3253223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3366502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3396117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3526110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3627066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3807837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3900675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4028638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6399668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6529770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6537755") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2561603") AnnotationAssertion( "Wikipedia:Xibornol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(exo)-4,5-Dimethyl-2-(1,7,7-trimethylbicyclo(2.2.1)hept-2-yl)phenol") AnnotationAssertion(Annotation( "ChemIDplus") "6-Isobornyl-3,4-xylenol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "xibornol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "xibornol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "xibornolum") AnnotationAssertion( "CHEBI:131713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xibornol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosoxacin) AnnotationAssertion( "A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an ethyl group at position 1 and by a pyridin-4-yl group at position 7. An antibacterial drug, active against Neisseria gonorrhoeae, it has been used for treating urinary tract infections and certain sexually transmitted diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14N2O3") AnnotationAssertion( "InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)") AnnotationAssertion( "XBPZXDSZHPDXQU-UHFFFAOYSA-N") AnnotationAssertion( "294.305") AnnotationAssertion( "294.10044") AnnotationAssertion( "C1(C=2C=CC(=CC2N(C=C1C(=O)O)CC)C3=CC=NC=C3)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40034-42-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:40034-42-2") AnnotationAssertion( "DrugBank:DB00817") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:83") AnnotationAssertion( "HMDB:HMDB0014955") AnnotationAssertion( "KEGG:D02305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17804284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1966732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2934234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2958947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3122279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3489439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6142282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6241772") AnnotationAssertion( "Patent:DE2224090") AnnotationAssertion( "Patent:US3753993") AnnotationAssertion( "Patent:US3907808") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:758231") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-4-oxo-7-(pyridin-4-yl)-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-1,4-dihydro-4-oxo-7-(4-pyridyl)-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eradacil") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Roxadyl") AnnotationAssertion(Annotation( "ChemIDplus") "Win 35,213") AnnotationAssertion(Annotation( "ChEBI") "Win 35213") AnnotationAssertion(Annotation( "ChEBI") "Win-35,213") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rosoxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rosoxacina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rosoxacine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rosoxacinum") AnnotationAssertion( "CHEBI:131715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosoxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brodimoprim) AnnotationAssertion( "An aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H15BrN4O2") AnnotationAssertion( "InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)") AnnotationAssertion( "BFCRRLMMHNLSCP-UHFFFAOYSA-N") AnnotationAssertion( "339.188") AnnotationAssertion( "338.03784") AnnotationAssertion( "C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56518-41-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:56518-41-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:398") AnnotationAssertion( "KEGG:D07238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6363003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7164825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7562018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8195832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8195840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8195841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8195848") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:760113") AnnotationAssertion( "Wikipedia:Brodimoprim") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine-2,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-diamino-5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 10-5970") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 105970") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brodimoprim") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brodimoprima") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brodimoprime") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brodimoprimum") AnnotationAssertion( "CHEBI:131726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brodimoprim") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefatrizine) AnnotationAssertion( "A cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is known to regulate apoptosis, autophagy and ER stress in many types of human cancers.") AnnotationAssertion( "0") AnnotationAssertion( "C18H18N6O5S2") AnnotationAssertion( "InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1") AnnotationAssertion( "UOCJDOLVGGIYIQ-PBFPGSCMSA-N") AnnotationAssertion( "462.506") AnnotationAssertion( "462.07801") AnnotationAssertion( "N=1NC=C(N1)SCC2=C(N3[C@](SC2)([C@@](C3=O)(NC([C@H](N)C=4C=CC(=CC4)O)=O)[H])[H])C(=O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51627-14-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:51627-14-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:529") AnnotationAssertion( "KEGG:D02406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1137381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2329468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23894823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:239917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26776155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3915469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6660858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:813573") AnnotationAssertion( "Patent:DE2316866") AnnotationAssertion( "Patent:DE2364192") AnnotationAssertion( "Patent:US3867380") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8172545") AnnotationAssertion( "Wikipedia:Cefatrizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(1H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(7R)-7-(alpha-D-4-hydroxyphenylglycylamino)-3-(1H-1,2,3-triazol-4-ylthiomethyl)-3-cephem-4-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "BL-S 640") AnnotationAssertion(Annotation( "ChemIDplus") "BL-S640") AnnotationAssertion(Annotation( "ChemIDplus") "BLS 640") AnnotationAssertion(Annotation( "ChemIDplus") "SKF 60771") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic BL-S 640") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefatrizina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefatrizine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefatrizinum") AnnotationAssertion( "CHEBI:131730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefatrizine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.11.20 (elongation factor 2 kinase) inhibitor) AnnotationAssertion( "Any EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of elongation factor 2 kinase (EC 2.7.11.20).") AnnotationAssertion( "Wikipedia:Elongation_factor_2_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:[elongation factor 2] phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:[elongation factor 2] phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ca/CaM-kinase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ca/CaM-kinase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CaM kinase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CaM kinase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.20 (elongation factor 2 kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.20 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.20 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EF2K inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EF2K inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calmodulin-dependent protein kinase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calmodulin-dependent protein kinase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "eEF2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "eEF2 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "eEF2K inhibitor") AnnotationAssertion(Annotation( "ChEBI") "eEF2K inhibitors") AnnotationAssertion(Annotation( "ChEBI") "elongation factor 2 kinase (EC 2.7.11.20) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "elongation factor 2 kinase (EC 2.7.11.20) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "elongation factor 2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "elongation factor 2 kinase inhibitors") AnnotationAssertion( "CHEBI:131734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.20 (elongation factor 2 kinase) inhibitor") SubClassOf( ) # Class: (dodecyldimethylamine N-oxide) AnnotationAssertion( "A tertiary amine oxide resulting from the formal oxidation of the amino group of dodecyldimethylamine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H31NO") AnnotationAssertion( "InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3") AnnotationAssertion( "SYELZBGXAIXKHU-UHFFFAOYSA-N") AnnotationAssertion( "229.403") AnnotationAssertion( "229.24056") AnnotationAssertion( "C(CCCCCCCC)CCC[N+](C)([O-])C") AnnotationAssertion( "CHEBI:43802") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1643-20-5") AnnotationAssertion( "Chemspider:14688") AnnotationAssertion( "MetaCyc:CPD-14531") AnnotationAssertion( "PDBeChem:LDA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23025583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23557206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25425481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25583305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26250425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26773608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26860358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27297397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27532319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27624936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27800626") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1769927") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyldodecan-1-amine N-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaurylamine oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyldodecylamine N-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyldodecylamine oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Dodecyldimethylamine oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Lauramine oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Lauryldimethylamine oxide") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyldodecylamine oxide") AnnotationAssertion(Annotation( "PDBeChem") "dodecyl(dimethyl)amine oxide") AnnotationAssertion(Annotation( "ChEBI") "lauryldimethylamine N-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "n-Dodecyldimethylamine oxide") AnnotationAssertion( "CHEBI:131762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecyldimethylamine N-oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor) AnnotationAssertion( "A EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of channel-conductance-controlling ATPase (EC 3.6.3.49, also known as cystic fibrosis conductance regulator, CFCR).") AnnotationAssertion( "CHEBI:131771") AnnotationAssertion( "Wikipedia:Cystic_fibrosis_transmembrane_conductance_regulator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (channel-conductance-controlling) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (channel-conductance-controlling) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CFTR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CFTR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.49 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.49 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "channel-conductance-controlling ATPase (EC 3.6.3.49) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "channel-conductance-controlling ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "channel-conductance-controlling ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis conductance regulator inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis conductance regulator inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis transmembrane conductance regulator inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis transmembrane conductance regulator inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystic-fibrosis membrane-conductance-regulating protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystic-fibrosis membrane-conductance-regulating protein inhibitors") AnnotationAssertion( "CHEBI:131770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor") SubClassOf( ) # Class: (dopamine receptor D2 antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates the dopamine receptor D2, the main receptor for all antipsychotic drugs.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23323533") AnnotationAssertion( "Wikipedia:Dopamine_receptor_D2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D2 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "D2R antagonist") AnnotationAssertion( "CHEBI:131787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopamine receptor D2 antagonist") SubClassOf( ) # Class: (SMO receptor agonist) AnnotationAssertion( "An agonist that enhances the action of smoothened (SMO) receptor.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12437772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20439738") AnnotationAssertion( "Wikipedia:Smoothened") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SMO receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "smoothened agonist") AnnotationAssertion(Annotation( "ChEBI") "smoothened agonists") AnnotationAssertion(Annotation( "ChEBI") "smoothened receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "smoothened receptor agonists") AnnotationAssertion( "CHEBI:131809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "SMO receptor agonist") SubClassOf( ) # Class: (sulfamate) AnnotationAssertion( "An organosulfonate oxoanion obtained by deprotonation of the N-sulfo group of any sulfamic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "HNO3SR") AnnotationAssertion( "95.079") AnnotationAssertion( "94.96771") AnnotationAssertion( "S([O-])(=O)(=O)N*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a sulfamate") AnnotationAssertion( "CHEBI:131822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecanoid anion) AnnotationAssertion( "An unsaturated fatty acid anion obtained by the deprotonation of the carboxy group of any octadecanoid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anionic octadecanoid") AnnotationAssertion(Annotation( "ChEBI") "anionic octadecanoids") AnnotationAssertion(Annotation( "ChEBI") "octadecanoid anions") AnnotationAssertion( "CHEBI:131860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanoid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (HPODE(1-)) AnnotationAssertion( "An octadecanoid anion anion obtained by the deprotonation of the carboxy group of any hydroperoxyoctadecadienoic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HPODE anion") AnnotationAssertion(Annotation( "ChEBI") "HPODE anions") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxyoctadecadienoate") AnnotationAssertion(Annotation( "SUBMITTER") "hydroperoxyoctadecadienoates") AnnotationAssertion( "CHEBI:131862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HPODE(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy monounsaturated fatty acid) AnnotationAssertion( "Any monounsaturated fatty acid carrying one or more hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "hydroxy MUFA") AnnotationAssertion(Annotation( "ChEBI") "hydroxy monounsaturated fatty acids") AnnotationAssertion( "CHEBI:131869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy monounsaturated fatty acid") SubClassOf( ) SubClassOf( ) # Class: (hydroxy monounsaturated fatty acid anion) AnnotationAssertion( "Any monounsaturated fatty acid anion carrying one or more hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "hydroxy MUFA anion") AnnotationAssertion(Annotation( "ChEBI") "hydroxy MUFA anions") AnnotationAssertion(Annotation( "ChEBI") "hydroxy monounsaturated fatty acid anions") AnnotationAssertion( "CHEBI:131870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy monounsaturated fatty acid anion") SubClassOf( ) SubClassOf( ) # Class: (cholanic acid anion) AnnotationAssertion( "Any steroid acid anion based on a cholanic acid skeleton.") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:1527482") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cholanic acid anions") AnnotationAssertion(Annotation( "SUBMITTER") "cholanoic acid anion") AnnotationAssertion(Annotation( "ChEBI") "cholanoic acid anions") AnnotationAssertion( "CHEBI:131878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholanic acid anion") SubClassOf( ) # Class: (4-pyranones) AnnotationAssertion( "A pyranone based on the structure of 4H-pyran-4-one and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyran-4-ones") AnnotationAssertion( "CHEBI:131906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-pyranones") SubClassOf( ) SubClassOf( ) # Class: (dicarboxylic acids and O-substituted derivatives) AnnotationAssertion( "A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acids and derivatives") AnnotationAssertion( "CHEBI:131927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acids and O-substituted derivatives") SubClassOf( ) # Class: (hydrogen acceptor) AnnotationAssertion( "A molecular entity that can undergo reduction by the gain of hydrogen atom(s).") AnnotationAssertion( "R") AnnotationAssertion( "*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "A") AnnotationAssertion( "CHEBI:13193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen acceptor") SubClassOf( ) # Class: (long-chain fatty acid ethyl ester) AnnotationAssertion( "A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of a long-chain fatty acid with the hydroxy group of ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02895") AnnotationAssertion( "CCOC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a long-chain fatty acyl ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acid ethyl esters") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl ethyl esters") AnnotationAssertion( "CHEBI:13209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain fatty acid ethyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (buspirone(1+)) AnnotationAssertion( "An ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H32N5O2") AnnotationAssertion( "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1") AnnotationAssertion( "QWCRAEMEVRGPNT-UHFFFAOYSA-O") AnnotationAssertion( "386.512") AnnotationAssertion( "386.25505") AnnotationAssertion( "C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]-4-(pyrimidin-2-yl)piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:132102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buspirone(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium propionate) AnnotationAssertion( "An organic sodium salt comprising equal numbers of sodium and propionate ions.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5NaO2") AnnotationAssertion( "InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1") AnnotationAssertion( "JXKPEJDQGNYQSM-UHFFFAOYSA-M") AnnotationAssertion( "96.060") AnnotationAssertion( "96.01872") AnnotationAssertion( "[Na+].C(=O)([O-])CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137-40-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:137-40-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:137-40-6") AnnotationAssertion( "KEGG:D08440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26141376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27173555") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3566934") AnnotationAssertion( "Wikipedia:Sodium_propionate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E281") AnnotationAssertion(Annotation( "ChemIDplus") "Natriumpropionat") AnnotationAssertion(Annotation( "ChemIDplus") "Propanoic acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Propionic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium propionate anhydrous") AnnotationAssertion( "CHEBI:132106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium propionate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium thiosulfate) AnnotationAssertion( "An inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "Na2O3S2") AnnotationAssertion( "InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "AKHNMLFCWUSKQB-UHFFFAOYSA-L") AnnotationAssertion( "158.110") AnnotationAssertion( "157.90842") AnnotationAssertion( "[Na+].S(=O)([O-])([S-])=O.[Na+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7772-98-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7772-98-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26269005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26494591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26623950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26723482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26799451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26856696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26871829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27051974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27094188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27163355") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11323704") AnnotationAssertion( "Wikipedia:Sodium_thiosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium sulfurothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium thiosulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium hyposulfite") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium oxide sulfide") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium thiosulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Thiosulfuric acid, disodium salt") AnnotationAssertion(Annotation( "ChEBI") "anhydrous sodium thiosulfate") AnnotationAssertion(Annotation( "ChEBI") "sodium thiosulfate (anhydrous)") AnnotationAssertion( "CHEBI:132112") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium thiosulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,4-benzoquinones) AnnotationAssertion( "Any member of the class of benzoquinones that is 1,4-benzoquinone or its C-substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C6O2R4") AnnotationAssertion( "104.063") AnnotationAssertion( "103.98983") AnnotationAssertion( "O=C1C(*)=C(*)C(=O)C(*)=C1*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a quinone") AnnotationAssertion(Annotation( "ChEBI") "p-benzoquinones") AnnotationAssertion(Annotation( "ChEBI") "para-benzoquinones") AnnotationAssertion( "CHEBI:132124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4-benzoquinones") SubClassOf( ) SubClassOf( ) # Class: (hydroxyquinone) AnnotationAssertion( "Any quinone in which one or more of the carbons making up the quinone moiety is substituted by a hydroxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyquinones") AnnotationAssertion( "CHEBI:132130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyquinone") SubClassOf( ) SubClassOf( ) # Class: (1,4-naphthoquinones) AnnotationAssertion( "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:132142") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4-naphthoquinones") SubClassOf( ) SubClassOf( ) # Class: (hyaluronate) AnnotationAssertion( "A carbohydrate acid derivative anion obtained by deprotonation of the carboxy groups of hyaluronic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "(C14H20NO11)n.H2O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "hyaluronan") AnnotationAssertion(Annotation( "ChEBI") "hyaluronate polyanion") AnnotationAssertion( "CHEBI:132153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hyaluronate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxynaphthoquinone) AnnotationAssertion( "Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group.") AnnotationAssertion( "Wikipedia:Hydroxynaphthoquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxynaphthoquinones") AnnotationAssertion( "CHEBI:132155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxynaphthoquinone") SubClassOf( ) SubClassOf( ) # Class: (hydroxy-1,4-naphthoquinone) AnnotationAssertion( "Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy-1,4-naphthoquinones") AnnotationAssertion( "CHEBI:132157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy-1,4-naphthoquinone") SubClassOf( ) SubClassOf( ) # Class: (marbofloxacin) AnnotationAssertion( "A fluoroquinolone antibiotic that is 7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline substituted at positions 6, 9 and 10 by carboxy, fluoro and 4-methylpiperazin-1-yl groups, respectively. A synthetic, broad spectrum bactericidal agent, it is used in veterinary medicine, although its mechanism of action is not thoroughly understood.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17FN4O4") AnnotationAssertion( "InChI=1S/C16H17FN4O4/c1-19-2-4-20(5-3-19)13-11(17)6-9-12-15(13)25-8-18-21(12)7-10(14(9)22)16(23)24/h6-7,18H,2-5,8H2,1H3,(H,23,24)") AnnotationAssertion( "LPVVTHNMXSEIFM-UHFFFAOYSA-N") AnnotationAssertion( "348.330") AnnotationAssertion( "348.12338") AnnotationAssertion( "C12=C3N(C=C(C(O)=O)C1=O)NCOC3=C(N4CCN(CC4)C)C(F)=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115550-35-1") AnnotationAssertion( "LINCS:LSM-5799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25470431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25567298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25694049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25823453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26257726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26498102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26626889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26631082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26706558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26859613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26920300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26963935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26973615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27029676") AnnotationAssertion( "Wikipedia:Marbofloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,3,4]oxadiazino[6,5,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "marbofloxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "marbofloxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "marbofloxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "marbofloxacinum") AnnotationAssertion( "CHEBI:132230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "marbofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-phenylpropan-2-amine) AnnotationAssertion( "A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N") AnnotationAssertion( "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3") AnnotationAssertion( "KWTSXDURSIMDCE-UHFFFAOYSA-N") AnnotationAssertion( "135.207") AnnotationAssertion( "135.10480") AnnotationAssertion( "C=1(C=CC=CC1)CC(C)N") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-phenylpropan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:132233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-phenylpropan-2-amine") SubClassOf( ) # Class: (dacomitinib) AnnotationAssertion( "A member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C24H25ClFN5O2") AnnotationAssertion( "InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+") AnnotationAssertion( "LVXJQMNHJWSHET-AATRIKPKSA-N") AnnotationAssertion( "469.940") AnnotationAssertion( "469.16808") AnnotationAssertion( "ClC=1C=C(NC2=NC=NC=3C2=CC(NC(=O)\\C=C\\CN4CCCCC4)=C(OC)C3)C=CC1F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1110813-31-4") AnnotationAssertion( "KEGG:D09883") AnnotationAssertion( "PDBeChem:1C9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22753918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22761403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24853121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25669172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26179237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26768165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26792360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26899759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27070370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27289242") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12400147") AnnotationAssertion( "Wikipedia:Dacomitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(piperidin-1-yl)but-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "PF 00299804-03") AnnotationAssertion(Annotation( "ChEBI") "PF-00299804") AnnotationAssertion(Annotation( "ChemIDplus") "PF-00299804-03") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dacomitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dacomitinibum") AnnotationAssertion( "CHEBI:132268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dacomitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylephrine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of phenylephrine.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H14NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1") AnnotationAssertion( "SONNWYBIRXJNDC-VIFPVBQESA-O") AnnotationAssertion( "168.213") AnnotationAssertion( "168.10191") AnnotationAssertion( "C=1C(=CC=CC1[C@H](C[NH2+]C)O)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-2-(3-hydroxyphenyl)-N-methylethan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenylephrine cation") AnnotationAssertion( "CHEBI:132294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylephrine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pseudoephedrine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of pseudoephedrine.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-WCBMZHEXSA-O") AnnotationAssertion( "166.241") AnnotationAssertion( "166.12264") AnnotationAssertion( "C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(1S,2S)-pseudoephedrine") AnnotationAssertion(Annotation( "ChEBI") "pseudoephedrine cation") AnnotationAssertion( "CHEBI:132296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pseudoephedrine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methamphetamine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of methamphetamine.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16N") AnnotationAssertion( "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1") AnnotationAssertion( "MYWUZJCMWCOHBA-VIFPVBQESA-O") AnnotationAssertion( "150.241") AnnotationAssertion( "150.12773") AnnotationAssertion( "C=1(C[C@@H]([NH2+]C)C)C=CC=CC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-methyl-1-phenylpropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methamphetamine cation") AnnotationAssertion( "CHEBI:132297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methamphetamine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrate(4-)) AnnotationAssertion( "A citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid.") AnnotationAssertion( "-4") AnnotationAssertion( "C6H4O7") AnnotationAssertion( "InChI=1S/C6H7O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)/q-1/p-3") AnnotationAssertion( "KSXLKRAZYZIYCZ-UHFFFAOYSA-K") AnnotationAssertion( "188.092") AnnotationAssertion( "187.99790") AnnotationAssertion( "C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]") AnnotationAssertion( "Chemspider:34552020") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxidopropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-oxido-1,2,3-propanetricarboxylate") AnnotationAssertion(Annotation( "ChEBI") "citric acid tetraanion") AnnotationAssertion( "CHEBI:132362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrate(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anilide) AnnotationAssertion( "Any aromatic amide obtained by acylation of aniline.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6NOR") AnnotationAssertion( "120.12860") AnnotationAssertion( "120.04494") AnnotationAssertion( "[*]C(=O)Nc1ccccc1") AnnotationAssertion( "KEGG:C01402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23535982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23968552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24273122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6205897") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-phenyl amide") AnnotationAssertion(Annotation( "ChEBI") "N-phenyl amides") AnnotationAssertion(Annotation( "UniProt") "an anilide") AnnotationAssertion( "CHEBI:13248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anilide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid 18:3) AnnotationAssertion( "Any trienoic fatty acid containing 18 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C18H30O2") AnnotationAssertion( "45.017") AnnotationAssertion( "278.22458") AnnotationAssertion( "C(=O)(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA 18:3") AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 18:3") AnnotationAssertion( "CHEBI:132502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 18:3") SubClassOf( ) # Class: (fatty acid 20:5) AnnotationAssertion( "Any polyunsaturated fatty acid containing 20 carbons and 5 double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "302.458") AnnotationAssertion( "302.22458") AnnotationAssertion( "C(=O)(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA 20:5") AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 20:5") AnnotationAssertion( "CHEBI:132540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 20:5") SubClassOf( ) SubClassOf( ) # Class: (fatty acid 22:6) AnnotationAssertion( "Any polyunsaturated fatty acid containing 22 carbons and 6 double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C22H32O2") AnnotationAssertion( "328.496") AnnotationAssertion( "328.24023") AnnotationAssertion( "C(=O)(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA 22:6") AnnotationAssertion(Annotation( "ChEBI") "FA(22:6)") AnnotationAssertion(Annotation( "ChEBI") "free fatty acid 22:6") AnnotationAssertion( "CHEBI:132544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 22:6") SubClassOf( ) SubClassOf( ) # Class: (bleaching agent) AnnotationAssertion( "A reagent that lightens or whitens a substrate through chemical reaction. Bleaching reactions usually involve oxidative or reductive processes that degrade colour systems. Bleaching can occur by destroying one or more of the double bonds in the conjugated chain, by cleaving the conjugated chain, or by oxidation of one of the other moieties in the conjugated chain. Their reactivity results in many bleaches having strong bactericidal, disinfecting, and sterilising properties.") AnnotationAssertion( "Wikipedia:Bleach") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:132717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bleaching agent") SubClassOf( ) # Class: (triethanolammonium) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of triethanolamine.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H16NO3") AnnotationAssertion( "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1") AnnotationAssertion( "GSEJCLTVZPLZKY-UHFFFAOYSA-O") AnnotationAssertion( "150.196") AnnotationAssertion( "150.11247") AnnotationAssertion( "C(C[NH+](CCO)CCO)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triethanolamine(1+)") AnnotationAssertion( "CHEBI:132755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triethanolammonium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ferric pyrophosphate) AnnotationAssertion( "An iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "Fe4O21P6") AnnotationAssertion( "InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12") AnnotationAssertion( "CADNYOZXMIKYPR-UHFFFAOYSA-B") AnnotationAssertion( "745.211") AnnotationAssertion( "745.47552") AnnotationAssertion( "O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10058-44-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26928401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27053382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27132828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27153768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27267429") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11322214") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:28495693") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) diphosphate (4/3)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Iron pyrophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron(3+) pyrophosphate") AnnotationAssertion(Annotation( "ChEBI") "Iron(III) diphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron(III) pyrophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Tetrairon tris(pyrophosphate)") AnnotationAssertion(Annotation( "ChEBI") "ferric diphosphate") AnnotationAssertion(Annotation( "ChEBI") "iron(3+) diphosphate") AnnotationAssertion(Annotation( "ChEBI") "tetrairon tris(diphosphate)") AnnotationAssertion( "CHEBI:132767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferric pyrophosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfapyridine) AnnotationAssertion( "A sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C11H11N3O2S") AnnotationAssertion( "InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)") AnnotationAssertion( "GECHUMIMRBOMGK-UHFFFAOYSA-N") AnnotationAssertion( "249.28900") AnnotationAssertion( "249.05720") AnnotationAssertion( "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:222065") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-83-2") AnnotationAssertion(Annotation( "DrugBank") "CAS:144-83-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:144-83-2") AnnotationAssertion( "DrugBank:DB00891") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2524") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:219135") AnnotationAssertion( "HMDB:HMDB0015028") AnnotationAssertion( "KEGG:D02434") AnnotationAssertion( "LINCS:LSM-5531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17964793") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6136612") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6993682") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7021831") AnnotationAssertion( "Patent:GB512145") AnnotationAssertion( "Patent:US2275354") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:222065") AnnotationAssertion( "VSDB:1922") AnnotationAssertion( "Wikipedia:Sulfapyridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(pyridin-2-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzenesulphonamido)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfanilamidopyridin") AnnotationAssertion(Annotation( "DrugBank") "2-Sulfanilamidopyridine") AnnotationAssertion(Annotation( "DrugBank") "2-Sulfanilylaminopyridine") AnnotationAssertion(Annotation( "DrugBank") "2-Sulfapyridine") AnnotationAssertion(Annotation( "DrugBank") "4-(2-Pyridinylsulfonyl)aniline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Amino-N,2-pyridinylbenzenesulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-N-pyridin-2-yl-benzenesulfonamide") AnnotationAssertion(Annotation( "DrugBank") "4-[(2-Pyridylamino)sulfonyl]aniline") AnnotationAssertion(Annotation( "DrugBank") "N(1)-2-Pyridylsulfanilamide") AnnotationAssertion(Annotation( "DrugBank") "N(1)-Pyridylsulfanilamide") AnnotationAssertion(Annotation( "DrugBank") "N-2-Pyridylsulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Solfapiridina") AnnotationAssertion(Annotation( "DrugBank") "Sulphapyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfapiridina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfapyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfapyridinum") AnnotationAssertion( "CHEBI:132842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfapyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,S,S,S)-nebivolol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H26F2NO4") AnnotationAssertion( "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m0/s1") AnnotationAssertion( "KOHIRBRYDXPAMZ-YHDSQAASSA-O") AnnotationAssertion( "406.444") AnnotationAssertion( "406.18244") AnnotationAssertion( "C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R,S,S,S)-nebivolol cation") AnnotationAssertion( "CHEBI:132915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,S,S,S)-nebivolol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,R,R,R)-nebivolol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of (S,R,R,R)-nebivolol.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H26F2NO4") AnnotationAssertion( "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/p+1/t17-,18-,21-,22+/m1/s1") AnnotationAssertion( "KOHIRBRYDXPAMZ-YHBROIRLSA-O") AnnotationAssertion( "406.444") AnnotationAssertion( "406.18244") AnnotationAssertion( "C12=CC=C(C=C1CC[C@](O2)([C@@H](C[NH2+]C[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S,R,R,R)-nebivolol cation") AnnotationAssertion( "CHEBI:132916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,R,R,R)-nebivolol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ibuprofen(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H17O2") AnnotationAssertion( "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1") AnnotationAssertion( "HEFNNWSXXWATRW-UHFFFAOYSA-M") AnnotationAssertion( "205.273") AnnotationAssertion( "205.12340") AnnotationAssertion( "C=1C=C(C=CC1C(C(=O)[O-])C)CC(C)C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4784081") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2-methylpropyl)phenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ibuprofen") AnnotationAssertion(Annotation( "ChEBI") "ibuprofen anion") AnnotationAssertion( "CHEBI:132922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ibuprofen(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:132943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadec-9-enoate) AnnotationAssertion( "An octadecenoate in which the double bond is at C-9.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H33O2") AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1") AnnotationAssertion( "ZQPPMHVWECSIRJ-UHFFFAOYSA-M") AnnotationAssertion( "281.454") AnnotationAssertion( "281.24860") AnnotationAssertion( "C(=CCCCCCCCC)CCCCCCCC(=O)[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9-octadecenoate") AnnotationAssertion(Annotation( "ChEBI") "C18:1, n-9(1-)") AnnotationAssertion(Annotation( "ChEBI") "Delta(9)-octadecenoate") AnnotationAssertion( "CHEBI:132944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadec-9-enoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of any tartaric acid.") AnnotationAssertion( "CHEBI:35396") AnnotationAssertion(Annotation( "ChEBI") "tartrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tartaric acid anion") AnnotationAssertion(Annotation( "ChEBI") "tartaric acid anions") AnnotationAssertion(Annotation( "ChEBI") "tartrate anion") AnnotationAssertion(Annotation( "ChEBI") "tartrate anions") AnnotationAssertion(Annotation( "ChEBI") "tartrates") AnnotationAssertion( "CHEBI:132950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrate") SubClassOf( ) SubClassOf( ) # Class: (maleate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of maleic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "maleate anion") AnnotationAssertion(Annotation( "ChEBI") "maleate anions") AnnotationAssertion(Annotation( "ChEBI") "maleates") AnnotationAssertion(Annotation( "ChEBI") "maleic acid anion") AnnotationAssertion(Annotation( "ChEBI") "maleic acid anions") AnnotationAssertion( "CHEBI:132951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (suberate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of suberic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "octanedioic acid anion") AnnotationAssertion(Annotation( "ChEBI") "octanedioic acid anions") AnnotationAssertion(Annotation( "ChEBI") "suberate anion") AnnotationAssertion(Annotation( "ChEBI") "suberate anions") AnnotationAssertion(Annotation( "ChEBI") "suberates") AnnotationAssertion(Annotation( "ChEBI") "suberic acid anion") AnnotationAssertion(Annotation( "ChEBI") "suberic acid anions") AnnotationAssertion( "CHEBI:132953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suberate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hippurates) AnnotationAssertion( "An N-acylglycinate obtained by deprotonation of the carboxy group of hippuric acid (N-benzoylglycine) and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-benzoylglycinates") AnnotationAssertion(Annotation( "ChEBI") "N-benzoylglycine anions") AnnotationAssertion( "CHEBI:132966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hippurates") SubClassOf( ) # Class: (elbasvir) AnnotationAssertion( "A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C49H55N9O7") AnnotationAssertion( "InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1") AnnotationAssertion( "BVAZQCUMNICBAQ-PZHYSIFUSA-N") AnnotationAssertion( "882.019") AnnotationAssertion( "881.42245") AnnotationAssertion( "C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1370468-36-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1370468-36-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5080") AnnotationAssertion( "KEGG:D10625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24127258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25467591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26303801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26371152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26456905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26532861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26818134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26849059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26926625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26927874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26933896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26938699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26943930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27091555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27403342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27418810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27440554") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22434581") AnnotationAssertion( "Wikipedia:Elbasvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MK 8742") AnnotationAssertion(Annotation( "ChemIDplus") "MK-8742") AnnotationAssertion(Annotation( "ChemIDplus") "MK8742") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "elbasvir") AnnotationAssertion( "CHEBI:132967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elbasvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-ammoniolevulinic acid) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H10NO3") AnnotationAssertion( "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p+1") AnnotationAssertion( "ZGXJTSGNIOSYLO-UHFFFAOYSA-O") AnnotationAssertion( "132.138") AnnotationAssertion( "132.06552") AnnotationAssertion( "C(C(=O)C[NH3+])CC(=O)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-carboxy-2-oxobutan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-aminolevulinic acid cation") AnnotationAssertion(Annotation( "ChEBI") "5-aminolevulinic acid(1+)") AnnotationAssertion( "CHEBI:132970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-ammoniolevulinic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (farnesoid X receptor agonist) AnnotationAssertion( "An agonist that binds to and activates farnesoid X receptors") AnnotationAssertion( "Wikipedia:Farnesoid_X_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BAR agonist") AnnotationAssertion(Annotation( "ChEBI") "BAR agonists") AnnotationAssertion(Annotation( "ChEBI") "FXR agonist") AnnotationAssertion(Annotation( "ChEBI") "FXR agonists") AnnotationAssertion(Annotation( "ChEBI") "bile acid receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "bile acid receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "farnesoid X receptor agonists") AnnotationAssertion( "CHEBI:132972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "farnesoid X receptor agonist") SubClassOf( ) # Class: (grazoprevir) AnnotationAssertion( "An azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C38H50N6O9S") AnnotationAssertion( "InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1") AnnotationAssertion( "OBMNJSNZOWALQB-NCQNOWPTSA-N") AnnotationAssertion( "766.906") AnnotationAssertion( "766.33600") AnnotationAssertion( "[C@@]1(C(NS(C2CC2)(=O)=O)=O)(C[C@H]1C=C)NC(=O)[C@H]3N4C[C@@H](C3)OC5=C(CCCCC[C@H]6[C@@H](C6)OC(N[C@H](C4=O)C(C)(C)C)=O)N=C7C(=N5)C=C(C=C7)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1350514-68-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5081") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC4135988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24666106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24727022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25266288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25467560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25467591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26353843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26423374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26532861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26682473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26818134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26849059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26926625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26933896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26938699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26943930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27091555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27123552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27291249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27403342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27418810") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19999739") AnnotationAssertion( "Wikipedia:Grazoprevir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MK 5172") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "grazoprevir") AnnotationAssertion( "CHEBI:132975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "grazoprevir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (radiosensitizing agent) AnnotationAssertion( "A drug that makes increases the sensitivity of tumour cells to radiation therapy.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12520460") AnnotationAssertion( "Wikipedia:Radiosensitizer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "radiosensitiser") AnnotationAssertion(Annotation( "ChEBI") "radiosensitisers") AnnotationAssertion(Annotation( "ChEBI") "radiosensitising agent") AnnotationAssertion(Annotation( "ChEBI") "radiosensitising agents") AnnotationAssertion(Annotation( "ChEBI") "radiosensitizer") AnnotationAssertion(Annotation( "ChEBI") "radiosensitizers") AnnotationAssertion(Annotation( "ChEBI") "radiosensitizing agents") AnnotationAssertion( "CHEBI:132992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radiosensitizing agent") SubClassOf( ) # Class: (bisbenzylisoquinoline alkaloid) AnnotationAssertion( "A type of benzylisoquinoline alkaloid whose structures are built up of two benzylisoquinoline units linked by ether bridges. Various structural patterns resulting from additional bridging between the two units by direct carbon-carbon bridging or by methylenedioxy groups are common.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1955879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2191354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3323421") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bis(benzylisoquinoline) alkaloid") AnnotationAssertion(Annotation( "ChEBI") "bis(benzylisoquinoline) alkaloids") AnnotationAssertion(Annotation( "ChEBI") "bis-benzylisoquinoline alkaloid") AnnotationAssertion(Annotation( "ChEBI") "bis-benzylisoquinoline alkaloids") AnnotationAssertion(Annotation( "ChEBI") "bisbenzylisoquinoline alkaloids") AnnotationAssertion( "CHEBI:133004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bisbenzylisoquinoline alkaloid") SubClassOf( ) # Class: (velpatasvir) AnnotationAssertion( "A complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes.") AnnotationAssertion( "0") AnnotationAssertion( "C49H54N8O8") AnnotationAssertion( "InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1") AnnotationAssertion( "FHCUMDQMBHQXKK-CDIODLITSA-N") AnnotationAssertion( "883.004") AnnotationAssertion( "882.40646") AnnotationAssertion( "C(N1[C@@H](C)CC[C@H]1C2=NC=3C=CC=4C=C5C6=CC=C(C7=CN=C([C@@H]8C[C@H](COC)CN8C(=O)[C@@H](C=9C=CC=CC9)NC(=O)OC)N7)C=C6COC5=CC4C3N2)(=O)[C@H](C(C)C)NC(=O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1377049-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26183611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26519191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26551051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26551263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26569658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26571066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26575258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26956698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27015627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27119242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27119243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27135094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27135095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27177605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27240903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27353271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27429714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27444413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27486033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27486034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27508349") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23709173") AnnotationAssertion( "Wikipedia:Velpatasvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl {(2S)-1-[(2S,5S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-4-yl}-1,11-dihydro[2]benzopyrano[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS 5816") AnnotationAssertion(Annotation( "ChemIDplus") "GS-5816") AnnotationAssertion(Annotation( "ChemIDplus") "GS5816") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "velpatasvir") AnnotationAssertion( "CHEBI:133009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "velpatasvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxytetracycline zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O9") AnnotationAssertion( "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1") AnnotationAssertion( "IWVCMVBTMGNXQD-PXOLEDIWSA-N") AnnotationAssertion( "460.435") AnnotationAssertion( "460.14818") AnnotationAssertion( "[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]") AnnotationAssertion( "MetaCyc:CPD-19255") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11S,11aR,12S,12aR)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "oxytetracycline") AnnotationAssertion( "CHEBI:133011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxytetracycline zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brivaracetam) AnnotationAssertion( "A non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C11H20N2O2") AnnotationAssertion( "InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1") AnnotationAssertion( "MSYKRHVOOPPJKU-BDAKNGLRSA-N") AnnotationAssertion( "212.289") AnnotationAssertion( "212.15248") AnnotationAssertion( "N1([C@H](C(N)=O)CC)C(C[C@H](C1)CCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:357336-20-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:357336-20-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5068") AnnotationAssertion( "KEGG:D08879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26515103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26664121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26666500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26719676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26740317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26760311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26891946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26899665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26920914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26944275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27002062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27146213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27192732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27217762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27221208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27236448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27252986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27265725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27274002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27335114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27346728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27389600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27403785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27450143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27503181") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9629290") AnnotationAssertion( "Wikipedia:Brivaracetam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-Oxo-4-propylpyrrolidin-1-yl)butanamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Briviact") AnnotationAssertion(Annotation( "ChemIDplus") "UCB 34714") AnnotationAssertion(Annotation( "ChemIDplus") "UCB34714") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "brivaracetam") AnnotationAssertion( "CHEBI:133013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brivaracetam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-hydroxytryptamine 2A receptor inverse agonist) AnnotationAssertion( "An inverse agonist that binds to the same receptor as a 5-hydroxytryptamine 2A receptor agonist, but which induces a pharmacological response opposite to that agonist.") AnnotationAssertion( "Wikipedia:5-HT2A_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptamine (2A) receptor inverse agonist") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptamine (2A) receptor inverse agonists") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptamine 2A receptor inverse agonists") AnnotationAssertion(Annotation( "ChEBI") "5HT(2A) inverse agonist") AnnotationAssertion(Annotation( "ChEBI") "5HT(2A) inverse agonists") AnnotationAssertion(Annotation( "ChEBI") "5HT2A inverse agonists") AnnotationAssertion(Annotation( "ChEBI") "5HT2Ainverse agonist") AnnotationAssertion( "CHEBI:133016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-hydroxytryptamine 2A receptor inverse agonist") SubClassOf( ) # Class: (pimavanserin) AnnotationAssertion( "A member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C25H34FN3O2") AnnotationAssertion( "InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)") AnnotationAssertion( "RKEWSXXUOLRFBX-UHFFFAOYSA-N") AnnotationAssertion( "427.556") AnnotationAssertion( "427.26351") AnnotationAssertion( "C1=C(C=CC(=C1)CNC(N(C2CCN(CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:706779-91-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16469866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19040345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19864614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19907417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21256805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21921840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22750845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22954754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23969614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24016069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24183563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24183566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24247322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24292660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24682754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25655720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26744739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26908168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27242287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27245248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27249096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27261226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27262680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27503570") AnnotationAssertion( "Patent:CA2652300") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10386699") AnnotationAssertion( "Wikipedia:Pimavanserin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N'-{[4-(2-methylpropoxy)phenyl]methyl}urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl) carbamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimavanserin") AnnotationAssertion( "CHEBI:133017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pimavanserin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pimavanserin(1+)) AnnotationAssertion( "A piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H35FN3O2") AnnotationAssertion( "InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/p+1") AnnotationAssertion( "RKEWSXXUOLRFBX-UHFFFAOYSA-O") AnnotationAssertion( "428.564") AnnotationAssertion( "428.27078") AnnotationAssertion( "C1=C(C=CC(=C1)CNC(N(C2CC[NH+](CC2)C)CC3=CC=C(C=C3)F)=O)OCC(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[(4-fluorophenyl)methyl]({[4-(2-methylpropoxy)phenyl]methyl}carbamoyl)amino}-1-methylpiperidin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pimavanserin cation") AnnotationAssertion( "CHEBI:133020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pimavanserin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (venetoclax) AnnotationAssertion( "A member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion.") AnnotationAssertion( "0") AnnotationAssertion( "C45H50ClN7O7S") AnnotationAssertion( "InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)") AnnotationAssertion( "LQBVNQSMGBZMKD-UHFFFAOYSA-N") AnnotationAssertion( "868.442") AnnotationAssertion( "867.31810") AnnotationAssertion( "C1N(CCN(C1)C2=CC=C(C(NS(C3=CC=C(C(=C3)[N+](=O)[O-])NCC4CCOCC4)(=O)=O)=O)C(=C2)OC=5C=C6C(=NC5)NC=C6)CC=7CCC(CC7C=8C=CC(=CC8)Cl)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1257044-40-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1257044-40-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5133") AnnotationAssertion( "KEGG:D10679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24794804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25185206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25658896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25768998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25829398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25882699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25957396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26110568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26467384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26493374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26516589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26565405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26589495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26711339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26927160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26967820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27030982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27056887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27092880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27095788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27103402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27166183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27283158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27466751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27480872") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:20908256") AnnotationAssertion( "Wikipedia:Venetoclax") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ABT 199") AnnotationAssertion(Annotation( "ChemIDplus") "ABT-199") AnnotationAssertion(Annotation( "ChemIDplus") "ABT199") AnnotationAssertion(Annotation( "ChemIDplus") "GDC 0199") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Venclexta") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "venetoclax") AnnotationAssertion( "CHEBI:133021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "venetoclax") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (B-cell lymphoma 2 inhibitor) AnnotationAssertion( "Any inhibitor of B-cell lymphoma 2 protein.") AnnotationAssertion( "Wikipedia:Bcl-2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "B-cell lymphoma 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bcl-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bcl-2 inhibitors") AnnotationAssertion( "CHEBI:133022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "B-cell lymphoma 2 inhibitor") SubClassOf( ) SubClassOf( ) # Class: (lifitegrast) AnnotationAssertion( "An N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[2-(1-benzofuran-6-carbonyl)]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid with the amino group of 3-(methanesulfonyl)-L-phenylalanine. Used for treatment of keratoconjunctivitis sicca (dry eye syndrome).") AnnotationAssertion( "0") AnnotationAssertion( "C29H24Cl2N2O7S") AnnotationAssertion( "InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1") AnnotationAssertion( "JFOZKMSJYSPYLN-QHCPKHFHSA-N") AnnotationAssertion( "615.483") AnnotationAssertion( "614.06813") AnnotationAssertion( "C12=C(C=C(C=C1)C(N3CC=4C(CC3)=C(C(=C(C4)Cl)C(N[C@@H](CC5=CC=CC(=C5)S(C)(=O)=O)C(=O)O)=O)Cl)=O)OC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1025967-78-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1025967-78-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5174") AnnotationAssertion( "KEGG:D10374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20334535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20445119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21330663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22538219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23215542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23256487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24289915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24900456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26365210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26807723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27055211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27354762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27388660") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19179816") AnnotationAssertion( "Wikipedia:Lifitegrast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl]-3-(methanesulfonyl)-L-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "SAR 1118") AnnotationAssertion(Annotation( "ChemIDplus") "SAR-1118") AnnotationAssertion(Annotation( "ChEBI") "SAR1118") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Xiidra") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lifitegrast") AnnotationAssertion( "CHEBI:133023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lifitegrast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lymphocyte function-associated antigen-1 antagonist) AnnotationAssertion( "Any antagonist of lymphocyte function-associated antigen-1") AnnotationAssertion( "Wikipedia:Lymphocyte_function-associated_antigen_1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "LFA-1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "LFA-1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "lymphocyte function-associated antigen-1 antagonists") AnnotationAssertion( "CHEBI:133024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lymphocyte function-associated antigen-1 antagonist") SubClassOf( ) # Class: (spiro-epoxide) AnnotationAssertion( "An oxaspiro compound in which a carbon atom of an epoxide ring is the only common member of two rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "spiro-epoxides") AnnotationAssertion(Annotation( "ChEBI") "spiroepoxide") AnnotationAssertion(Annotation( "ChEBI") "spiroepoxides") AnnotationAssertion( "CHEBI:133131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spiro-epoxide") SubClassOf( ) SubClassOf( ) # Class: (saturated dicarboxylic acid dianion(2-)) AnnotationAssertion( "A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid that contains no carbon-carbon double bonds.") AnnotationAssertion( "-2") AnnotationAssertion( "C2O4R") AnnotationAssertion( "88.019") AnnotationAssertion( "87.97966") AnnotationAssertion( "[O-]C(*C([O-])=O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a saturated dicarboxylic acid") AnnotationAssertion(Annotation( "SUBMITTER") "saturated dicarboxylate(2-)") AnnotationAssertion( "CHEBI:133291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated dicarboxylic acid dianion(2-)") SubClassOf( ) # Class: (oxo dicarboxylic acid dianion) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of any oxo dicarboxylic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "oxo dicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "oxo dicarboxylic acid dianions") AnnotationAssertion( "CHEBI:133294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo dicarboxylic acid dianion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barium sulfate) AnnotationAssertion( "A metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite.") AnnotationAssertion( "0") AnnotationAssertion( "BaO4S") AnnotationAssertion( "InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "TZCXTZWJZNENPQ-UHFFFAOYSA-L") AnnotationAssertion( "233.391") AnnotationAssertion( "233.85698") AnnotationAssertion( "[O-]S([O-])(=O)=O.[Ba+2]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7727-43-7") AnnotationAssertion( "KEGG:D02052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22831859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25710096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26903568") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343139") AnnotationAssertion( "Wikipedia:Barium_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "barium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BaSO4") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Baritop") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Barosperse") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Barotrast") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "E-Z-Paque") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Enamel White") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "EneCat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "EneMark") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "EntroBar") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Esophotrast") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Liquipake") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Macropaque") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Micropaque") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Microtrast") AnnotationAssertion(Annotation( "ChemIDplus") "Pigment White 22") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radiobaryt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radiopaque") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Readi-CAT") AnnotationAssertion(Annotation( "ChemIDplus") "barite") AnnotationAssertion(Annotation( "ChemIDplus") "blanc fixe") AnnotationAssertion(Annotation( "ChemIDplus") "sulfuric acid, barium salt (1:1)") AnnotationAssertion( "CHEBI:133326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barium sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metal oxide) AnnotationAssertion( "An inorganic oxide that is an oxide of any metal.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metal oxides") AnnotationAssertion( "CHEBI:133331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal oxide") SubClassOf( ) # Class: (montmorillonite) AnnotationAssertion( "An aluminosilicate mineral consisting of aluminosilicate layers approximately 1 nm thick which are surface-substituted with metal cations and stacked in ca. 10 mum-sized multilayer stacks. Its approximate formula is R(+)0.33(Al,Mg)2Si4O10(OH)2.nH2O where R(+) includes one or more of the cations Na(+), K(+), Mg(2+), and Ca(2+).") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43816870") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1318-93-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14576428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17767730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17874771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24453833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11403277") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16080915") AnnotationAssertion( "Wikipedia:Montmorillonite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "montmorillonite clay") AnnotationAssertion( "CHEBI:133353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "montmorillonite") SubClassOf( ) SubClassOf( ) # Class: (bentonite) AnnotationAssertion( "An aluminosilicate mineral consisting mostly of montmorillonite. The different types of bentonite (aluminium bentonite; calcium bentonite; potassium bentonite; sodium bentonite) are named after their dominant element.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1302-78-9") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8194168") AnnotationAssertion( "Wikipedia:Bentonite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:133354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bentonite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (saturated fatty acyl-L-carnitine) AnnotationAssertion( "An O-acylcarnitine in which the R is a saturated fatty acyl chain.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14NO4R") AnnotationAssertion( "188.201") AnnotationAssertion( "188.09228") AnnotationAssertion( "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a saturated fatty acyl-L-carnitine") AnnotationAssertion( "CHEBI:133445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated fatty acyl-L-carnitine") SubClassOf( ) SubClassOf( ) # Class: (L-lysine zwitterion) AnnotationAssertion( "An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-N") AnnotationAssertion( "146.188") AnnotationAssertion( "146.10553") AnnotationAssertion( "[O-]C([C@H](CCCCN)[NH3+])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-6-amino-2-azaniumylhexanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-lysine") AnnotationAssertion(Annotation( "ChEBI") "Lys") AnnotationAssertion(Annotation( "ChEBI") "lysine zwitterion") AnnotationAssertion( "CHEBI:133538") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlortetracycline(1-)) AnnotationAssertion( "An organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C22H22ClN2O8") AnnotationAssertion( "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1") AnnotationAssertion( "CYDMQBQPVICBEU-XRNKAMNCSA-M") AnnotationAssertion( "477.872") AnnotationAssertion( "477.10702") AnnotationAssertion( "C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]") AnnotationAssertion( "MetaCyc:CPD-19258") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S,5aS,6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylazaniumyl)-5,10a,11-trihydroxy-5-methyl-10,12-dioxo-5,5a,6,6a,7,10,10a,12-octahydrotetracene-1,8-bis(olate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "7-chlorotetracycline") AnnotationAssertion( "CHEBI:133598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlortetracycline(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrate anion) AnnotationAssertion( "A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of citric acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "citrate") AnnotationAssertion(Annotation( "ChEBI") "citrate anions") AnnotationAssertion( "CHEBI:133748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrate anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linolenate) AnnotationAssertion( "A polyunsaturated fatty acid anion obtained by deprotonation of the carboxy group of either alpha- or gamma-linolenic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "linolenates") AnnotationAssertion( "CHEBI:133790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linolenate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anisindione) AnnotationAssertion( "A cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12O3") AnnotationAssertion( "InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3") AnnotationAssertion( "XRCFXMGQEVUZFC-UHFFFAOYSA-N") AnnotationAssertion( "252.26470") AnnotationAssertion( "252.07864") AnnotationAssertion( "COc1ccc(cc1)C1C(=O)c2ccccc2C1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1880681") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:117-37-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:117-37-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:117-37-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:117-37-3") AnnotationAssertion( "DrugBank:DB01125") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:222") AnnotationAssertion( "KEGG:D07457") AnnotationAssertion( "Patent:US2899358") AnnotationAssertion( "Wikipedia:Anisindione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-Methoxyphenyl)indan-1,3-dione") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Methoxyphenyl)-1,3-indandione") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Methoxyphenyl)indane-1,3-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-p-Anisyl-1,3-indandione") AnnotationAssertion(Annotation( "ChemIDplus") "2-para-Anisyl-1,3-indandione") AnnotationAssertion(Annotation( "DrugBank") "Anisin indandione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anisindiona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "anisindione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anisindionum") AnnotationAssertion( "CHEBI:133809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anisindione") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NAD) AnnotationAssertion( "Abbreviation for nicotinamide-adenine dinucleotide when its oxidation state is unknown or unspecified. It is used in metabolic pathways like glycolysis and citric acid cycle.") AnnotationAssertion( "HMDB:HMDB0000902") AnnotationAssertion( "Wikipedia:Nicotinamide_adenine_dinucleotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "nicotinamide-adenine dinucleotide") AnnotationAssertion( "CHEBI:13389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NAD(P)(+)) AnnotationAssertion( "A coenzyme that may be NAD(+) or NADP(+).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:13390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD(P)(+)") SubClassOf( ) # Class: (thiazolidinemonocarboxylate) AnnotationAssertion( "A monocarboxylic acid anion comprising any thiazolidine carrying a single carboxylate substiuent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazolidinemonocarboxylate(1-)") AnnotationAssertion(Annotation( "ChEBI") "thiazolidinemonocarboxylates") AnnotationAssertion( "CHEBI:133946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolidinemonocarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroperoxy polyunsaturated fatty acid anion) AnnotationAssertion( "Any polyunsaturated fatty acid anion carrying one or more hydroperoxy substituents.") AnnotationAssertion( "-1") AnnotationAssertion( "CHO4R") AnnotationAssertion( "77.016") AnnotationAssertion( "76.98748") AnnotationAssertion( "*(C([O-])=O)OO") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a hydroperoxy polyunsaturated fatty acid") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy polyunsaturated fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy-polyunsaturated fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy-polyunsaturated fatty acid anions") AnnotationAssertion( "CHEBI:134019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy polyunsaturated fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorofluorocarbon) AnnotationAssertion( "An organochlorine compound derived from methane, ethane or propane that contains atoms of carbon, chlorine, and fluorine only. They are nontoxic, nonflammable chemicals used in aerosol sprays and as refrigerants. Being ozone depletion agents, their manufacture and use is being phased out under the Montreal Protocol.") AnnotationAssertion( "Wikipedia:Chlorofluorocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CFC") AnnotationAssertion(Annotation( "ChEBI") "CFCs") AnnotationAssertion(Annotation( "ChEBI") "chlorofluorocarbons") AnnotationAssertion( "CHEBI:134024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorofluorocarbon") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylureas) AnnotationAssertion( "Any member of the class of ureas in which at least one of the nitrogens of the urea moiety is substituted by a phenyl or substituted phenyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:134043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylureas") SubClassOf( ) SubClassOf( ) # Class: (copper oxide) AnnotationAssertion( "Any metal oxide in which the metallic component is copper.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "copper oxides") AnnotationAssertion( "CHEBI:134069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper oxide") SubClassOf( ) SubClassOf( ) # Class: (3-hydroxyanthocyanidin cation) AnnotationAssertion( "Any anthocyanin cation carrying a 3-hydroxy substituent.") AnnotationAssertion( "+1") AnnotationAssertion( "C15HO2R10") AnnotationAssertion( "213.168") AnnotationAssertion( "212.99765") AnnotationAssertion( "C1(=C(C2=C(C(=C(C(=C2[O+]=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)*)*)*)*)O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:3-OH-Anthocyanidins") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12532018") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:14725861") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxyanthocyanidin cations") AnnotationAssertion( "CHEBI:134085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxyanthocyanidin cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-hydroxyanthocyanidin betaine) AnnotationAssertion( "An oxonium betaine obtained by deprotonation of the 3-hydroxy group of any 3-hydroxyanthocyanidin cation. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "0") AnnotationAssertion( "C15O2R10") AnnotationAssertion( "212.160") AnnotationAssertion( "211.98983") AnnotationAssertion( "C1(=C(C2=C(C(=C(C(=C2[O+]=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)*)*)*)*)[O-]") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12532018") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:14725861") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an anthocyanidin with a 3-hydroxy group") AnnotationAssertion( "CHEBI:134087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxyanthocyanidin betaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (perfluorinated compound) AnnotationAssertion( "An organofluorine compound containing only C-F bonds (no C-H bonds) and C-C bonds but also other heteroatoms (particularly other halogens, oxygen, and sulfur). Their properties represent a blend of fluorocarbons (containing only C-F and C-C bonds) and the parent functionalised organic species.") AnnotationAssertion( "Wikipedia:Perfluorinated_compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PFC") AnnotationAssertion(Annotation( "ChEBI") "PFCs") AnnotationAssertion(Annotation( "ChEBI") "perfluorinated compounds") AnnotationAssertion( "CHEBI:134091") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perfluorinated compound") SubClassOf( ) # Class: (1-acylglycerol 16:0) AnnotationAssertion( "A 1-monoglyceride in which the acyl group contains 16 carbons and is fully saturated.") AnnotationAssertion( "0") AnnotationAssertion( "C19H38O4") AnnotationAssertion( "330.503") AnnotationAssertion( "330.27701") AnnotationAssertion( "C(O)C(O)COC(=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-AG 16:0") AnnotationAssertion(Annotation( "ChEBI") "1-monoglyceride 16:0") AnnotationAssertion( "CHEBI:134127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-acylglycerol 16:0") SubClassOf( ) # Class: (volatile organic compound) AnnotationAssertion( "Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa.") AnnotationAssertion( "Wikipedia:Volatile_organic_compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "VOC") AnnotationAssertion(Annotation( "ChEBI") "VOCs") AnnotationAssertion(Annotation( "ChEBI") "volatile organic compounds") AnnotationAssertion( "CHEBI:134179") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "volatile organic compound") SubClassOf( ) # Class: (aporphine alkaloid) AnnotationAssertion( "Any benzylisoquinoline alkaloid that has a structure based on 4H-dibenzo[de,g]quinoline or its 3-methyl derivative.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aporphine alkaloids") AnnotationAssertion( "CHEBI:134209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aporphine alkaloid") SubClassOf( ) # Class: (alkanesulfonate oxoanion) AnnotationAssertion( "An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups.") AnnotationAssertion( "-1") AnnotationAssertion( "CH2O3SR") AnnotationAssertion( "94.091") AnnotationAssertion( "93.97246") AnnotationAssertion( "C(S([O-])(=O)=O)*") AnnotationAssertion( "CHEBI:22318") AnnotationAssertion( "MetaCyc:Alkanesulfonates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkanesulfonate oxoanions") AnnotationAssertion(Annotation( "ChEBI") "alkanesulfonates") AnnotationAssertion(Annotation( "UniProt") "an alkanesulfonate") AnnotationAssertion( "CHEBI:134249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkanesulfonate oxoanion") SubClassOf( ) # Class: (guaiacols) AnnotationAssertion( "Any phenol carrying an additional methoxy substituent at the ortho-position.") AnnotationAssertion( "0") AnnotationAssertion( "C7H4O2R4") AnnotationAssertion( "120.106") AnnotationAssertion( "120.02113") AnnotationAssertion( "C1(=C(C(=C(C(=C1*)*)*)OC)O)*") AnnotationAssertion( "CHEBI:13645") AnnotationAssertion( "MetaCyc:Guaiacols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-hydroxy-2-methoxybenzenes") AnnotationAssertion(Annotation( "ChEBI") "2-methoxyphenol") AnnotationAssertion(Annotation( "SUBMITTER") "2-methoxyphenol derivative") AnnotationAssertion(Annotation( "ChEBI") "2-methoxyphenol derivatives") AnnotationAssertion(Annotation( "ChEBI") "2-methoxyphenols") AnnotationAssertion(Annotation( "UniProt") "a guaiacol") AnnotationAssertion(Annotation( "ChEBI") "catechol monomethyl ether") AnnotationAssertion(Annotation( "ChEBI") "catechol monomethyl ethers") AnnotationAssertion(Annotation( "ChEBI") "o-methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "o-methoxyphenols") AnnotationAssertion(Annotation( "ChEBI") "ortho-methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "ortho-methoxyphenols") AnnotationAssertion( "CHEBI:134251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guaiacols") SubClassOf( ) SubClassOf( ) # Class: (apraclonidine(1+)) AnnotationAssertion( "A guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H11Cl2N4") AnnotationAssertion( "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1") AnnotationAssertion( "IEJXVRYNEISIKR-UHFFFAOYSA-O") AnnotationAssertion( "246.117") AnnotationAssertion( "245.03553") AnnotationAssertion( "C1(=C(C=C(N)C=C1Cl)Cl)NC=2NCC[NH+]2") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11056163") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-amino-2,6-dichloroanilino)-4,5-dihydro-1H-imidazol-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "aminoclonidine(1+)") AnnotationAssertion(Annotation( "UniProt") "apraclonidine") AnnotationAssertion(Annotation( "ChEBI") "apraclonidine cation") AnnotationAssertion( "CHEBI:134252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apraclonidine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allylic alcohol) AnnotationAssertion( "An alcohol where the hydroxy group is attached to a saturated carbon atom adjacent to a double bond (R groups may be H, organyl, etc.).") AnnotationAssertion( "0") AnnotationAssertion( "C3HOR5") AnnotationAssertion( "53.040") AnnotationAssertion( "53.00274") AnnotationAssertion( "C(C(=C(*)*)*)(O)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allylic alcohols") AnnotationAssertion( "CHEBI:134361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allylic alcohol") SubClassOf( ) SubClassOf( ) # Class: (homoallylic alcohol) AnnotationAssertion( "An aliphatic alcohol where the hydroxy carbon is beta to a double bond.") AnnotationAssertion( "0") AnnotationAssertion( "C4HOR7") AnnotationAssertion( "65.050") AnnotationAssertion( "65.00274") AnnotationAssertion( "C(=C(*)*)(C(C(O)(*)*)(*)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "homoallylic alcohols") AnnotationAssertion( "CHEBI:134362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homoallylic alcohol") SubClassOf( ) SubClassOf( ) # Class: (tertiary amine oxide) AnnotationAssertion( "An N-oxide where there are three organic groups bonded to the nitrogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "NOR3") AnnotationAssertion( "30.006") AnnotationAssertion( "29.99799") AnnotationAssertion( "*[N+](*)([O-])*") AnnotationAssertion( "Patent:EP0545208") AnnotationAssertion( "Patent:EP0757983") AnnotationAssertion( "Patent:EP0866058") AnnotationAssertion( "Patent:EP1068179") AnnotationAssertion( "Patent:US4206204") AnnotationAssertion( "Patent:WO9950236") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary amine oxides") AnnotationAssertion( "CHEBI:134363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary amine oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary allylic alcohol) AnnotationAssertion( "An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two hydrogens.") AnnotationAssertion( "0") AnnotationAssertion( "C3H3OR3") AnnotationAssertion( "55.055") AnnotationAssertion( "55.01839") AnnotationAssertion( "C(C(=C(*)*)*)(O)([H])[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "primary allylic alcohols") AnnotationAssertion( "CHEBI:134394") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary allylic alcohol") SubClassOf( ) SubClassOf( ) # Class: (secondary allylic alcohol) AnnotationAssertion( "An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to one other carbon and one hydrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C3H2OR4") AnnotationAssertion( "54.047") AnnotationAssertion( "54.01056") AnnotationAssertion( "C(C(=C(*)*)*)(O)([H])*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secondary allylic alcohols") AnnotationAssertion( "CHEBI:134396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary allylic alcohol") SubClassOf( ) SubClassOf( ) # Class: (tertiary allylic alcohol) AnnotationAssertion( "An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two other carbons (R4,R5 =/= H).") AnnotationAssertion( "0") AnnotationAssertion( "C3HOR5") AnnotationAssertion( "53.040") AnnotationAssertion( "53.00274") AnnotationAssertion( "C(C(=C(*)*)*)(O)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary allylic alcohols") AnnotationAssertion( "CHEBI:134397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary allylic alcohol") SubClassOf( ) SubClassOf( ) # Class: (titanium oxides) AnnotationAssertion( "A class containing any titanium molecular entity that is an oxide of titanium.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "titanium oxide") AnnotationAssertion( "CHEBI:134438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium oxides") SubClassOf( ) # Class: (benzydamine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H24N3O") AnnotationAssertion( "InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1") AnnotationAssertion( "CNBGNNVCVSKAQZ-UHFFFAOYSA-O") AnnotationAssertion( "310.414") AnnotationAssertion( "310.19139") AnnotationAssertion( "C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17531949") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "benzydamine") AnnotationAssertion( "CHEBI:134500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzydamine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenofovir(1-)) AnnotationAssertion( "A phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H13N5O4P") AnnotationAssertion( "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/p-1/t6-/m1/s1") AnnotationAssertion( "SGOIRFVFHAKUTI-ZCFIWIBFSA-M") AnnotationAssertion( "286.205") AnnotationAssertion( "286.07106") AnnotationAssertion( "N1(C=2C(=C(N)N=CN2)N=C1)C[C@H](OCP(O)(=O)[O-])C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15914676") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tenofovir") AnnotationAssertion(Annotation( "ChEBI") "tenofovir (1-)") AnnotationAssertion( "CHEBI:134504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenofovir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adefovir(1-)) AnnotationAssertion( "A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of adefovir, a nucleoside reverse transcriptase inhibitor. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C8H11N5O4P") AnnotationAssertion( "InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1") AnnotationAssertion( "SUPKOOSCJHTBAH-UHFFFAOYSA-M") AnnotationAssertion( "272.178") AnnotationAssertion( "272.05541") AnnotationAssertion( "C1=2C(N=CN1CCOCP(O)([O-])=O)=C(N=CN2)N") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15914676") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen {[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "adefovir") AnnotationAssertion( "CHEBI:134512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adefovir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cidofovir(1-)) AnnotationAssertion( "A organophosphonate oxoanion obtained by removal of a proton from the phosphonate group of cidofovir. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C8H13N3O6P") AnnotationAssertion( "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1/t6-/m0/s1") AnnotationAssertion( "VWFCHDSQECPREK-LURJTMIESA-M") AnnotationAssertion( "278.179") AnnotationAssertion( "278.05475") AnnotationAssertion( "N=1C(N(C[C@H](OCP(=O)([O-])O)CO)C=CC1N)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15914676") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "cidofovir") AnnotationAssertion(Annotation( "ChEBI") "hydrogen ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate") AnnotationAssertion( "CHEBI:134514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cidofovir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (crisaborole) AnnotationAssertion( "A member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10BNO3") AnnotationAssertion( "InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2") AnnotationAssertion( "USZAGAREISWJDP-UHFFFAOYSA-N") AnnotationAssertion( "251.046") AnnotationAssertion( "251.07537") AnnotationAssertion( "C1=C(C=C2C(=C1)B(OC2)O)OC3=CC=C(C=C3)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:906673-24-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:906673-24-3") AnnotationAssertion( "KEGG:D10873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19303290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19876791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20094643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20383346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23625818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24852768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26461821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26659931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26777394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26885784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27050693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27193740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27283509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27335049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27353073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27417017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27525671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27928191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28163553") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11622826") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AN 2728") AnnotationAssertion(Annotation( "ChemIDplus") "AN-2728") AnnotationAssertion(Annotation( "ChEBI") "AN2728") AnnotationAssertion(Annotation( "ChemIDplus") "Crisaborole topical ointment 2%") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eucrisa") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "crisaborole") AnnotationAssertion( "CHEBI:134677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crisaborole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxycodone(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H22NO4") AnnotationAssertion( "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1") AnnotationAssertion( "BRUQQQPBMZOVGD-XFKAJCMBSA-O") AnnotationAssertion( "316.372") AnnotationAssertion( "316.15433") AnnotationAssertion( "C=12[C@@]34[C@@]5([C@H]([NH+](C)CC3)CC1C=CC(=C2O[C@H]4C(=O)CC5)OC)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5alpha,17S)-14-hydroxy-3-methoxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxycodone cation") AnnotationAssertion( "CHEBI:134686") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxycodone(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naltrexone(1+)) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:134688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naltrexone(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rucaparib) AnnotationAssertion( "A member of the class of azepinoindoles that is 1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one carrying additional 4-[(methylamino)methyl]phenyl and fluoro substituents at positions 2 and 8 respectively. It is an inhibitor of poly (ADP-ribose) polymerase and is used (as the camsylate salt) as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18FN3O") AnnotationAssertion( "InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)") AnnotationAssertion( "HMABYWSNWIZPAG-UHFFFAOYSA-N") AnnotationAssertion( "323.371") AnnotationAssertion( "323.14339") AnnotationAssertion( "CNCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3") AnnotationAssertion( "CHEBI:94311") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:283173-50-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:283173-50-2") AnnotationAssertion( "Chemspider:8107584") AnnotationAssertion( "DrugBank:DB12332") AnnotationAssertion( "KEGG:D10079") AnnotationAssertion( "LINCS:LSM-4947") AnnotationAssertion( "PDBeChem:RPB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24900770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25689628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26438157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27002934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27087632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27128213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27228289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27415012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27515310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27600766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27702817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27716873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27866910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27908594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27940438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28001384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28057616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28069724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28205191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28790837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30830551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30977683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32121331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32173049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32241924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32495160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32717310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32795228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33053351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33145877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33332934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33343988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33369704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33515503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33752918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33780687") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11556434") AnnotationAssertion( "Wikipedia:Rucaparib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AG-14447") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rucaparib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rucaparibum") AnnotationAssertion( "CHEBI:134689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rucaparib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azepinoindole) AnnotationAssertion( "Any organic heterotricyclic compound with a skeleton consisting of an azepine ring fused to an indole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azepinoindoles") AnnotationAssertion( "CHEBI:134691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azepinoindole") SubClassOf( ) SubClassOf( ) # Class: (rucaparib(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of rucaparib.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H19FN3O") AnnotationAssertion( "InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)/p+1") AnnotationAssertion( "HMABYWSNWIZPAG-UHFFFAOYSA-O") AnnotationAssertion( "324.373") AnnotationAssertion( "324.15067") AnnotationAssertion( "C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)C[NH2+]C)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indol-2-yl)phenyl]-N-methylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rucaparib cation") AnnotationAssertion( "CHEBI:134695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rucaparib(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (opicapone) AnnotationAssertion( "0") AnnotationAssertion( "C15H10Cl2N4O6") AnnotationAssertion( "InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3") AnnotationAssertion( "ASOADIZOVZTJSR-UHFFFAOYSA-N") AnnotationAssertion( "413.170") AnnotationAssertion( "411.99774") AnnotationAssertion( "C1=C(C(=C(C=C1C2=NC(=NO2)C=3C(=[N+](C(=C(C3C)Cl)C)[O-])Cl)O)O)[N+](=O)[O-]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:923287-50-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5143") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "BIA 9-1067") AnnotationAssertion(Annotation( "DrugCentral") "ongentys") AnnotationAssertion( "CHEBI:134699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "opicapone") SubClassOf( ) SubClassOf( ) # Class: (pitolisant) AnnotationAssertion( "0") AnnotationAssertion( "C17H26ClNO") AnnotationAssertion( "InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2") AnnotationAssertion( "NNACHAUCXXVJSP-UHFFFAOYSA-N") AnnotationAssertion( "295.848") AnnotationAssertion( "295.17029") AnnotationAssertion( "C1=C(C=CC(=C1)Cl)CCCOCCCN2CCCCC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:362665-56-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5048") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "BF2.649") AnnotationAssertion(Annotation( "DrugCentral") "pitolisant hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "tiprolisant") AnnotationAssertion(Annotation( "DrugCentral") "tiprolisant hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "wakix") AnnotationAssertion( "CHEBI:134709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pitolisant") SubClassOf( ) # Class: (sacubitril) AnnotationAssertion( "0") AnnotationAssertion( "C24H29NO5") AnnotationAssertion( "InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1") AnnotationAssertion( "PYNXFZCZUAOOQC-UTKZUKDTSA-N") AnnotationAssertion( "411.492") AnnotationAssertion( "411.20457") AnnotationAssertion( "C1=CC=CC(=C1)C=2C=CC(=CC2)C[C@H](C[C@H](C(OCC)=O)C)NC(CCC(O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:149709-62-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5012") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "AHU377") AnnotationAssertion(Annotation( "DrugCentral") "sucabitril") AnnotationAssertion( "CHEBI:134714") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sacubitril") SubClassOf( ) # Class: (brexpiprazole) AnnotationAssertion( "0") AnnotationAssertion( "C25H27N3O2S") AnnotationAssertion( "InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)") AnnotationAssertion( "ZKIAIYBUSXZPLP-UHFFFAOYSA-N") AnnotationAssertion( "433.568") AnnotationAssertion( "433.18240") AnnotationAssertion( "C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(N3)=O)C4=C5C(=CC=C4)SC=C5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:913611-97-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5014") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "OPC 34712") AnnotationAssertion(Annotation( "DrugCentral") "OPC-34712") AnnotationAssertion(Annotation( "DrugCentral") "rexulti") AnnotationAssertion( "CHEBI:134716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brexpiprazole") SubClassOf( ) # Class: (safinamide) AnnotationAssertion( "0") AnnotationAssertion( "C17H19FN2O2") AnnotationAssertion( "InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1") AnnotationAssertion( "NEMGRZFTLSKBAP-LBPRGKRZSA-N") AnnotationAssertion( "302.344") AnnotationAssertion( "302.14306") AnnotationAssertion( "C1=CC=C(C=C1COC=2C=CC(=CC2)CN[C@H](C(N)=O)C)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:133865-89-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4921") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "EMD 1195686") AnnotationAssertion(Annotation( "DrugCentral") "EMD-1195686") AnnotationAssertion(Annotation( "DrugCentral") "safinamide mesilate") AnnotationAssertion(Annotation( "DrugCentral") "safinamide mesylate") AnnotationAssertion(Annotation( "DrugCentral") "safinamide methanesulfonate") AnnotationAssertion(Annotation( "DrugCentral") "xadago") AnnotationAssertion( "CHEBI:134718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "safinamide") SubClassOf( ) # Class: (ceftolozane) AnnotationAssertion( "A fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics.") AnnotationAssertion( "0") AnnotationAssertion( "C23H30N12O8S2") AnnotationAssertion( "InChI=1S/C23H30N12O8S2/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42)/b31-11-/t12-,18-/m1/s1") AnnotationAssertion( "JHFNIHVVXRKLEF-DCZLAGFPSA-N") AnnotationAssertion( "666.693") AnnotationAssertion( "666.17510") AnnotationAssertion( "C=1(N2[C@](SCC1C[N+]=3N(C(=C(C3)NC(NCCN)=O)N)C)([C@@H](C2=O)NC(/C(/C4=NSC(=N4)N)=N\\OC(C(=O)O)(C)C)=O)[H])C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:689293-68-3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:689293-68-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28689923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28923865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28980834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28993338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29167294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29493397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29517862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29521242") AnnotationAssertion( "Patent:US2017233408") AnnotationAssertion( "Patent:WO2016028670") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24720344") AnnotationAssertion( "Wikipedia:Ceftolozane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-[ (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl]-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-[(5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl]-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "DrugCentral") "CXA-101") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftolozane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftolozane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftolozano") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftolozanum") AnnotationAssertion( "CHEBI:134719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftolozane") SubClassOf( ) SubClassOf( ) # Class: (istradefylline) AnnotationAssertion( "0") AnnotationAssertion( "C20H24N4O4") AnnotationAssertion( "InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+") AnnotationAssertion( "IQVRBWUUXZMOPW-PKNBQFBNSA-N") AnnotationAssertion( "384.430") AnnotationAssertion( "384.17976") AnnotationAssertion( "C1(N(C(N(C2=C1N(C(=N2)/C=C/C=3C=CC(=C(C3)OC)OC)C)CC)=O)CC)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:155270-99-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4882") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "KW-6002") AnnotationAssertion(Annotation( "DrugCentral") "KW6002") AnnotationAssertion(Annotation( "DrugCentral") "nouriast") AnnotationAssertion( "CHEBI:134726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "istradefylline") SubClassOf( ) # Class: (simeprevir) AnnotationAssertion( "0") AnnotationAssertion( "C38H47N5O7S2") AnnotationAssertion( "InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1") AnnotationAssertion( "JTZZSQYMACOLNN-VDWJNHBNSA-N") AnnotationAssertion( "749.943") AnnotationAssertion( "749.29169") AnnotationAssertion( "C1=CCCCCN(C([C@]2([C@](C(N[C@]3([C@]1(C3)[H])C(NS(C4CC4)(=O)=O)=O)=O)(C[C@](C2)(OC5=CC(=NC6=C5C=CC(=C6C)OC)C7=NC(=CS7)C(C)C)[H])[H])[H])=O)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:923604-59-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4812") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "TMC-435") AnnotationAssertion(Annotation( "DrugCentral") "TMC435350") AnnotationAssertion(Annotation( "DrugCentral") "olysio") AnnotationAssertion(Annotation( "DrugCentral") "simeprevir sodium") AnnotationAssertion( "CHEBI:134743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "simeprevir") SubClassOf( ) SubClassOf( ) # Class: (glycerol phenylbutyrate) AnnotationAssertion( "0") AnnotationAssertion( "C33H38O6") AnnotationAssertion( "InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2") AnnotationAssertion( "ZSDBFLMJVAGKOU-UHFFFAOYSA-N") AnnotationAssertion( "530.652") AnnotationAssertion( "530.26684") AnnotationAssertion( "C(OC(CCCC1=CC=CC=C1)=O)(COC(CCCC2=CC=CC=C2)=O)COC(CCCC3=CC=CC=C3)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:611168-24-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4745") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "HPN-100") AnnotationAssertion(Annotation( "DrugCentral") "ravicti") AnnotationAssertion( "CHEBI:134745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol phenylbutyrate") SubClassOf( ) # Class: (octinoxate) AnnotationAssertion( "0") AnnotationAssertion( "C18H26O3") AnnotationAssertion( "InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3") AnnotationAssertion( "YBGZDTIWKVFICR-UHFFFAOYSA-N") AnnotationAssertion( "290.398") AnnotationAssertion( "290.18819") AnnotationAssertion( "C=1C=C(C=CC1C=CC(OCC(CCCC)CC)=O)OC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5466-77-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4236") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Eusolex 2292") AnnotationAssertion(Annotation( "DrugCentral") "Parsol MOX") AnnotationAssertion(Annotation( "DrugCentral") "ethylhexyl methoxycinnamate") AnnotationAssertion(Annotation( "DrugCentral") "ethylhexyl p-methoxycinnamate") AnnotationAssertion(Annotation( "DrugCentral") "methoxycinnamate") AnnotationAssertion(Annotation( "DrugCentral") "octyl methoxycinnamate") AnnotationAssertion(Annotation( "DrugCentral") "parsol") AnnotationAssertion( "CHEBI:134750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octinoxate") SubClassOf( ) # Class: (avobenzone) AnnotationAssertion( "0") AnnotationAssertion( "C20H22O3") AnnotationAssertion( "InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3") AnnotationAssertion( "XNEFYCZVKIDDMS-UHFFFAOYSA-N") AnnotationAssertion( "310.388") AnnotationAssertion( "310.15689") AnnotationAssertion( "C(CC(=O)C1=CC=C(C=C1)OC)(=O)C2=CC=C(C=C2)C(C)(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:70356-09-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4242") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butylmethoxydibenzoylmethane") AnnotationAssertion(Annotation( "DrugCentral") "photoplex") AnnotationAssertion( "CHEBI:134751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avobenzone") SubClassOf( ) # Class: (noxytiolin) AnnotationAssertion( "0") AnnotationAssertion( "C3H8N2OS") AnnotationAssertion( "InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)") AnnotationAssertion( "JLMHZVYLAQPMOZ-UHFFFAOYSA-N") AnnotationAssertion( "120.175") AnnotationAssertion( "120.03573") AnnotationAssertion( "CNC(=S)NCO") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15599-39-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3391") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Noxyflex S") AnnotationAssertion(Annotation( "DrugCentral") "noxythiolin") AnnotationAssertion(Annotation( "DrugCentral") "noxytioline") AnnotationAssertion( "CHEBI:134756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "noxytiolin") SubClassOf( ) # Class: (octodrine) AnnotationAssertion( "0") AnnotationAssertion( "C8H19N") AnnotationAssertion( "InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3") AnnotationAssertion( "QNIVIMYXGGFTAK-UHFFFAOYSA-N") AnnotationAssertion( "129.243") AnnotationAssertion( "129.15175") AnnotationAssertion( "CC(C)CCCC(C)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:543-82-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1978") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amidrine") AnnotationAssertion(Annotation( "DrugCentral") "isoctaminum") AnnotationAssertion(Annotation( "DrugCentral") "octodrin") AnnotationAssertion(Annotation( "DrugCentral") "vaporpac") AnnotationAssertion( "CHEBI:134758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octodrine") SubClassOf( ) # Class: (pentaerythritol) AnnotationAssertion( "A tetrol that is neopentane in which one of the methyl hydrogens of all four methyl groups are replaced by hydroxy groups. It is a chemical intermediate used in the production of explosives, plastics, paints, appliances, and cosmetics.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12O4") AnnotationAssertion( "InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2") AnnotationAssertion( "WXZMFSXDPGVJKK-UHFFFAOYSA-N") AnnotationAssertion( "136.147") AnnotationAssertion( "136.07356") AnnotationAssertion( "OCC(CO)(CO)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-77-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-77-5") AnnotationAssertion( "DrugBank:DB13526") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2085") AnnotationAssertion( "HMDB:HMDB0062269") AnnotationAssertion( "KEGG:D08331") AnnotationAssertion( "PDBeChem:3SY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25409504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30640445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31800119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31965922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32899178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:403052") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1679274") AnnotationAssertion( "Wikipedia:Pentaerythritol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-bis(hydroxymethyl)propane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1,1,1-tris(hydroxymethyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-bis(hydroxymethyl)-1,3-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Auxinutril") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Auxitrans") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hercules P6") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Maxinutril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metab-Auxil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Monopentek") AnnotationAssertion(Annotation( "ChEBI") "PETP") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Penetek") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pentek") AnnotationAssertion(Annotation( "ChEBI") "THME") AnnotationAssertion(Annotation( "ChemIDplus") "methane tetramethylol") AnnotationAssertion(Annotation( "ChEBI") "mono pentaerythritol") AnnotationAssertion(Annotation( "ChemIDplus") "monopentaerythritol") AnnotationAssertion(Annotation( "ChemIDplus") "pentaerythrite") AnnotationAssertion(Annotation( "DrugCentral") "tetra(hydroxymethyl)methane") AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydroxymethylmethane") AnnotationAssertion(Annotation( "ChemIDplus") "tetrakis(hydroxymethyl)methane") AnnotationAssertion(Annotation( "DrugCentral") "tetramethylolmethane") AnnotationAssertion( "CHEBI:134760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentaerythritol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl nicotinate) AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3") AnnotationAssertion( "YNBADRVTZLEFNH-UHFFFAOYSA-N") AnnotationAssertion( "137.136") AnnotationAssertion( "137.04768") AnnotationAssertion( "COC(=O)C1=CC=CN=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:93-60-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3355") AnnotationAssertion( "HMDB:HMDB0029806") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "methyl 3-pyridinecarboxylate") AnnotationAssertion( "CHEBI:134761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl nicotinate") SubClassOf( ) SubClassOf( ) # Class: (isometheptene) AnnotationAssertion( "0") AnnotationAssertion( "C9H19N") AnnotationAssertion( "InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3") AnnotationAssertion( "XVQUOJBERHHONY-UHFFFAOYSA-N") AnnotationAssertion( "141.254") AnnotationAssertion( "141.15175") AnnotationAssertion( "CNC(C)CCC=C(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:503-01-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1496") AnnotationAssertion( "HMDB:HMDB0015651") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6-Methylamino-2-methylheptene") AnnotationAssertion(Annotation( "DrugCentral") "isometeptene") AnnotationAssertion(Annotation( "DrugCentral") "isomethepten") AnnotationAssertion(Annotation( "DrugCentral") "isometheptene mucate") AnnotationAssertion(Annotation( "DrugCentral") "octinum") AnnotationAssertion( "CHEBI:134765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isometheptene") SubClassOf( ) # Class: (cyclopentamine) AnnotationAssertion( "0") AnnotationAssertion( "C9H19N") AnnotationAssertion( "InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3") AnnotationAssertion( "HFXKQSZZZPGLKQ-UHFFFAOYSA-N") AnnotationAssertion( "141.254") AnnotationAssertion( "141.15175") AnnotationAssertion( "CNC(C)CC1CCCC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:102-45-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:755") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyclonarol") AnnotationAssertion(Annotation( "DrugCentral") "cyclopentadrine") AnnotationAssertion(Annotation( "DrugCentral") "cyclopentamin") AnnotationAssertion( "CHEBI:134766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentamine") SubClassOf( ) # Class: (cresatin) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3") AnnotationAssertion( "OTGAHJPFNKQGAE-UHFFFAOYSA-N") AnnotationAssertion( "150.175") AnnotationAssertion( "150.06808") AnnotationAssertion( "CC(=O)OC1=CC(C)=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:122-46-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3118") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "m-acetoxytoluene") AnnotationAssertion(Annotation( "DrugCentral") "m-cresol acetate") AnnotationAssertion(Annotation( "DrugCentral") "m-cresyl acetate") AnnotationAssertion(Annotation( "DrugCentral") "m-methylphenyl acetate") AnnotationAssertion( "CHEBI:134772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cresatin") SubClassOf( ) SubClassOf( ) # Class: (aminomethylbenzoic acid) AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO2") AnnotationAssertion( "InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)") AnnotationAssertion( "QCTBMLYLENLHLA-UHFFFAOYSA-N") AnnotationAssertion( "151.163") AnnotationAssertion( "151.06333") AnnotationAssertion( "NCC1=CC=C(C=C1)C(O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:56-91-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:22") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "4-aminomethyl-benzoic acid") AnnotationAssertion(Annotation( "DrugCentral") "4-aminomethylbenzoic acid") AnnotationAssertion(Annotation( "DrugCentral") "benzylamine-4-carboxylic acid") AnnotationAssertion(Annotation( "DrugCentral") "gumbix") AnnotationAssertion(Annotation( "DrugCentral") "p-aminomethylbenzoic acid") AnnotationAssertion(Annotation( "DrugCentral") "p-carboxybenzylamine") AnnotationAssertion(Annotation( "DrugCentral") "para-aminomethylbenzoic acid") AnnotationAssertion( "CHEBI:134774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminomethylbenzoic acid") SubClassOf( ) # Class: (tisopurine) AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4S") AnnotationAssertion( "InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)") AnnotationAssertion( "PYAOPMWCFSVFOT-UHFFFAOYSA-N") AnnotationAssertion( "152.178") AnnotationAssertion( "152.01567") AnnotationAssertion( "S=C1N=CNC=2NN=CC12") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5334-23-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2682") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thiopurinol") AnnotationAssertion( "CHEBI:134776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tisopurine") SubClassOf( ) # Class: (norfenefrine) AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO2") AnnotationAssertion( "InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2") AnnotationAssertion( "LRCXRAABFLIVAI-UHFFFAOYSA-N") AnnotationAssertion( "153.179") AnnotationAssertion( "153.07898") AnnotationAssertion( "NCC(O)C1=CC(O)=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:536-21-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1966") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DL-Norphenylephrine") AnnotationAssertion(Annotation( "DrugCentral") "metacardiol") AnnotationAssertion(Annotation( "DrugCentral") "metaoctopamine") AnnotationAssertion(Annotation( "DrugCentral") "norfenefrine HCl") AnnotationAssertion(Annotation( "DrugCentral") "norfenefrine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "normetasympathol") AnnotationAssertion(Annotation( "DrugCentral") "normetasynephrine") AnnotationAssertion(Annotation( "DrugCentral") "normezaton") AnnotationAssertion(Annotation( "DrugCentral") "norphenephrine") AnnotationAssertion(Annotation( "DrugCentral") "norphenylephrine") AnnotationAssertion( "CHEBI:134779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norfenefrine") SubClassOf( ) # Class: (propylhexedrine) AnnotationAssertion( "0") AnnotationAssertion( "C10H21N") AnnotationAssertion( "InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3") AnnotationAssertion( "JCRIVQIOJSSCQD-UHFFFAOYSA-N") AnnotationAssertion( "155.281") AnnotationAssertion( "155.16740") AnnotationAssertion( "C1CCCCC1CC(NC)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:101-40-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2305") AnnotationAssertion( "HMDB:HMDB0015659") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DL-propylhexedrine") AnnotationAssertion(Annotation( "DrugCentral") "benzedrex") AnnotationAssertion(Annotation( "DrugCentral") "hexahydrodesoxyephedrine") AnnotationAssertion(Annotation( "DrugCentral") "hydromethamphetamine") AnnotationAssertion(Annotation( "DrugCentral") "propylhexadrine") AnnotationAssertion(Annotation( "DrugCentral") "propylhexedrin") AnnotationAssertion( "CHEBI:134783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propylhexedrine") SubClassOf( ) # Class: (oxiracetam) AnnotationAssertion( "0") AnnotationAssertion( "C6H10N2O3") AnnotationAssertion( "InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)") AnnotationAssertion( "IHLAQQPQKRMGSS-UHFFFAOYSA-N") AnnotationAssertion( "158.155") AnnotationAssertion( "158.06914") AnnotationAssertion( "C1(CC(N(C1)CC(N)=O)=O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:62613-82-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2021") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "hydroxypiracetam") AnnotationAssertion(Annotation( "DrugCentral") "neuromet") AnnotationAssertion( "CHEBI:134788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxiracetam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pholedrine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3") AnnotationAssertion( "SBUQZKJEOOQSBV-UHFFFAOYSA-N") AnnotationAssertion( "165.233") AnnotationAssertion( "165.11536") AnnotationAssertion( "C(C(NC)C)C1=CC=C(C=C1)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:370-14-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3463") AnnotationAssertion( "HMDB:HMDB0060767") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Pholedrine") AnnotationAssertion(Annotation( "DrugCentral") "pholedrine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "racemic pholedrine") AnnotationAssertion( "CHEBI:134798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pholedrine") SubClassOf( ) # Class: (sobrerol) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O2") AnnotationAssertion( "InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3") AnnotationAssertion( "OMDMTHRBGUBUCO-UHFFFAOYSA-N") AnnotationAssertion( "170.249") AnnotationAssertion( "170.13068") AnnotationAssertion( "CC1=CCC(CC1O)C(C)(C)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:498-71-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2454") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6,8-Carvomenthenediol") AnnotationAssertion(Annotation( "DrugCentral") "DL-trans-sobrelol") AnnotationAssertion(Annotation( "DrugCentral") "ciclidrol") AnnotationAssertion(Annotation( "DrugCentral") "cutepin") AnnotationAssertion(Annotation( "DrugCentral") "cyclidrol") AnnotationAssertion(Annotation( "DrugCentral") "pinol hydrate") AnnotationAssertion(Annotation( "DrugCentral") "pinolhydrat") AnnotationAssertion(Annotation( "DrugCentral") "sobrepin") AnnotationAssertion( "CHEBI:134802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sobrerol") SubClassOf( ) # Class: (terpin) AnnotationAssertion( "0") AnnotationAssertion( "C10H20O2") AnnotationAssertion( "InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+") AnnotationAssertion( "RBNWAMSGVWEHFP-WAAGHKOSSA-N") AnnotationAssertion( "172.265") AnnotationAssertion( "172.14633") AnnotationAssertion( "C1[C@](CC[C@@H](C1)C(C)(C)O)(C)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:565-48-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2604") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1,4-Terpin") AnnotationAssertion(Annotation( "DrugCentral") "1,8-Terpenediol") AnnotationAssertion(Annotation( "DrugCentral") "dipenteneglycol") AnnotationAssertion(Annotation( "DrugCentral") "terpin hydrate") AnnotationAssertion(Annotation( "DrugCentral") "terpin monohydrate") AnnotationAssertion( "CHEBI:134806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpin") SubClassOf( ) # Class: (acexamic acid) AnnotationAssertion( "0") AnnotationAssertion( "C8H15NO3") AnnotationAssertion( "InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)") AnnotationAssertion( "WDSCBUNMANHPFH-UHFFFAOYSA-N") AnnotationAssertion( "173.210") AnnotationAssertion( "173.10519") AnnotationAssertion( "C(CC(O)=O)CCCNC(C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57-08-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3000") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6-(Acetylamino)hexanoic acid") AnnotationAssertion(Annotation( "DrugCentral") "6-Acetamidocaproic acid") AnnotationAssertion(Annotation( "DrugCentral") "6-Acetamidohexanoic acid") AnnotationAssertion(Annotation( "DrugCentral") "CY168E") AnnotationAssertion(Annotation( "DrugCentral") "acemin") AnnotationAssertion(Annotation( "DrugCentral") "acetaminocaproic acid") AnnotationAssertion(Annotation( "DrugCentral") "calcium acexamate") AnnotationAssertion(Annotation( "DrugCentral") "epsilon-acetamidocaproic acid") AnnotationAssertion(Annotation( "DrugCentral") "sodium acexamate") AnnotationAssertion(Annotation( "DrugCentral") "zinc acexamate") AnnotationAssertion( "CHEBI:134808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acexamic acid") SubClassOf( ) # Class: (chlorobutanol) AnnotationAssertion( "0") AnnotationAssertion( "C4H7Cl3O") AnnotationAssertion( "InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3") AnnotationAssertion( "OSASVXMJTNOKOY-UHFFFAOYSA-N") AnnotationAssertion( "177.457") AnnotationAssertion( "175.95625") AnnotationAssertion( "CC(C)(O)C(Cl)(Cl)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57-15-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3092") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acetochlorone") AnnotationAssertion(Annotation( "DrugCentral") "acetonchloroform") AnnotationAssertion(Annotation( "DrugCentral") "acetone chloroform") AnnotationAssertion(Annotation( "DrugCentral") "chlorbutanol") AnnotationAssertion(Annotation( "DrugCentral") "chlorbutol") AnnotationAssertion(Annotation( "DrugCentral") "chloreton") AnnotationAssertion(Annotation( "DrugCentral") "chloretone") AnnotationAssertion(Annotation( "DrugCentral") "trichlorobutanol") AnnotationAssertion( "CHEBI:134813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorobutanol") SubClassOf( ) # Class: (nikethamide) AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O") AnnotationAssertion( "InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3") AnnotationAssertion( "NCYVXEGFNDZQCU-UHFFFAOYSA-N") AnnotationAssertion( "178.231") AnnotationAssertion( "178.11061") AnnotationAssertion( "CCN(CC)C(=O)C1=CC=CN=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:59-26-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3383") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "anacardone") AnnotationAssertion(Annotation( "DrugCentral") "anacordone") AnnotationAssertion(Annotation( "DrugCentral") "carbamidal") AnnotationAssertion(Annotation( "DrugCentral") "niamine") AnnotationAssertion(Annotation( "DrugCentral") "nicamide") AnnotationAssertion(Annotation( "DrugCentral") "nicetamide") AnnotationAssertion(Annotation( "DrugCentral") "nicethamide") AnnotationAssertion(Annotation( "DrugCentral") "nicorine") AnnotationAssertion(Annotation( "DrugCentral") "nicotinic acid diethylamide") AnnotationAssertion(Annotation( "DrugCentral") "pyricardyl") AnnotationAssertion( "CHEBI:134814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nikethamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxyphenamine) AnnotationAssertion( "An amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator.") AnnotationAssertion( "0") AnnotationAssertion( "C11H17NO") AnnotationAssertion( "InChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3") AnnotationAssertion( "OEHAYUOVELTAPG-UHFFFAOYSA-N") AnnotationAssertion( "179.259") AnnotationAssertion( "179.13101") AnnotationAssertion( "C1=CC=C(C(=C1)CC(NC)C)OC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:93-30-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1755") AnnotationAssertion( "HMDB:HMDB0041930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16797572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18708694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7835228") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2803353") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-methoxyphenyl)-N-methylpropan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-Methoxymethamphetamine") AnnotationAssertion(Annotation( "ChEBI") "OMMA") AnnotationAssertion(Annotation( "DrugCentral") "methoxiphenadrin") AnnotationAssertion(Annotation( "DrugCentral") "methoxyphenamin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methoxyphenamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methoxyphenaminum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metoxifenamina") AnnotationAssertion( "CHEBI:134817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxyphenamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (styramate) AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)") AnnotationAssertion( "OCSOHUROTFFTFO-UHFFFAOYSA-N") AnnotationAssertion( "181.189") AnnotationAssertion( "181.07389") AnnotationAssertion( "C(COC(N)=O)(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:94-35-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2485") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-Hydroxy-2-phenylethyl carbamate") AnnotationAssertion(Annotation( "DrugCentral") "beta-Hydroxyphenethyl carbamate") AnnotationAssertion(Annotation( "DrugCentral") "sinaxar") AnnotationAssertion(Annotation( "DrugCentral") "styramat") AnnotationAssertion( "CHEBI:134820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "styramate") SubClassOf( ) # Class: (adrenalone) AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3") AnnotationAssertion( "PZMVOUYYNKPMSI-UHFFFAOYSA-N") AnnotationAssertion( "181.189") AnnotationAssertion( "181.07389") AnnotationAssertion( "C(CNC)(=O)C1=CC(O)=C(C=C1)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:99-45-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:96") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "4-Methylaminoacetopyrocatechol") AnnotationAssertion(Annotation( "DrugCentral") "adrenon") AnnotationAssertion(Annotation( "DrugCentral") "adrenone") AnnotationAssertion(Annotation( "DrugCentral") "methaminoacetocatech") AnnotationAssertion(Annotation( "DrugCentral") "stryphnon") AnnotationAssertion(Annotation( "DrugCentral") "stryphnone") AnnotationAssertion( "CHEBI:134821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenalone") SubClassOf( ) # Class: (oxilofrine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO2") AnnotationAssertion( "InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1") AnnotationAssertion( "OXFGTKPPFSCSMA-XVKPBYJWSA-N") AnnotationAssertion( "181.232") AnnotationAssertion( "181.11028") AnnotationAssertion( "C=1C=C(C=CC1[C@]([C@@](NC)(C)[H])(O)[H])O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:365-26-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3286") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxilofrine HCl") AnnotationAssertion(Annotation( "DrugCentral") "oxilofrine hydrochloride") AnnotationAssertion( "CHEBI:134822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxilofrine") SubClassOf( ) # Class: (fenproporex) AnnotationAssertion( "0") AnnotationAssertion( "C12H16N2") AnnotationAssertion( "InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3") AnnotationAssertion( "IQUFSXIQAFPIMR-UHFFFAOYSA-N") AnnotationAssertion( "188.269") AnnotationAssertion( "188.13135") AnnotationAssertion( "C(C(NCCC#N)C)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:16397-28-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1161") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyanoethylamphetamine") AnnotationAssertion(Annotation( "DrugCentral") "desobesi") AnnotationAssertion(Annotation( "DrugCentral") "fenproporex chlorhydrate") AnnotationAssertion(Annotation( "DrugCentral") "fenproporex hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "ferrproporex") AnnotationAssertion( "CHEBI:134837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenproporex") SubClassOf( ) # Class: (dihydralazine) AnnotationAssertion( "0") AnnotationAssertion( "C8H10N6") AnnotationAssertion( "InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)") AnnotationAssertion( "VQKLRVZQQYVIJW-UHFFFAOYSA-N") AnnotationAssertion( "190.206") AnnotationAssertion( "190.09669") AnnotationAssertion( "N(\\N)=C\\1/C2=C(/C(/NN1)=N/N)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:484-23-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:884") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dihydralazin") AnnotationAssertion(Annotation( "DrugCentral") "dihydralazine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "dihydrallazine") AnnotationAssertion(Annotation( "DrugCentral") "dihydrazinophthalazine") AnnotationAssertion(Annotation( "DrugCentral") "hypopresol") AnnotationAssertion(Annotation( "DrugCentral") "nepresol") AnnotationAssertion(Annotation( "DrugCentral") "nepresolin") AnnotationAssertion(Annotation( "DrugCentral") "nepressol") AnnotationAssertion(Annotation( "DrugCentral") "ophthazin") AnnotationAssertion(Annotation( "DrugCentral") "tonolysin") AnnotationAssertion( "CHEBI:134841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydralazine") SubClassOf( ) # Class: (idrocilamide) AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO2") AnnotationAssertion( "InChI=1S/C11H13NO2/c13-9-8-12-11(14)7-6-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,12,14)") AnnotationAssertion( "OSCTXCOERRNGLW-UHFFFAOYSA-N") AnnotationAssertion( "191.227") AnnotationAssertion( "191.09463") AnnotationAssertion( "C(=CC(NCCO)=O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6961-46-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1418") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "brolitene") AnnotationAssertion(Annotation( "DrugCentral") "srilane") AnnotationAssertion( "CHEBI:134842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "idrocilamide") SubClassOf( ) SubClassOf( ) # Class: (bismuth camphocarbonate) AnnotationAssertion( "0") AnnotationAssertion( "C33H46Bi2O11") AnnotationAssertion( "InChI=1S/3C11H16O3.2Bi.H2O.O/c3*1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14;;;;/h3*6-7H,4-5H2,1-3H3,(H,13,14);;;1H2;/q;;;2*+2;;/p-4/t3*6-,7+,11+;;;;/m111..../s1") AnnotationAssertion( "RFUOEEHKHNHYHG-KKIOWIMLSA-J") AnnotationAssertion( "1036.674") AnnotationAssertion( "1036.26481") AnnotationAssertion( "C(O[Bi](O)O[Bi](OC(=O)[C@H]1[C@@H]2C(C)(C)[C@](CC2)(C)C1=O)OC(=O)[C@H]3[C@@H]4C(C)(C)[C@](CC4)(C)C3=O)(=O)[C@H]5[C@@H]6C(C)(C)[C@](CC6)(C)C5=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:18530-30-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3061") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "angimuth") AnnotationAssertion(Annotation( "DrugCentral") "bismutal") AnnotationAssertion(Annotation( "DrugCentral") "bismuth camphocarboxylate") AnnotationAssertion(Annotation( "DrugCentral") "camphobismol") AnnotationAssertion(Annotation( "DrugCentral") "d-Camphocarboxylic acid basic bismuth salt") AnnotationAssertion( "CHEBI:134855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth camphocarbonate") SubClassOf( ) # Class: (ethylnorepinephrine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO3") AnnotationAssertion( "InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3") AnnotationAssertion( "LENNRXOJHWNHSD-UHFFFAOYSA-N") AnnotationAssertion( "197.231") AnnotationAssertion( "197.10519") AnnotationAssertion( "C(C(CC)N)(O)C1=CC(O)=C(C=C1)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:536-24-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3208") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Ethylnorepinephrine") AnnotationAssertion(Annotation( "DrugCentral") "butanefrine") AnnotationAssertion(Annotation( "DrugCentral") "butanephrin") AnnotationAssertion(Annotation( "DrugCentral") "butanephrine") AnnotationAssertion(Annotation( "DrugCentral") "ethylarterenol") AnnotationAssertion(Annotation( "DrugCentral") "ethylnoradrenaline") AnnotationAssertion(Annotation( "DrugCentral") "ethylnoradrenaline HCl") AnnotationAssertion(Annotation( "DrugCentral") "ethylnoradrenaline hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "ethylnorepinephrine HCl") AnnotationAssertion(Annotation( "DrugCentral") "ethylnorepinephrine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "ethylnorsprarenin") AnnotationAssertion(Annotation( "DrugCentral") "ethylnorsuprarenin") AnnotationAssertion( "CHEBI:134857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylnorepinephrine") SubClassOf( ) # Class: (beclamide) AnnotationAssertion( "0") AnnotationAssertion( "C10H12ClNO") AnnotationAssertion( "InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)") AnnotationAssertion( "JPYQFYIEOUVJDU-UHFFFAOYSA-N") AnnotationAssertion( "197.662") AnnotationAssertion( "197.06074") AnnotationAssertion( "C(NC(CCCl)=O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:501-68-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:291") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "beclamid") AnnotationAssertion(Annotation( "DrugCentral") "beklamid") AnnotationAssertion(Annotation( "DrugCentral") "chloracon") AnnotationAssertion(Annotation( "DrugCentral") "chlorakon") AnnotationAssertion(Annotation( "DrugCentral") "chloroethylphenamide") AnnotationAssertion(Annotation( "DrugCentral") "neuracen") AnnotationAssertion(Annotation( "DrugCentral") "nidrane") AnnotationAssertion(Annotation( "DrugCentral") "nydran") AnnotationAssertion(Annotation( "DrugCentral") "nydrane") AnnotationAssertion( "CHEBI:134859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beclamide") SubClassOf( ) # Class: (indanazoline) AnnotationAssertion( "0") AnnotationAssertion( "C12H15N3") AnnotationAssertion( "InChI=1S/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)") AnnotationAssertion( "KUCWWEPJRBANHL-UHFFFAOYSA-N") AnnotationAssertion( "201.268") AnnotationAssertion( "201.12660") AnnotationAssertion( "N(C=1C2=C(C=CC1)CCC2)C3=NCCN3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:40507-78-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3298") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "farial") AnnotationAssertion(Annotation( "DrugCentral") "indanazoline HCl") AnnotationAssertion(Annotation( "DrugCentral") "indanazoline hydrochloride") AnnotationAssertion( "CHEBI:134863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indanazoline") SubClassOf( ) # Class: (fenozolone) AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)") AnnotationAssertion( "RXOIEVSUURELPG-UHFFFAOYSA-N") AnnotationAssertion( "204.226") AnnotationAssertion( "204.08988") AnnotationAssertion( "O=C1C(OC(=N1)NCC)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15302-16-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1157") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "LD 3394") AnnotationAssertion(Annotation( "DrugCentral") "LD-3394") AnnotationAssertion(Annotation( "DrugCentral") "phenozolone") AnnotationAssertion( "CHEBI:134865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenozolone") SubClassOf( ) # Class: (telmesteine) AnnotationAssertion( "0") AnnotationAssertion( "C7H11NO4S") AnnotationAssertion( "InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1") AnnotationAssertion( "XBJWOGLKABXFJE-YFKPBYRVSA-N") AnnotationAssertion( "205.233") AnnotationAssertion( "205.04088") AnnotationAssertion( "C(OCC)(=O)N1[C@H](C(O)=O)CSC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:122946-43-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2582") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "muconorm") AnnotationAssertion(Annotation( "DrugCentral") "reolase") AnnotationAssertion(Annotation( "DrugCentral") "telmestein") AnnotationAssertion( "CHEBI:134866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telmesteine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (toloxatone) AnnotationAssertion( "A racemate consisting of equimolar amounts of (R)- and (S)-toloxatone. It is a reversible monoamine oxidase A inhibitor and antidepressant.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO3") AnnotationAssertion( "207.229") AnnotationAssertion( "207.08954") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29218-27-7") AnnotationAssertion( "DrugBank:DB09245") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2702") AnnotationAssertion( "KEGG:D02559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10371410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1221563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12659549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1352813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1424410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1546124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1546145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1705137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1843597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2353326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2365178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2768411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29844717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32935716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3634492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3810545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:409416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:41906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:494659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:551645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6520180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6633672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7200786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7884022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8094790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8436164") AnnotationAssertion( "Patent:US4699782") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:527506") AnnotationAssertion( "Wikipedia:Toloxatone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5RS)-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") AnnotationAssertion(Annotation( "ChEBI") "(RS)-toloxatone") AnnotationAssertion(Annotation( "ChemIDplus") "Delalande 69276") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Humoryl") AnnotationAssertion(Annotation( "ChEBI") "MD 69276") AnnotationAssertion(Annotation( "ChEBI") "MD-69276") AnnotationAssertion(Annotation( "ChEBI") "MD69276") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Perenum") AnnotationAssertion(Annotation( "ChEBI") "rac-5-(hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "rac-5-hydroxymethyl-3-(m-tolyl)-2-oxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "rac-toloxatone") AnnotationAssertion(Annotation( "ChEBI") "racemic toloxatone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "toloxatona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "toloxatone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "toloxatonum") AnnotationAssertion( "CHEBI:134870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toloxatone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allobarbital) AnnotationAssertion( "0") AnnotationAssertion( "C10H12N2O3") AnnotationAssertion( "InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)") AnnotationAssertion( "FDQGNLOWMMVRQL-UHFFFAOYSA-N") AnnotationAssertion( "208.214") AnnotationAssertion( "208.08479") AnnotationAssertion( "C(C=C)C1(CC=C)C(=O)NC(NC1=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52-43-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:122") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "allobarbitone") AnnotationAssertion(Annotation( "DrugCentral") "allylbarbitural") AnnotationAssertion(Annotation( "DrugCentral") "barbidal") AnnotationAssertion(Annotation( "DrugCentral") "diallylbarbital") AnnotationAssertion(Annotation( "DrugCentral") "diallylbarbituric acid") AnnotationAssertion( "CHEBI:134875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allobarbital") SubClassOf( ) # Class: (mefenorex) AnnotationAssertion( "0") AnnotationAssertion( "C12H18ClN") AnnotationAssertion( "InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3") AnnotationAssertion( "XXVROGAVTTXONC-UHFFFAOYSA-N") AnnotationAssertion( "211.731") AnnotationAssertion( "211.11278") AnnotationAssertion( "C(C(NCCCCl)C)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17243-57-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1664") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chloropropylamphetamine") AnnotationAssertion(Annotation( "DrugCentral") "mefenorex HCl") AnnotationAssertion(Annotation( "DrugCentral") "mefenorex hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "rondimen") AnnotationAssertion( "CHEBI:134883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mefenorex") SubClassOf( ) # Class: (butobarbital) AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O3") AnnotationAssertion( "InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)") AnnotationAssertion( "STDBAQMTJLUMFW-UHFFFAOYSA-N") AnnotationAssertion( "212.246") AnnotationAssertion( "212.11609") AnnotationAssertion( "C(CCC)C1(CC)C(=O)NC(NC1=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-28-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:449") AnnotationAssertion( "HMDB:HMDB0015442") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butethal") AnnotationAssertion(Annotation( "DrugCentral") "butobarbitone") AnnotationAssertion(Annotation( "DrugCentral") "butobarbitural") AnnotationAssertion(Annotation( "DrugCentral") "hyperbutal") AnnotationAssertion( "CHEBI:134884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butobarbital") SubClassOf( ) # Class: (naftazone) AnnotationAssertion( "0") AnnotationAssertion( "C11H9N3O2") AnnotationAssertion( "InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6H,(H3,12,14,16)/b13-9+") AnnotationAssertion( "TZGBBMBARSFJBG-UKTHLTGXSA-N") AnnotationAssertion( "215.208") AnnotationAssertion( "215.06948") AnnotationAssertion( "O=C/1C=2C(C=C\\C1=N/NC(N)=O)=CC=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15687-37-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1871") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "naftazon") AnnotationAssertion(Annotation( "DrugCentral") "naphthaquinone 2-semicarbazone") AnnotationAssertion( "CHEBI:134890") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naftazone") SubClassOf( ) # Class: (sulfacarbamide) AnnotationAssertion( "0") AnnotationAssertion( "C7H9N3O3S") AnnotationAssertion( "InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)") AnnotationAssertion( "WVAKABMNNSMCDK-UHFFFAOYSA-N") AnnotationAssertion( "215.231") AnnotationAssertion( "215.03646") AnnotationAssertion( "S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:547-44-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2496") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "sulfanilcarbamid") AnnotationAssertion(Annotation( "DrugCentral") "sulfanilylurea") AnnotationAssertion(Annotation( "DrugCentral") "sulfaurea") AnnotationAssertion(Annotation( "DrugCentral") "sulphacarbamide") AnnotationAssertion(Annotation( "DrugCentral") "sulphaurea") AnnotationAssertion(Annotation( "DrugCentral") "urosulfan") AnnotationAssertion(Annotation( "DrugCentral") "urosulfane") AnnotationAssertion( "CHEBI:134891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfacarbamide") SubClassOf( ) SubClassOf( ) # Class: (tramazoline) AnnotationAssertion( "0") AnnotationAssertion( "C13H17N3") AnnotationAssertion( "InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)") AnnotationAssertion( "QQJLHRRUATVHED-UHFFFAOYSA-N") AnnotationAssertion( "215.295") AnnotationAssertion( "215.14225") AnnotationAssertion( "N(C1=C2C(=CC=C1)CCCC2)C3=NCCN3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1082-57-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3620") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "rhinol") AnnotationAssertion(Annotation( "DrugCentral") "tramazoline HCl") AnnotationAssertion(Annotation( "DrugCentral") "tramazoline hydrochloride") AnnotationAssertion( "CHEBI:134893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tramazoline") SubClassOf( ) # Class: (prolintane) AnnotationAssertion( "0") AnnotationAssertion( "C15H23N") AnnotationAssertion( "InChI=1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3") AnnotationAssertion( "OJCPSBCUMRIPFL-UHFFFAOYSA-N") AnnotationAssertion( "217.350") AnnotationAssertion( "217.18305") AnnotationAssertion( "C(CC1=CC=CC=C1)(CCC)N2CCCC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:493-92-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2283") AnnotationAssertion( "HMDB:HMDB0041998") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "phenylpyrrolidinopentane") AnnotationAssertion(Annotation( "DrugCentral") "prolintan") AnnotationAssertion(Annotation( "DrugCentral") "prolintane HCl") AnnotationAssertion(Annotation( "DrugCentral") "prolintane hydrochloride") AnnotationAssertion( "CHEBI:134898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prolintane") SubClassOf( ) # Class: (benzylthiouracil) AnnotationAssertion( "0") AnnotationAssertion( "C11H10N2OS") AnnotationAssertion( "InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)") AnnotationAssertion( "PNXBXCRWXNESOV-UHFFFAOYSA-N") AnnotationAssertion( "218.276") AnnotationAssertion( "218.05138") AnnotationAssertion( "C(C1=CC(=O)NC(N1)=S)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6336-50-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:339") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6-Benzyl-2-thiouracil") AnnotationAssertion(Annotation( "DrugCentral") "basdene") AnnotationAssertion(Annotation( "DrugCentral") "bentiuracil") AnnotationAssertion( "CHEBI:134902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylthiouracil") SubClassOf( ) # Class: (fenoxazoline) AnnotationAssertion( "0") AnnotationAssertion( "C13H18N2O") AnnotationAssertion( "InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)") AnnotationAssertion( "GFYSWQDCHLWRMQ-UHFFFAOYSA-N") AnnotationAssertion( "218.295") AnnotationAssertion( "218.14191") AnnotationAssertion( "O(CC1=NCCN1)C2=C(C(C)C)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4846-91-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3225") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nebulicina") AnnotationAssertion(Annotation( "DrugCentral") "phenoxazoline") AnnotationAssertion( "CHEBI:134903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoxazoline") SubClassOf( ) # Class: (cicloxilic acid) AnnotationAssertion( "A racemate comprising equal amounts of (1R,2S)- and (1S,2R)-cicloxilic acid. It is a choleretic agent that has antilithogenic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O3") AnnotationAssertion( "220.268") AnnotationAssertion( "220.10994") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57808-63-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:367682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3703340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:378512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:380876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:41738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:554041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6360773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6475902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6627972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6891234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6998639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7247747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:744226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:748062") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(1S,2R)-2-hydroxy-2-phenylcyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Plecton") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide cicloxilique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido cicloxilico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum cicloxilicum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cicloxilic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-2-hydroxy-2-phenyl-cyclohexanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cycloxilic acid") AnnotationAssertion(Annotation( "ChEBI") "rac-(1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "rac-cicloxilic acid") AnnotationAssertion(Annotation( "ChEBI") "racemic cicloxilic acid") AnnotationAssertion( "CHEBI:134906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cicloxilic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lidamidine) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N4O") AnnotationAssertion( "InChI=1S/C11H16N4O/c1-7-5-4-6-8(2)9(7)14-11(16)15-10(12)13-3/h4-6H,1-3H3,(H4,12,13,14,15,16)") AnnotationAssertion( "RRHJHSBDJDZUGL-UHFFFAOYSA-N") AnnotationAssertion( "220.271") AnnotationAssertion( "220.13241") AnnotationAssertion( "N(C(NC(NC)=N)=O)C1=C(C)C=CC=C1C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:66871-56-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1578") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "WHR-1142A") AnnotationAssertion(Annotation( "DrugCentral") "lidamidine HCl") AnnotationAssertion(Annotation( "DrugCentral") "lidamidine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "lidamidine monohydrochloride") AnnotationAssertion( "CHEBI:134907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lidamidine") SubClassOf( ) # Class: (butibufen) AnnotationAssertion( "0") AnnotationAssertion( "C14H20O2") AnnotationAssertion( "InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)") AnnotationAssertion( "UULSXYSSHHRCQK-UHFFFAOYSA-N") AnnotationAssertion( "220.308") AnnotationAssertion( "220.14633") AnnotationAssertion( "C(C(O)=O)(CC)C1=CC=C(C=C1)CC(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:55837-18-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:447") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butibufen sodium") AnnotationAssertion( "CHEBI:134908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butibufen") SubClassOf( ) # Class: (dimecrotic acid) AnnotationAssertion( "0") AnnotationAssertion( "C12H14O4") AnnotationAssertion( "InChI=1S/C12H14O4/c1-8(6-12(13)14)10-5-4-9(15-2)7-11(10)16-3/h4-7H,1-3H3,(H,13,14)/b8-6+") AnnotationAssertion( "VNLOISSPTMDCIF-SOFGYWHQSA-N") AnnotationAssertion( "222.238") AnnotationAssertion( "222.08921") AnnotationAssertion( "C(=C\\C(O)=O)(\\C)/C1=C(OC)C=C(C=C1)OC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7706-67-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:898") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2,4-Dimethoxy-beta-methylcinnamic acid") AnnotationAssertion( "CHEBI:134913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimecrotic acid") SubClassOf( ) # Class: (rimiterol) AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO3") AnnotationAssertion( "InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2") AnnotationAssertion( "IYMMESGOJVNCKV-UHFFFAOYSA-N") AnnotationAssertion( "223.269") AnnotationAssertion( "223.12084") AnnotationAssertion( "OC(C1CCCCN1)C2=CC(O)=C(O)C=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:32953-89-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2385") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "rimiterol hydrobromide") AnnotationAssertion(Annotation( "DrugCentral") "rimoterol") AnnotationAssertion( "CHEBI:134917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rimiterol") SubClassOf( ) # Class: (vinbarbital) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O3") AnnotationAssertion( "InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "RAFOHKSPUDGZPR-UHFFFAOYSA-N") AnnotationAssertion( "224.257") AnnotationAssertion( "224.11609") AnnotationAssertion( "CCC=C(C)C1(CC)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:125-42-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3849") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butenemal") AnnotationAssertion( "CHEBI:134919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinbarbital") SubClassOf( ) # Class: (vinylbital) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O3") AnnotationAssertion( "InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "KGKJZEKQJQQOTD-UHFFFAOYSA-N") AnnotationAssertion( "224.257") AnnotationAssertion( "224.11609") AnnotationAssertion( "C(CCC)(C)C1(C=C)C(=O)NC(NC1=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2430-49-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2829") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butylvinal") AnnotationAssertion(Annotation( "DrugCentral") "butyvinal") AnnotationAssertion(Annotation( "DrugCentral") "bykonox") AnnotationAssertion(Annotation( "DrugCentral") "vinylbarbital") AnnotationAssertion(Annotation( "DrugCentral") "vinylbarbitone") AnnotationAssertion(Annotation( "DrugCentral") "vinylbitalum") AnnotationAssertion(Annotation( "DrugCentral") "vinylbitone") AnnotationAssertion( "CHEBI:134922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinylbital") SubClassOf( ) # Class: (talbutal) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O3") AnnotationAssertion( "InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "BJVVMKUXKQHWJK-UHFFFAOYSA-N") AnnotationAssertion( "224.257") AnnotationAssertion( "224.11609") AnnotationAssertion( "C(CC)(C)C1(CC=C)C(=O)NC(NC1=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:115-44-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2556") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "5-Allyl-5-(1-methylpropyl) barbituric acid") AnnotationAssertion(Annotation( "DrugCentral") "5-Allyl-5-sec-butylbarbituric acid") AnnotationAssertion(Annotation( "DrugCentral") "lotusate") AnnotationAssertion(Annotation( "DrugCentral") "profundol") AnnotationAssertion( "CHEBI:134923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "talbutal") SubClassOf( ) # Class: (febuprol) AnnotationAssertion( "0") AnnotationAssertion( "C13H20O3") AnnotationAssertion( "InChI=1S/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3") AnnotationAssertion( "WBLXZPHICYCDGN-UHFFFAOYSA-N") AnnotationAssertion( "224.297") AnnotationAssertion( "224.14124") AnnotationAssertion( "O(CC(COCCCC)O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3102-00-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1136") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "valbil") AnnotationAssertion(Annotation( "DrugCentral") "valbilan") AnnotationAssertion( "CHEBI:134924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "febuprol") SubClassOf( ) # Class: (drometrizole) AnnotationAssertion( "0") AnnotationAssertion( "C13H11N3O") AnnotationAssertion( "InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3") AnnotationAssertion( "MCPKSFINULVDNX-UHFFFAOYSA-N") AnnotationAssertion( "225.246") AnnotationAssertion( "225.09021") AnnotationAssertion( "OC1=C(N2N=C3C(=N2)C=CC=C3)C=C(C=C1)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2440-22-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3166") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:134926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drometrizole") SubClassOf( ) # Class: (proxibarbal) AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O4") AnnotationAssertion( "InChI=1S/C10H14N2O4/c1-3-4-10(5-6(2)13)7(14)11-9(16)12-8(10)15/h3,6,13H,1,4-5H2,2H3,(H2,11,12,14,15,16)") AnnotationAssertion( "VNLMRPAWAMPLNZ-UHFFFAOYSA-N") AnnotationAssertion( "226.230") AnnotationAssertion( "226.09536") AnnotationAssertion( "C(C(C)O)C1(CC=C)C(=O)NC(NC1=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2537-29-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2322") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "centralgol") AnnotationAssertion(Annotation( "DrugCentral") "hydroxydial") AnnotationAssertion(Annotation( "DrugCentral") "ipronal") AnnotationAssertion(Annotation( "DrugCentral") "proxibarbital") AnnotationAssertion( "CHEBI:134928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proxibarbal") SubClassOf( ) # Class: (nimorazole) AnnotationAssertion( "0") AnnotationAssertion( "C9H14N4O3") AnnotationAssertion( "InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2") AnnotationAssertion( "MDJFHRLTPRPZLY-UHFFFAOYSA-N") AnnotationAssertion( "226.233") AnnotationAssertion( "226.10659") AnnotationAssertion( "C(CN1CCOCC1)N2C([N+](=O)[O-])=CN=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6506-37-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1938") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "naxofem") AnnotationAssertion(Annotation( "DrugCentral") "naxogin") AnnotationAssertion(Annotation( "DrugCentral") "nimorazol") AnnotationAssertion(Annotation( "DrugCentral") "nitrimidazine") AnnotationAssertion(Annotation( "DrugCentral") "nulogyl") AnnotationAssertion( "CHEBI:134929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nimorazole") SubClassOf( ) SubClassOf( ) # Class: (cyprodenate) AnnotationAssertion( "0") AnnotationAssertion( "C13H25NO2") AnnotationAssertion( "InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3") AnnotationAssertion( "MPOYJPINNSIHAK-UHFFFAOYSA-N") AnnotationAssertion( "227.344") AnnotationAssertion( "227.18853") AnnotationAssertion( "C(CC(OCCN(C)C)=O)C1CCCCC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15585-86-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:764") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "actebral") AnnotationAssertion(Annotation( "DrugCentral") "cyprodemanol") AnnotationAssertion( "CHEBI:134934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyprodenate") SubClassOf( ) # Class: (pemirolast) AnnotationAssertion( "0") AnnotationAssertion( "C10H8N6O") AnnotationAssertion( "InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)") AnnotationAssertion( "HIANJWSAHKJQTH-UHFFFAOYSA-N") AnnotationAssertion( "228.211") AnnotationAssertion( "228.07596") AnnotationAssertion( "O=C1N2C(C(C)=CC=C2)=NC=C1C=3NN=NN3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:69372-19-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2074") AnnotationAssertion( "HMDB:HMDB0015023") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "alamast") AnnotationAssertion(Annotation( "DrugCentral") "alegysal") AnnotationAssertion(Annotation( "DrugCentral") "pemirolast potassium") AnnotationAssertion(Annotation( "DrugCentral") "potassium pemirolast") AnnotationAssertion( "CHEBI:134936") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pemirolast") SubClassOf( ) # Class: (cyclobarbital) AnnotationAssertion( "0") AnnotationAssertion( "C12H16N2O3") AnnotationAssertion( "InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)") AnnotationAssertion( "WTYGAUXICFETTC-UHFFFAOYSA-N") AnnotationAssertion( "236.268") AnnotationAssertion( "236.11609") AnnotationAssertion( "C(C)C1(C(=O)NC(NC1=O)=O)C=2CCCCC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52-31-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:750") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyclobarbitone") AnnotationAssertion(Annotation( "DrugCentral") "cyclohexal") AnnotationAssertion(Annotation( "DrugCentral") "ethylhexabital") AnnotationAssertion(Annotation( "DrugCentral") "tetrahydrophenobarbital") AnnotationAssertion( "CHEBI:134957") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobarbital") SubClassOf( ) # Class: (carbromal) AnnotationAssertion( "0") AnnotationAssertion( "C7H13BrN2O2") AnnotationAssertion( "InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)") AnnotationAssertion( "OPNPQXLQERQBBV-UHFFFAOYSA-N") AnnotationAssertion( "237.094") AnnotationAssertion( "236.01604") AnnotationAssertion( "C(C(NC(N)=O)=O)(CC)(CC)Br") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-65-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:504") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bromacetocarbamide") AnnotationAssertion(Annotation( "DrugCentral") "bromadal") AnnotationAssertion(Annotation( "DrugCentral") "bromdiethylacetylurea") AnnotationAssertion(Annotation( "DrugCentral") "bromodiethylacetylcarbamide") AnnotationAssertion( "CHEBI:134961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbromal") SubClassOf( ) # Class: (tilbroquinol) AnnotationAssertion( "0") AnnotationAssertion( "C10H8BrNO") AnnotationAssertion( "InChI=1S/C10H8BrNO/c1-6-5-8(11)10(13)9-7(6)3-2-4-12-9/h2-5,13H,1H3") AnnotationAssertion( "JMOVFFLYGIQXMM-UHFFFAOYSA-N") AnnotationAssertion( "238.081") AnnotationAssertion( "236.97893") AnnotationAssertion( "OC1=C2C(=C(C=C1Br)C)C=CC=N2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7175-09-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2662") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "5-Methyl-7-bromo-8-hydroxyquinoline") AnnotationAssertion( "CHEBI:134965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tilbroquinol") SubClassOf( ) SubClassOf( ) # Class: (rufinamide) AnnotationAssertion( "0") AnnotationAssertion( "C10H8F2N4O") AnnotationAssertion( "InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)") AnnotationAssertion( "POGQSBRIGCQNEG-UHFFFAOYSA-N") AnnotationAssertion( "238.194") AnnotationAssertion( "238.06662") AnnotationAssertion( "C1=CC=C(C(=C1F)CN2C=C(N=N2)C(=O)N)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:106308-44-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3534") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CGP 33101") AnnotationAssertion(Annotation( "DrugCentral") "CGP-33101") AnnotationAssertion(Annotation( "DrugCentral") "banzel") AnnotationAssertion(Annotation( "DrugCentral") "inovelon") AnnotationAssertion( "CHEBI:134966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rufinamide") SubClassOf( ) SubClassOf( ) # Class: (cinametic acid) AnnotationAssertion( "0") AnnotationAssertion( "C12H14O5") AnnotationAssertion( "InChI=1S/C12H14O5/c1-16-11-8-9(3-5-12(14)15)2-4-10(11)17-7-6-13/h2-5,8,13H,6-7H2,1H3,(H,14,15)/b5-3+") AnnotationAssertion( "YNUMZJCKFQVSRH-HWKANZROSA-N") AnnotationAssertion( "238.237") AnnotationAssertion( "238.08412") AnnotationAssertion( "O(C)C1=C(OCCO)C=CC(=C1)/C=C/C(O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:35703-32-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:649") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "transoddi") AnnotationAssertion( "CHEBI:134967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinametic acid") SubClassOf( ) # Class: (flosequinan) AnnotationAssertion( "0") AnnotationAssertion( "C11H10FNO2S") AnnotationAssertion( "InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3") AnnotationAssertion( "UYGONJYYUKVHDD-UHFFFAOYSA-N") AnnotationAssertion( "239.268") AnnotationAssertion( "239.04163") AnnotationAssertion( "O=C1C=2C(N(C=C1S(C)=O)C)=CC(=CC2)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:76568-02-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1182") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flosequinon") AnnotationAssertion(Annotation( "DrugCentral") "manoplax") AnnotationAssertion( "CHEBI:134972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flosequinan") SubClassOf( ) # Class: (fluindione) AnnotationAssertion( "0") AnnotationAssertion( "C15H9FO2") AnnotationAssertion( "InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H") AnnotationAssertion( "NASXCEITKQITLD-UHFFFAOYSA-N") AnnotationAssertion( "240.230") AnnotationAssertion( "240.05866") AnnotationAssertion( "O=C1C(C(C2=C1C=CC=C2)=O)C3=CC=C(C=C3)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:957-56-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1194") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "previscan") AnnotationAssertion( "CHEBI:134975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluindione") SubClassOf( ) SubClassOf( ) # Class: (frovatriptan) AnnotationAssertion( "0") AnnotationAssertion( "C14H17N3O") AnnotationAssertion( "InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1") AnnotationAssertion( "XPSQPHWEGNHMSK-SECBINFHSA-N") AnnotationAssertion( "243.305") AnnotationAssertion( "243.13716") AnnotationAssertion( "C(N)(=O)C=1C=C2C3=C(NC2=CC1)CC[C@H](C3)NC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:158747-02-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1251") AnnotationAssertion( "HMDB:HMDB0015133") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(R)-Frovatriptan") AnnotationAssertion(Annotation( "DrugCentral") "SB 209509") AnnotationAssertion(Annotation( "DrugCentral") "VML251") AnnotationAssertion(Annotation( "DrugCentral") "frovatriptan succinate") AnnotationAssertion(Annotation( "DrugCentral") "frovatriptan succinate hydrate") AnnotationAssertion( "CHEBI:134991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "frovatriptan") SubClassOf( ) # Class: (mesulfen) AnnotationAssertion( "0") AnnotationAssertion( "C14H12S2") AnnotationAssertion( "InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3") AnnotationAssertion( "AHXDSVSZEZHDLV-UHFFFAOYSA-N") AnnotationAssertion( "244.378") AnnotationAssertion( "244.03804") AnnotationAssertion( "CC1=CC2=C(C=C1)SC=3C(S2)=CC=C(C3)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:135-58-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3343") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "mesulphen") AnnotationAssertion(Annotation( "DrugCentral") "neosulfine") AnnotationAssertion(Annotation( "DrugCentral") "thianthol") AnnotationAssertion(Annotation( "DrugCentral") "thianthrol") AnnotationAssertion( "CHEBI:134995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesulfen") SubClassOf( ) # Class: (isoaminile) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2") AnnotationAssertion( "InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3") AnnotationAssertion( "WFLSCFISQHLEED-UHFFFAOYSA-N") AnnotationAssertion( "244.376") AnnotationAssertion( "244.19395") AnnotationAssertion( "C(C(C)C)(C1=CC=CC=C1)(CC(N(C)C)C)C#N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-51-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1487") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aprecon") AnnotationAssertion(Annotation( "DrugCentral") "dimyril") AnnotationAssertion(Annotation( "DrugCentral") "isoaminil") AnnotationAssertion(Annotation( "DrugCentral") "isoaminile citrate") AnnotationAssertion(Annotation( "DrugCentral") "peracon") AnnotationAssertion( "CHEBI:134996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoaminile") SubClassOf( ) # Class: (milnacipran) AnnotationAssertion( "0") AnnotationAssertion( "C15H22N2O") AnnotationAssertion( "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3") AnnotationAssertion( "GJJFMKBJSRMPLA-UHFFFAOYSA-N") AnnotationAssertion( "246.349") AnnotationAssertion( "246.17321") AnnotationAssertion( "C1=CC=CC=C1C2(C(N(CC)CC)=O)CC2CN") AnnotationAssertion(Annotation( "DrugCentral") "CAS:92623-85-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1808") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Milnacipran") AnnotationAssertion(Annotation( "DrugCentral") "midalcipran") AnnotationAssertion(Annotation( "DrugCentral") "milnacipran HCl") AnnotationAssertion(Annotation( "DrugCentral") "milnacipran hydrochloride") AnnotationAssertion( "CHEBI:135005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "milnacipran") SubClassOf( ) # Class: (enoximone) AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2O2S") AnnotationAssertion( "InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)") AnnotationAssertion( "ZJKNESGOIKRXQY-UHFFFAOYSA-N") AnnotationAssertion( "248.302") AnnotationAssertion( "248.06195") AnnotationAssertion( "C(=O)(C1=C(C)NC(N1)=O)C2=CC=C(C=C2)SC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77671-31-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1014") AnnotationAssertion( "HMDB:HMDB0015599") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenoximone") AnnotationAssertion( "CHEBI:135010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enoximone") SubClassOf( ) # Class: (erdosteine) AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO4S2") AnnotationAssertion( "InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)") AnnotationAssertion( "QGFORSXNKQLDNO-UHFFFAOYSA-N") AnnotationAssertion( "249.310") AnnotationAssertion( "249.01295") AnnotationAssertion( "N(C(CSCC(O)=O)=O)C1C(=O)SCC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:84611-23-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1041") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dithiosteine") AnnotationAssertion( "CHEBI:135014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erdosteine") SubClassOf( ) # Class: (amfetaminil) AnnotationAssertion( "0") AnnotationAssertion( "C17H18N2") AnnotationAssertion( "InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3") AnnotationAssertion( "NFHVTCJKAHYEQN-UHFFFAOYSA-N") AnnotationAssertion( "250.339") AnnotationAssertion( "250.14700") AnnotationAssertion( "C(NC(CC1=CC=CC=C1)C)(C#N)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17590-01-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:196") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amphetaminil") AnnotationAssertion(Annotation( "DrugCentral") "aponeuron") AnnotationAssertion(Annotation( "DrugCentral") "dl-Amphetaminil") AnnotationAssertion( "CHEBI:135022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amfetaminil") SubClassOf( ) # Class: (alibendol) AnnotationAssertion( "0") AnnotationAssertion( "C13H17NO4") AnnotationAssertion( "InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)") AnnotationAssertion( "UMJHTFHIQDEGKB-UHFFFAOYSA-N") AnnotationAssertion( "251.279") AnnotationAssertion( "251.11576") AnnotationAssertion( "C(NCCO)(=O)C1=C(O)C(OC)=CC(=C1)CC=C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:26750-81-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:117") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cebera") AnnotationAssertion( "CHEBI:135023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alibendol") SubClassOf( ) # Class: (ethacridine) AnnotationAssertion( "0") AnnotationAssertion( "C15H15N3O") AnnotationAssertion( "InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)") AnnotationAssertion( "CIKWKGFPFXJVGW-UHFFFAOYSA-N") AnnotationAssertion( "253.300") AnnotationAssertion( "253.12151") AnnotationAssertion( "NC1=C2C(=NC=3C1=CC=C(C3)N)C=CC(=C2)OCC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:442-16-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3194") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "etakridin") AnnotationAssertion(Annotation( "DrugCentral") "ethacridine lactate") AnnotationAssertion( "CHEBI:135032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethacridine") SubClassOf( ) # Class: (tenonitrozole) AnnotationAssertion( "0") AnnotationAssertion( "C8H5N3O3S2") AnnotationAssertion( "InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)") AnnotationAssertion( "ZLOXYEZYWCTXHU-UHFFFAOYSA-N") AnnotationAssertion( "255.276") AnnotationAssertion( "254.97723") AnnotationAssertion( "N(C(=O)C1=CC=CS1)C=2SC(=CN2)[N+]([O-])=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3810-35-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2594") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "atrican") AnnotationAssertion(Annotation( "DrugCentral") "tenonitrozol") AnnotationAssertion(Annotation( "DrugCentral") "thenitrazole") AnnotationAssertion(Annotation( "DrugCentral") "thenitrazolum") AnnotationAssertion( "CHEBI:135042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenonitrozole") SubClassOf( ) SubClassOf( ) # Class: (phenyltoloxamine) AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO") AnnotationAssertion( "InChI=1S/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3") AnnotationAssertion( "IZRPKIZLIFYYKR-UHFFFAOYSA-N") AnnotationAssertion( "255.355") AnnotationAssertion( "255.16231") AnnotationAssertion( "C(C1=C(OCCN(C)C)C=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:92-12-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2150") AnnotationAssertion( "HMDB:HMDB0240250") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "phenoxadrin") AnnotationAssertion(Annotation( "DrugCentral") "phenoxadrine") AnnotationAssertion(Annotation( "DrugCentral") "phentoloxamine") AnnotationAssertion(Annotation( "DrugCentral") "phenyltoloxamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "phenyltoloxamine citrate") AnnotationAssertion(Annotation( "DrugCentral") "phenyltoloxamine dihydrogen citrate") AnnotationAssertion(Annotation( "DrugCentral") "phenyltoloxamine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "phenyltoxamine") AnnotationAssertion( "CHEBI:135047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenyltoloxamine") SubClassOf( ) # Class: (edoxudine) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O5") AnnotationAssertion( "InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1") AnnotationAssertion( "XACKNLSZYYIACO-DJLDLDEBSA-N") AnnotationAssertion( "256.256") AnnotationAssertion( "256.10592") AnnotationAssertion( "O=C1N(C=C(C(N1)=O)CC)[C@@H]2O[C@@H]([C@H](C2)O)CO") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15176-29-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3173") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "epoxudine") AnnotationAssertion( "CHEBI:135051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "edoxudine") SubClassOf( ) # Class: (etoxazene) AnnotationAssertion( "0") AnnotationAssertion( "C14H16N4O") AnnotationAssertion( "InChI=1S/C14H16N4O/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-10(15)9-13(14)16/h3-9H,2,15-16H2,1H3") AnnotationAssertion( "GAWOVNGQYQVFLI-UHFFFAOYSA-N") AnnotationAssertion( "256.304") AnnotationAssertion( "256.13241") AnnotationAssertion( "C1=C(C=CC(=C1N)N=NC2=CC=C(C=C2)OCC)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:94-10-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3739") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diamazol") AnnotationAssertion(Annotation( "DrugCentral") "ethoxazene") AnnotationAssertion(Annotation( "DrugCentral") "ethoxazene HCl") AnnotationAssertion(Annotation( "DrugCentral") "ethoxazene hydrochloride") AnnotationAssertion( "CHEBI:135053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etoxazene") SubClassOf( ) # Class: (clorindione) AnnotationAssertion( "0") AnnotationAssertion( "C15H9ClO2") AnnotationAssertion( "InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H") AnnotationAssertion( "NJDUWAXIURWWLN-UHFFFAOYSA-N") AnnotationAssertion( "256.684") AnnotationAssertion( "256.02911") AnnotationAssertion( "O=C1C(C(C2=C1C=CC=C2)=O)C3=CC=C(C=C3)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1146-99-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3111") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlophenadione") AnnotationAssertion(Annotation( "DrugCentral") "chlorathrombon") AnnotationAssertion(Annotation( "DrugCentral") "chlorindion") AnnotationAssertion(Annotation( "DrugCentral") "chlorindione") AnnotationAssertion(Annotation( "DrugCentral") "chlorphenadione") AnnotationAssertion(Annotation( "DrugCentral") "chlorphenindione") AnnotationAssertion(Annotation( "DrugCentral") "chlorphenindone") AnnotationAssertion(Annotation( "DrugCentral") "chlorphenylindandione") AnnotationAssertion( "CHEBI:135057") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clorindione") SubClassOf( ) SubClassOf( ) # Class: (medifoxamine) AnnotationAssertion( "0") AnnotationAssertion( "C16H19NO2") AnnotationAssertion( "InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3") AnnotationAssertion( "QNMGHBMGNRQPNL-UHFFFAOYSA-N") AnnotationAssertion( "257.328") AnnotationAssertion( "257.14158") AnnotationAssertion( "C(OC1=CC=CC=C1)(OC2=CC=CC=C2)CN(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:32359-34-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1656") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medifoxamine") SubClassOf( ) # Class: (iodinated glycerol) AnnotationAssertion( "0") AnnotationAssertion( "C6H11IO3") AnnotationAssertion( "InChI=1S/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3") AnnotationAssertion( "LTINPJMVDKPJJI-UHFFFAOYSA-N") AnnotationAssertion( "258.054") AnnotationAssertion( "257.97529") AnnotationAssertion( "C(C)(I)C1OC(CO1)CO") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5634-39-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1454") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "glycerol iodinated") AnnotationAssertion(Annotation( "DrugCentral") "iodopropylidene glycerol") AnnotationAssertion(Annotation( "DrugCentral") "organidin") AnnotationAssertion( "CHEBI:135062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodinated glycerol") SubClassOf( ) # Class: (azintamide) AnnotationAssertion( "0") AnnotationAssertion( "C10H14ClN3OS") AnnotationAssertion( "InChI=1S/C10H14ClN3OS/c1-3-14(4-2)10(15)7-16-9-6-5-8(11)12-13-9/h5-6H,3-4,7H2,1-2H3") AnnotationAssertion( "SSLKKMZJCJBOML-UHFFFAOYSA-N") AnnotationAssertion( "259.757") AnnotationAssertion( "259.05461") AnnotationAssertion( "S(CC(N(CC)CC)=O)C1=CC=C(N=N1)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1830-32-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:275") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "azinthiamide") AnnotationAssertion(Annotation( "DrugCentral") "oragalin") AnnotationAssertion(Annotation( "DrugCentral") "oragallin") AnnotationAssertion( "CHEBI:135068") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azintamide") SubClassOf( ) # Class: (clobenzorex) AnnotationAssertion( "0") AnnotationAssertion( "C16H18ClN") AnnotationAssertion( "InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/t13-/m0/s1") AnnotationAssertion( "LRXXRIXDSAEIOR-ZDUSSCGKSA-N") AnnotationAssertion( "259.774") AnnotationAssertion( "259.11278") AnnotationAssertion( "C(N[C@H](CC1=CC=CC=C1)C)C2=C(Cl)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13364-32-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:684") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "clobenzorex HCl") AnnotationAssertion(Annotation( "DrugCentral") "clobenzorex hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "dinintel") AnnotationAssertion( "CHEBI:135069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clobenzorex") SubClassOf( ) # Class: (nadoxolol) AnnotationAssertion( "0") AnnotationAssertion( "C14H16N2O3") AnnotationAssertion( "InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)") AnnotationAssertion( "UPZVYDSBLFNMLK-UHFFFAOYSA-N") AnnotationAssertion( "260.289") AnnotationAssertion( "260.11609") AnnotationAssertion( "O(CC(CC(=NO)N)O)C=1C=2C(C=CC1)=CC=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54063-51-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1866") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nadoxolol HCl") AnnotationAssertion(Annotation( "DrugCentral") "nadoxolol hydrochloride") AnnotationAssertion( "CHEBI:135071") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nadoxolol") SubClassOf( ) # Class: (ethoheptazine) AnnotationAssertion( "0") AnnotationAssertion( "C16H23NO2") AnnotationAssertion( "InChI=1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3") AnnotationAssertion( "WGJHHMKQBWSQIY-UHFFFAOYSA-N") AnnotationAssertion( "261.360") AnnotationAssertion( "261.17288") AnnotationAssertion( "C(OCC)(=O)C1(CCN(CCC1)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-15-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1085") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aethoheptazin") AnnotationAssertion(Annotation( "DrugCentral") "ethoheptazine citrate") AnnotationAssertion(Annotation( "DrugCentral") "ethyl heptazine") AnnotationAssertion( "CHEBI:135074") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethoheptazine") SubClassOf( ) # Class: (alphaprodine) AnnotationAssertion( "0") AnnotationAssertion( "C16H23NO2") AnnotationAssertion( "InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1") AnnotationAssertion( "UVAZQQHAVMNMHE-XJKSGUPXSA-N") AnnotationAssertion( "261.360") AnnotationAssertion( "261.17288") AnnotationAssertion( "O(C(CC)=O)[C@]1([C@@H](C)CN(CC1)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-20-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:132") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Alphaprodine") AnnotationAssertion(Annotation( "DrugCentral") "dl-alpha-Prodine") AnnotationAssertion(Annotation( "DrugCentral") "nisintil") AnnotationAssertion(Annotation( "DrugCentral") "prisilidin") AnnotationAssertion( "CHEBI:135075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alphaprodine") SubClassOf( ) # Class: (cicletanine) AnnotationAssertion( "0") AnnotationAssertion( "C14H12ClNO2") AnnotationAssertion( "InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3") AnnotationAssertion( "CVKNDPRBJVBDSS-UHFFFAOYSA-N") AnnotationAssertion( "261.704") AnnotationAssertion( "261.05566") AnnotationAssertion( "OC1=C2C(C(OC2)C3=CC=C(C=C3)Cl)=CN=C1C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:89943-82-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:634") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Cicletanine") AnnotationAssertion(Annotation( "DrugCentral") "cicletanide") AnnotationAssertion(Annotation( "DrugCentral") "cycletanide") AnnotationAssertion( "CHEBI:135078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cicletanine") SubClassOf( ) # Class: (mepindolol) AnnotationAssertion( "0") AnnotationAssertion( "C15H22N2O2") AnnotationAssertion( "InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3") AnnotationAssertion( "NXWGWUVGUSFQJC-UHFFFAOYSA-N") AnnotationAssertion( "262.348") AnnotationAssertion( "262.16813") AnnotationAssertion( "O(CC(CNC(C)C)O)C=1C2=C(NC(=C2)C)C=CC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:23694-81-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1697") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Mepindolol") AnnotationAssertion(Annotation( "DrugCentral") "betagon") AnnotationAssertion(Annotation( "DrugCentral") "mepindolol sulfate") AnnotationAssertion(Annotation( "DrugCentral") "mepindolol sulphate") AnnotationAssertion( "CHEBI:135082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mepindolol") SubClassOf( ) # Class: (cibenzoline) AnnotationAssertion( "0") AnnotationAssertion( "C18H18N2") AnnotationAssertion( "InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)") AnnotationAssertion( "IPOBOOXFSRWSHL-UHFFFAOYSA-N") AnnotationAssertion( "262.350") AnnotationAssertion( "262.14700") AnnotationAssertion( "C1C(C1(C=2NCCN2)[H])(C3=CC=CC=C3)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53267-01-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:630") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Cibenzoline") AnnotationAssertion(Annotation( "DrugCentral") "(RS)-Cibenzoline") AnnotationAssertion(Annotation( "DrugCentral") "cibenzoline succinate") AnnotationAssertion(Annotation( "DrugCentral") "cifenline") AnnotationAssertion(Annotation( "DrugCentral") "cifenline succinate") AnnotationAssertion( "CHEBI:135083") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cibenzoline") SubClassOf( ) # Class: (butetamate) AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3") AnnotationAssertion( "CKWHSYRZDLWQFV-UHFFFAOYSA-N") AnnotationAssertion( "263.376") AnnotationAssertion( "263.18853") AnnotationAssertion( "C(C(OCCN(CC)CC)=O)(CC)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14007-64-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:445") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butethamate") AnnotationAssertion(Annotation( "DrugCentral") "butethamate citrate") AnnotationAssertion(Annotation( "DrugCentral") "phenethylaminecitrate") AnnotationAssertion( "CHEBI:135086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butetamate") SubClassOf( ) # Class: (iprazochrome) AnnotationAssertion( "0") AnnotationAssertion( "C12H16N4O3") AnnotationAssertion( "InChI=1S/C12H16N4O3/c1-6(2)16-5-11(18)7-3-8(14-15-12(13)19)10(17)4-9(7)16/h3-4,6,11,18H,5H2,1-2H3,(H3,13,15,19)") AnnotationAssertion( "XZKVIDLLLOUTSS-UHFFFAOYSA-N") AnnotationAssertion( "264.281") AnnotationAssertion( "264.12224") AnnotationAssertion( "C(C)(C)N1C=2C(C(C1)O)=CC(C(C2)=O)=NNC(N)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7248-21-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1476") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "divascan") AnnotationAssertion(Annotation( "DrugCentral") "isopropylnoradenochrome monosemicarbazone") AnnotationAssertion(Annotation( "DrugCentral") "isopropylnoradrenochrome monosemicarbazone") AnnotationAssertion( "CHEBI:135088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iprazochrome") SubClassOf( ) # Class: (pentifylline) AnnotationAssertion( "0") AnnotationAssertion( "C13H20N4O2") AnnotationAssertion( "InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3") AnnotationAssertion( "MRWQRJMESRRJJB-UHFFFAOYSA-N") AnnotationAssertion( "264.324") AnnotationAssertion( "264.15863") AnnotationAssertion( "O=C1C2=C(N(C(N1CCCCCC)=O)C)N=CN2C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1028-33-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2094") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1-Hexyltheobromine") AnnotationAssertion(Annotation( "DrugCentral") "hexyltheobromine") AnnotationAssertion( "CHEBI:135091") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentifylline") SubClassOf( ) # Class: (parethoxycaine) AnnotationAssertion( "0") AnnotationAssertion( "C15H23NO3") AnnotationAssertion( "InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3") AnnotationAssertion( "OWWVHQUOYSPNNE-UHFFFAOYSA-N") AnnotationAssertion( "265.349") AnnotationAssertion( "265.16779") AnnotationAssertion( "C(OCCN(CC)CC)(=O)C1=CC=C(C=C1)OCC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:94-23-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3805") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "parethoxycaine HCl") AnnotationAssertion(Annotation( "DrugCentral") "parethoxycaine hydrochloride") AnnotationAssertion( "CHEBI:135095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "parethoxycaine") SubClassOf( ) # Class: (myrtecaine) AnnotationAssertion( "0") AnnotationAssertion( "C17H31NO") AnnotationAssertion( "InChI=1S/C17H31NO/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4/h7,15-16H,5-6,8-13H2,1-4H3/t15-,16-/m0/s1") AnnotationAssertion( "BZRYYBWNOUALTQ-HOTGVXAUSA-N") AnnotationAssertion( "265.435") AnnotationAssertion( "265.24056") AnnotationAssertion( "[C@@H]12C([C@@H](CC=C1CCOCCN(CC)CC)C2)(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7712-50-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3787") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nopoxamine") AnnotationAssertion( "CHEBI:135096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myrtecaine") SubClassOf( ) # Class: (pentrinitrol) AnnotationAssertion( "0") AnnotationAssertion( "C5H9N3O10") AnnotationAssertion( "InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2") AnnotationAssertion( "BRBAEHHXGZRCBK-UHFFFAOYSA-N") AnnotationAssertion( "271.139") AnnotationAssertion( "271.02879") AnnotationAssertion( "C(CO[N+]([O-])=O)(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1607-17-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3427") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pentaerythritol trinitrate") AnnotationAssertion(Annotation( "DrugCentral") "pentaerythrityl trinitrate") AnnotationAssertion(Annotation( "DrugCentral") "petrin") AnnotationAssertion( "CHEBI:135114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentrinitrol") SubClassOf( ) # Class: (carbutamide) AnnotationAssertion( "0") AnnotationAssertion( "C11H17N3O3S") AnnotationAssertion( "InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)") AnnotationAssertion( "VDTNNGKXZGSZIP-UHFFFAOYSA-N") AnnotationAssertion( "271.337") AnnotationAssertion( "271.09906") AnnotationAssertion( "CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:339-43-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:505") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aminophenurobutane") AnnotationAssertion(Annotation( "DrugCentral") "bucarban") AnnotationAssertion(Annotation( "DrugCentral") "burcol") AnnotationAssertion(Annotation( "DrugCentral") "butisulfina") AnnotationAssertion(Annotation( "DrugCentral") "butylcarbamide") AnnotationAssertion(Annotation( "DrugCentral") "carbutamid") AnnotationAssertion(Annotation( "DrugCentral") "glybutamide") AnnotationAssertion(Annotation( "DrugCentral") "nadisan") AnnotationAssertion(Annotation( "DrugCentral") "nadizan") AnnotationAssertion(Annotation( "DrugCentral") "norboral") AnnotationAssertion(Annotation( "DrugCentral") "sulfaninylbutylurea") AnnotationAssertion( "CHEBI:135118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbutamide") SubClassOf( ) SubClassOf( ) # Class: (delmopinol) AnnotationAssertion( "0") AnnotationAssertion( "C16H33NO2") AnnotationAssertion( "InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3") AnnotationAssertion( "QSFOWAYMMZCQNF-UHFFFAOYSA-N") AnnotationAssertion( "271.439") AnnotationAssertion( "271.25113") AnnotationAssertion( "C(CCC(CCC)CCC)C1N(CCO)CCOC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:79874-76-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3131") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "decapinol") AnnotationAssertion(Annotation( "DrugCentral") "delmopinol HCl") AnnotationAssertion(Annotation( "DrugCentral") "delmopinol hydrochloride") AnnotationAssertion( "CHEBI:135122") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delmopinol") SubClassOf( ) # Class: (bupranolol) AnnotationAssertion( "0") AnnotationAssertion( "C14H22ClNO2") AnnotationAssertion( "InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3") AnnotationAssertion( "HQIRNZOQPUAHHV-UHFFFAOYSA-N") AnnotationAssertion( "271.783") AnnotationAssertion( "271.13391") AnnotationAssertion( "O(CC(CNC(C)(C)C)O)C1=C(Cl)C=CC(=C1)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14556-46-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:433") AnnotationAssertion( "HMDB:HMDB0015697") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Bupranolol") AnnotationAssertion(Annotation( "DrugCentral") "bupranol") AnnotationAssertion(Annotation( "DrugCentral") "bupranolol HCl") AnnotationAssertion(Annotation( "DrugCentral") "bupranolol hydrochloride") AnnotationAssertion( "CHEBI:135123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bupranolol") SubClassOf( ) # Class: (ensulizole) AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2O3S") AnnotationAssertion( "InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)") AnnotationAssertion( "UVCJGUGAGLDPAA-UHFFFAOYSA-N") AnnotationAssertion( "274.297") AnnotationAssertion( "274.04121") AnnotationAssertion( "S(=O)(=O)(O)C1=CC2=C(C=C1)NC(=N2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27503-81-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3179") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Eusolex 232") AnnotationAssertion(Annotation( "DrugCentral") "phenylbenzimidazole sulfonic acid") AnnotationAssertion(Annotation( "DrugCentral") "phenylbenzimidazole sulphonic acid") AnnotationAssertion(Annotation( "DrugCentral") "phenylbenzimidazolesulfonic acid") AnnotationAssertion( "CHEBI:135132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ensulizole") SubClassOf( ) # Class: (tybamate) AnnotationAssertion( "0") AnnotationAssertion( "C13H26N2O4") AnnotationAssertion( "InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)") AnnotationAssertion( "PRBORDFJHHAISJ-UHFFFAOYSA-N") AnnotationAssertion( "274.357") AnnotationAssertion( "274.18926") AnnotationAssertion( "C(COC(NCCCC)=O)(COC(N)=O)(CCC)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4268-36-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2783") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "tibamate") AnnotationAssertion(Annotation( "DrugCentral") "tibamax") AnnotationAssertion(Annotation( "DrugCentral") "tybatran") AnnotationAssertion( "CHEBI:135133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tybamate") SubClassOf( ) # Class: (nifuroxazide) AnnotationAssertion( "0") AnnotationAssertion( "C12H9N3O5") AnnotationAssertion( "InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+") AnnotationAssertion( "YCWSUKQGVSGXJO-NTUHNPAUSA-N") AnnotationAssertion( "275.217") AnnotationAssertion( "275.05422") AnnotationAssertion( "C(=N/NC(=O)C1=CC=C(C=C1)O)\\C=2OC(=CC2)[N+]([O-])=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:965-52-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1928") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dicoferin") AnnotationAssertion(Annotation( "DrugCentral") "nifuroxazid") AnnotationAssertion(Annotation( "DrugCentral") "pentofuryl") AnnotationAssertion( "CHEBI:135136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nifuroxazide") SubClassOf( ) # Class: (mebhydrolin) AnnotationAssertion( "0") AnnotationAssertion( "C19H20N2") AnnotationAssertion( "InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3") AnnotationAssertion( "FQQIIPAOSKSOJM-UHFFFAOYSA-N") AnnotationAssertion( "276.376") AnnotationAssertion( "276.16265") AnnotationAssertion( "C(N1C2=C(C3=C1C=CC=C3)CN(CC2)C)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:524-81-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1643") AnnotationAssertion( "HMDB:HMDB0240237") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diazolinum") AnnotationAssertion(Annotation( "DrugCentral") "fabahistin") AnnotationAssertion(Annotation( "DrugCentral") "mebhydrolin napadisilate") AnnotationAssertion(Annotation( "DrugCentral") "mebhydrolin napadisylate") AnnotationAssertion(Annotation( "DrugCentral") "mebhydroline") AnnotationAssertion( "CHEBI:135144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mebhydrolin") SubClassOf( ) # Class: (acecarbromal) AnnotationAssertion( "0") AnnotationAssertion( "C9H15BrN2O3") AnnotationAssertion( "InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)") AnnotationAssertion( "SAZUGELZHZOXHB-UHFFFAOYSA-N") AnnotationAssertion( "279.131") AnnotationAssertion( "278.02661") AnnotationAssertion( "C(C(NC(NC(C)=O)=O)=O)(CC)(CC)Br") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-66-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:42") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acetcarbromal") AnnotationAssertion(Annotation( "DrugCentral") "acetylcarbromal") AnnotationAssertion(Annotation( "DrugCentral") "paxarel") AnnotationAssertion( "CHEBI:135155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acecarbromal") SubClassOf( ) # Class: (tromantadine) AnnotationAssertion( "0") AnnotationAssertion( "C16H28N2O2") AnnotationAssertion( "InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)") AnnotationAssertion( "UXQDWARBDDDTKG-UHFFFAOYSA-N") AnnotationAssertion( "280.406") AnnotationAssertion( "280.21508") AnnotationAssertion( "C1C2CC3CC1(CC(C3)C2)NC(COCCN(C)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53783-83-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3634") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "tromantadine HCl") AnnotationAssertion(Annotation( "DrugCentral") "tromantadine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "tromantadine monohydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "tromantidine") AnnotationAssertion( "CHEBI:135163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tromantadine") SubClassOf( ) # Class: (bamipine) AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2") AnnotationAssertion( "InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3") AnnotationAssertion( "VZSXTYKGYWISGQ-UHFFFAOYSA-N") AnnotationAssertion( "280.408") AnnotationAssertion( "280.19395") AnnotationAssertion( "N(CC1=CC=CC=C1)(C2CCN(CC2)C)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4945-47-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:288") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bamipin") AnnotationAssertion(Annotation( "DrugCentral") "bamipine citrate") AnnotationAssertion(Annotation( "DrugCentral") "bamipine dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "bamipine dihydrochloride hydrate") AnnotationAssertion(Annotation( "DrugCentral") "bamipine lactate") AnnotationAssertion(Annotation( "DrugCentral") "bamipine monohydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "multifungin") AnnotationAssertion(Annotation( "DrugCentral") "piperamine") AnnotationAssertion(Annotation( "DrugCentral") "taumidrine") AnnotationAssertion( "CHEBI:135165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bamipine") SubClassOf( ) # Class: (terodiline) AnnotationAssertion( "0") AnnotationAssertion( "C20H27N") AnnotationAssertion( "InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3") AnnotationAssertion( "UISARWKNNNHPGI-UHFFFAOYSA-N") AnnotationAssertion( "281.436") AnnotationAssertion( "281.21435") AnnotationAssertion( "C(CC(NC(C)(C)C)C)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15793-40-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2603") AnnotationAssertion( "HMDB:HMDB0240275") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dl-Terodiline") AnnotationAssertion(Annotation( "DrugCentral") "terodiline HCl") AnnotationAssertion(Annotation( "DrugCentral") "terodiline hydrochloride") AnnotationAssertion( "CHEBI:135168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terodiline") SubClassOf( ) # Class: (emepronium) AnnotationAssertion( "+1") AnnotationAssertion( "C20H28N") AnnotationAssertion( "InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1") AnnotationAssertion( "JEJBJBKVPOWOQK-UHFFFAOYSA-N") AnnotationAssertion( "282.444") AnnotationAssertion( "282.22163") AnnotationAssertion( "C1=CC=CC(=C1)C(CC([N+](CC)(C)C)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27892-33-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1000") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "emepronium bromide") AnnotationAssertion(Annotation( "DrugCentral") "emepronium carrageenate") AnnotationAssertion( "CHEBI:135169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emepronium") SubClassOf( ) # Class: (iprindole) AnnotationAssertion( "0") AnnotationAssertion( "C19H28N2") AnnotationAssertion( "InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3") AnnotationAssertion( "PLIGPBGDXASWPX-UHFFFAOYSA-N") AnnotationAssertion( "284.440") AnnotationAssertion( "284.22525") AnnotationAssertion( "C(CCN(C)C)N1C=2C(C3=C1CCCCCC3)=CC=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5560-72-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1478") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pramindole") AnnotationAssertion( "CHEBI:135177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iprindole") SubClassOf( ) # Class: (nifuratel) AnnotationAssertion( "0") AnnotationAssertion( "C10H11N3O5S") AnnotationAssertion( "InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4+") AnnotationAssertion( "SRQKTCXJCCHINN-NYYWCZLTSA-N") AnnotationAssertion( "285.278") AnnotationAssertion( "285.04194") AnnotationAssertion( "N(=C/C=1OC(=CC1)[N+](=O)[O-])\\N2CC(OC2=O)CSC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4936-47-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1926") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "methylmercadone") AnnotationAssertion(Annotation( "DrugCentral") "metilmercadon") AnnotationAssertion( "CHEBI:135180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nifuratel") SubClassOf( ) SubClassOf( ) # Class: (prothipendyl) AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3S") AnnotationAssertion( "InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3") AnnotationAssertion( "JTTAUPUMOLRVRA-UHFFFAOYSA-N") AnnotationAssertion( "285.409") AnnotationAssertion( "285.12997") AnnotationAssertion( "C(CCN(C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:303-69-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2315") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dominal") AnnotationAssertion(Annotation( "DrugCentral") "phrenotropin") AnnotationAssertion(Annotation( "DrugCentral") "prothipendyl HCl") AnnotationAssertion(Annotation( "DrugCentral") "prothipendyl hydrochloride") AnnotationAssertion( "CHEBI:135182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prothipendyl") SubClassOf( ) SubClassOf( ) # Class: (isothipendyl) AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3S") AnnotationAssertion( "InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3") AnnotationAssertion( "OQJBSDFFQWMKBQ-UHFFFAOYSA-N") AnnotationAssertion( "285.409") AnnotationAssertion( "285.12997") AnnotationAssertion( "C(C(N(C)C)C)N1C2=C(SC=3C1=NC=CC3)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:482-15-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1507") AnnotationAssertion( "HMDB:HMDB0015692") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dimethylaminoisopropylazaphenothiazine") AnnotationAssertion(Annotation( "DrugCentral") "isothipendyl HCl") AnnotationAssertion(Annotation( "DrugCentral") "isothipendyl hydrochloride") AnnotationAssertion( "CHEBI:135183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isothipendyl") SubClassOf( ) SubClassOf( ) # Class: (fospropofol) AnnotationAssertion( "0") AnnotationAssertion( "C13H21O5P") AnnotationAssertion( "InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)") AnnotationAssertion( "QVNNONOFASOXQV-UHFFFAOYSA-N") AnnotationAssertion( "288.277") AnnotationAssertion( "288.11266") AnnotationAssertion( "O(COP(=O)(O)O)C1=C(C(C)C)C=CC=C1C(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:258516-89-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3249") AnnotationAssertion( "HMDB:HMDB0015661") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fospropofol disodium") AnnotationAssertion(Annotation( "DrugCentral") "fospropofol sodium") AnnotationAssertion(Annotation( "DrugCentral") "lusedra") AnnotationAssertion( "CHEBI:135193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fospropofol") SubClassOf( ) # Class: (tetrazepam) AnnotationAssertion( "0") AnnotationAssertion( "C16H17ClN2O") AnnotationAssertion( "InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3") AnnotationAssertion( "IQWYAQCHYZHJOS-UHFFFAOYSA-N") AnnotationAssertion( "288.773") AnnotationAssertion( "288.10294") AnnotationAssertion( "CN1C=2C(C(=NCC1=O)C=3CCCCC3)=CC(=CC2)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:10379-14-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2614") AnnotationAssertion( "HMDB:HMDB0042029") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "myolastan") AnnotationAssertion( "CHEBI:135198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrazepam") SubClassOf( ) # Class: (adrafinil) AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO3S") AnnotationAssertion( "InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)") AnnotationAssertion( "CGNMLOKEMNBUAI-UHFFFAOYSA-N") AnnotationAssertion( "289.351") AnnotationAssertion( "289.07726") AnnotationAssertion( "C(S(CC(NO)=O)=O)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:63547-13-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:95") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CRL-40028") AnnotationAssertion(Annotation( "DrugCentral") "adrafinyl") AnnotationAssertion(Annotation( "DrugCentral") "benzhydrylsulfinylacetohydroxamic acid") AnnotationAssertion(Annotation( "DrugCentral") "olmifon") AnnotationAssertion( "CHEBI:135200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrafinil") SubClassOf( ) # Class: (caramiphen) AnnotationAssertion( "0") AnnotationAssertion( "C18H27NO2") AnnotationAssertion( "InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3") AnnotationAssertion( "OFAIGZWCDGNZGT-UHFFFAOYSA-N") AnnotationAssertion( "289.413") AnnotationAssertion( "289.20418") AnnotationAssertion( "C(OCCN(CC)CC)(=O)C1(CCCC1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-22-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:486") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "caraminphen") AnnotationAssertion(Annotation( "DrugCentral") "caramiphen HCl") AnnotationAssertion(Annotation( "DrugCentral") "caramiphen edisilate") AnnotationAssertion(Annotation( "DrugCentral") "caramiphen hydrochloride") AnnotationAssertion( "CHEBI:135204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caramiphen") SubClassOf( ) # Class: (bencyclane) AnnotationAssertion( "0") AnnotationAssertion( "C19H31NO") AnnotationAssertion( "InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3") AnnotationAssertion( "FYJJXENSONZJRG-UHFFFAOYSA-N") AnnotationAssertion( "289.456") AnnotationAssertion( "289.24056") AnnotationAssertion( "C(C1(OCCCN(C)C)CCCCCC1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2179-37-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:301") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bencyclane fumarate") AnnotationAssertion(Annotation( "DrugCentral") "benzcyclan") AnnotationAssertion(Annotation( "DrugCentral") "benzcyclane") AnnotationAssertion( "CHEBI:135205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bencyclane") SubClassOf( ) # Class: (clofedanol) AnnotationAssertion( "A diarylmethane that is 2-chlorophenyl(phenyl)methane substituted on the methane carbon by a 2-(dimethylamino)ethyl group. Used in the treatment of dry cough, it suppresses the cough reflex by a direct effect on the cough centre in the medulla of the brain.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20ClNO") AnnotationAssertion( "InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3") AnnotationAssertion( "WRCHFMBCVFFYEQ-UHFFFAOYSA-N") AnnotationAssertion( "289.800") AnnotationAssertion( "289.12334") AnnotationAssertion( "C(CCN(C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2813922") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:791-35-5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:791-35-5") AnnotationAssertion( "DrugBank:DB04837") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:585") AnnotationAssertion( "KEGG:D07721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14478530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Patent:CN101844989") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2813922") AnnotationAssertion( "Wikipedia:Clofedanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlophedianol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofedanol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clofedanol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clofedanolum") AnnotationAssertion( "CHEBI:135207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofedanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (procaterol) AnnotationAssertion( "0") AnnotationAssertion( "C16H22N2O3") AnnotationAssertion( "InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1") AnnotationAssertion( "FKNXQNWAXFXVNW-WBMJQRKESA-N") AnnotationAssertion( "290.358") AnnotationAssertion( "290.16304") AnnotationAssertion( "[C@H]([C@H](NC(C)C)CC)(O)C1=C2C(=C(C=C1)O)NC(C=C2)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:72332-33-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2273") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Procaterol") AnnotationAssertion(Annotation( "DrugCentral") "(R,S)-Procaterol") AnnotationAssertion( "CHEBI:135209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procaterol") SubClassOf( ) # Class: (melitracen) AnnotationAssertion( "0") AnnotationAssertion( "C21H25N") AnnotationAssertion( "InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3") AnnotationAssertion( "GWWLWDURRGNSRS-UHFFFAOYSA-N") AnnotationAssertion( "291.431") AnnotationAssertion( "291.19870") AnnotationAssertion( "C(CCN(C)C)=C1C2=C(C(C=3C1=CC=CC3)(C)C)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5118-29-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1675") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dixeran") AnnotationAssertion(Annotation( "DrugCentral") "melitracen HCl") AnnotationAssertion(Annotation( "DrugCentral") "melitracen hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "melitracene") AnnotationAssertion( "CHEBI:135214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melitracen") SubClassOf( ) # Class: (dimetindene) AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2") AnnotationAssertion( "InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3") AnnotationAssertion( "MVMQESMQSYOVGV-UHFFFAOYSA-N") AnnotationAssertion( "292.419") AnnotationAssertion( "292.19395") AnnotationAssertion( "C(C)(C=1C2=C(CC1CCN(C)C)C=CC=C2)C3=CC=CC=N3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5636-83-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:903") AnnotationAssertion( "HMDB:HMDB0015691") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dimethindene") AnnotationAssertion(Annotation( "DrugCentral") "dimethindene maleate") AnnotationAssertion(Annotation( "DrugCentral") "dimetindene maleate") AnnotationAssertion( "CHEBI:135222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimetindene") SubClassOf( ) # Class: (pramiverine) AnnotationAssertion( "0") AnnotationAssertion( "C21H27N") AnnotationAssertion( "InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3") AnnotationAssertion( "SBEOBYJLAQKTQX-UHFFFAOYSA-N") AnnotationAssertion( "293.447") AnnotationAssertion( "293.21435") AnnotationAssertion( "C1CC(CCC1NC(C)C)(C2=CC=CC=C2)C=3C=CC=CC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14334-40-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2235") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pramiverin") AnnotationAssertion(Annotation( "DrugCentral") "propaminodiphen") AnnotationAssertion( "CHEBI:135226") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pramiverine") SubClassOf( ) # Class: (butriptyline) AnnotationAssertion( "0") AnnotationAssertion( "C21H27N") AnnotationAssertion( "InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3") AnnotationAssertion( "ALELTFCQZDXAMQ-UHFFFAOYSA-N") AnnotationAssertion( "293.447") AnnotationAssertion( "293.21435") AnnotationAssertion( "C(C(CN(C)C)C)C1C=2C(CCC3=C1C=CC=C3)=CC=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:35941-65-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:455") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butriptylene") AnnotationAssertion(Annotation( "DrugCentral") "butriptyline HCl") AnnotationAssertion(Annotation( "DrugCentral") "butriptyline hydrochloride") AnnotationAssertion( "CHEBI:135227") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butriptyline") SubClassOf( ) # Class: (budipine) AnnotationAssertion( "0") AnnotationAssertion( "C21H27N") AnnotationAssertion( "InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3") AnnotationAssertion( "QIHLUZAFSSMXHQ-UHFFFAOYSA-N") AnnotationAssertion( "293.447") AnnotationAssertion( "293.21435") AnnotationAssertion( "C(C)(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57982-78-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:420") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "budipine") SubClassOf( ) # Class: (sulfacytine) AnnotationAssertion( "0") AnnotationAssertion( "C12H14N4O3S") AnnotationAssertion( "InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)") AnnotationAssertion( "SIBQAECNSSQUOD-UHFFFAOYSA-N") AnnotationAssertion( "294.331") AnnotationAssertion( "294.07866") AnnotationAssertion( "S(NC1=NC(=O)N(C=C1)CC)(=O)(=O)C2=CC=C(C=C2)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17784-12-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2499") AnnotationAssertion( "HMDB:HMDB0015412") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "renoquid") AnnotationAssertion(Annotation( "DrugCentral") "sulfacitine") AnnotationAssertion( "CHEBI:135230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfacytine") SubClassOf( ) SubClassOf( ) # Class: (norgestrienone) AnnotationAssertion( "0") AnnotationAssertion( "C20H22O2") AnnotationAssertion( "InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1") AnnotationAssertion( "GVDMJXQHPUYPHP-FYQPLNBISA-N") AnnotationAssertion( "294.388") AnnotationAssertion( "294.16198") AnnotationAssertion( "C[C@@]12[C@]([C@]3(C(C=C1)=C4C(CC3)=CC(CC4)=O)[H])(CC[C@]2(C#C)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:848-21-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3205") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135231") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norgestrienone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tiadenol) AnnotationAssertion( "0") AnnotationAssertion( "C14H30O2S2") AnnotationAssertion( "InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2") AnnotationAssertion( "WRCITXQNXAIKLR-UHFFFAOYSA-N") AnnotationAssertion( "294.520") AnnotationAssertion( "294.16872") AnnotationAssertion( "C(CCCCCSCCO)CCCCSCCO") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6964-20-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2647") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "finlipol") AnnotationAssertion(Annotation( "DrugCentral") "fonlipol") AnnotationAssertion(Annotation( "DrugCentral") "thiadenol") AnnotationAssertion(Annotation( "DrugCentral") "tiaterol") AnnotationAssertion( "CHEBI:135235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiadenol") SubClassOf( ) # Class: (indobufen) AnnotationAssertion( "0") AnnotationAssertion( "C18H17NO3") AnnotationAssertion( "InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)") AnnotationAssertion( "AYDXAULLCROVIT-UHFFFAOYSA-N") AnnotationAssertion( "295.333") AnnotationAssertion( "295.12084") AnnotationAssertion( "O=C1N(CC2=C1C=CC=C2)C3=CC=C(C=C3)C(C(O)=O)CC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:63610-08-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1439") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "K 3920") AnnotationAssertion(Annotation( "DrugCentral") "K-3920") AnnotationAssertion(Annotation( "DrugCentral") "ibustrin") AnnotationAssertion( "CHEBI:135239") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indobufen") SubClassOf( ) # Class: (normethadone) AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO") AnnotationAssertion( "InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3") AnnotationAssertion( "WCJFBSYALHQBSK-UHFFFAOYSA-N") AnnotationAssertion( "295.419") AnnotationAssertion( "295.19361") AnnotationAssertion( "C(CCN(C)C)(C(CC)=O)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:467-85-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1969") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "desmethylmethadone") AnnotationAssertion(Annotation( "DrugCentral") "mepidon") AnnotationAssertion(Annotation( "DrugCentral") "noramidone") AnnotationAssertion(Annotation( "DrugCentral") "normedon") AnnotationAssertion(Annotation( "DrugCentral") "phenyldimazone") AnnotationAssertion( "CHEBI:135242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "normethadone") SubClassOf( ) # Class: (tertatolol) AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2S") AnnotationAssertion( "InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3") AnnotationAssertion( "HTWFXPCUFWKXOP-UHFFFAOYSA-N") AnnotationAssertion( "295.442") AnnotationAssertion( "295.16060") AnnotationAssertion( "O(CC(CNC(C)(C)C)O)C1=C2C(=CC=C1)CCCS2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:83688-84-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2605") AnnotationAssertion( "HMDB:HMDB0042026") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dl-Tertatolol") AnnotationAssertion( "CHEBI:135244") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertatolol") SubClassOf( ) # Class: (diisopromine) AnnotationAssertion( "0") AnnotationAssertion( "C21H29N") AnnotationAssertion( "InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3") AnnotationAssertion( "YBJKOPHEJOMRMN-UHFFFAOYSA-N") AnnotationAssertion( "295.462") AnnotationAssertion( "295.23000") AnnotationAssertion( "C(CCN(C(C)C)C(C)C)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5966-41-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:892") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diisopromine") SubClassOf( ) # Class: (chloropyrilene) AnnotationAssertion( "0") AnnotationAssertion( "C14H18ClN3S") AnnotationAssertion( "InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3") AnnotationAssertion( "XAEXSWVTEJHRMH-UHFFFAOYSA-N") AnnotationAssertion( "295.832") AnnotationAssertion( "295.09100") AnnotationAssertion( "N(CC1=CC=C(S1)Cl)(CCN(C)C)C2=CC=CC=N2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:148-65-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:608") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chloromethapyrilene") AnnotationAssertion(Annotation( "DrugCentral") "chlorothen") AnnotationAssertion(Annotation( "DrugCentral") "chlorothen citrate") AnnotationAssertion(Annotation( "DrugCentral") "chlorthenylpyramine") AnnotationAssertion(Annotation( "DrugCentral") "histachlorylene") AnnotationAssertion(Annotation( "DrugCentral") "pyrithen") AnnotationAssertion( "CHEBI:135246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloropyrilene") SubClassOf( ) SubClassOf( ) # Class: (carazolol) AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2O2") AnnotationAssertion( "InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3") AnnotationAssertion( "BQXQGZPYHWWCEB-UHFFFAOYSA-N") AnnotationAssertion( "298.380") AnnotationAssertion( "298.16813") AnnotationAssertion( "O(CC(CNC(C)C)O)C=1C=2C=3C(NC2C=CC1)=CC=CC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57775-29-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:487") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DL-Carazolol") AnnotationAssertion(Annotation( "DrugCentral") "racemic carazolol") AnnotationAssertion( "CHEBI:135261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carazolol") SubClassOf( ) # Class: (piprozolin) AnnotationAssertion( "0") AnnotationAssertion( "C14H22N2O3S") AnnotationAssertion( "InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3") AnnotationAssertion( "UAXYBJSAPFTPNB-UHFFFAOYSA-N") AnnotationAssertion( "298.403") AnnotationAssertion( "298.13511") AnnotationAssertion( "O=C1C(SC(N1CC)=CC(OCC)=O)N2CCCCC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17243-64-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2196") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "piprozoline") AnnotationAssertion(Annotation( "DrugCentral") "probilin") AnnotationAssertion( "CHEBI:135262") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piprozolin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etifoxine) AnnotationAssertion( "0") AnnotationAssertion( "C17H17ClN2O") AnnotationAssertion( "InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)") AnnotationAssertion( "IBYCYJFUEJQSMK-UHFFFAOYSA-N") AnnotationAssertion( "300.783") AnnotationAssertion( "300.10294") AnnotationAssertion( "CCNC1=NC2=CC=C(Cl)C=C2C(C)(O1)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:21715-46-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1099") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "etafenoxine") AnnotationAssertion(Annotation( "DrugCentral") "etafenoxine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "etifoxin") AnnotationAssertion(Annotation( "DrugCentral") "etifoxine hydrochloride") AnnotationAssertion( "CHEBI:135272") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etifoxine") SubClassOf( ) # Class: (dihydrocodeine) AnnotationAssertion( "0") AnnotationAssertion( "C18H23NO3") AnnotationAssertion( "InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1") AnnotationAssertion( "RBOXVHNMENFORY-DNJOTXNNSA-N") AnnotationAssertion( "301.381") AnnotationAssertion( "301.16779") AnnotationAssertion( "O[C@@H]1[C@]2([C@]34C5=C(O2)C(OC)=CC=C5C[C@]([C@@]3(CC1)[H])(N(CC4)C)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:125-28-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:886") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "codhydrine") AnnotationAssertion(Annotation( "DrugCentral") "cohydrin") AnnotationAssertion(Annotation( "DrugCentral") "dehacodin") AnnotationAssertion(Annotation( "DrugCentral") "dihydrocodeine bitartrate") AnnotationAssertion(Annotation( "DrugCentral") "dihydrocodeine phosphate") AnnotationAssertion(Annotation( "DrugCentral") "dihydroneopine") AnnotationAssertion(Annotation( "DrugCentral") "hydrocodeine") AnnotationAssertion(Annotation( "DrugCentral") "hydrocodin") AnnotationAssertion(Annotation( "DrugCentral") "parzone bitartrate") AnnotationAssertion( "CHEBI:135276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrocodeine") SubClassOf( ) # Class: (terizidone) AnnotationAssertion( "0") AnnotationAssertion( "C14H14N4O4") AnnotationAssertion( "InChI=1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+") AnnotationAssertion( "ODKYYBOHSVLGNU-IAGONARPSA-N") AnnotationAssertion( "302.286") AnnotationAssertion( "302.10150") AnnotationAssertion( "N(=C/C1=CC=C(C=C1)/C=N/C2C(=O)NOC2)\\C3C(=O)NOC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:25683-71-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2602") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "terivalidin") AnnotationAssertion(Annotation( "DrugCentral") "terizidon") AnnotationAssertion( "CHEBI:135278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terizidone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (norethandrolone) AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1") AnnotationAssertion( "ZDHCJEIGTNNEMY-XGXHKTLJSA-N") AnnotationAssertion( "302.452") AnnotationAssertion( "302.22458") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])(CC[C@]2(CC)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52-78-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1961") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nilevar") AnnotationAssertion(Annotation( "DrugCentral") "pronabol") AnnotationAssertion( "CHEBI:135282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norethandrolone") SubClassOf( ) # Class: (methenolone) AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1") AnnotationAssertion( "ANJQEDFWRSLVBR-VHUDCFPWSA-N") AnnotationAssertion( "302.452") AnnotationAssertion( "302.22458") AnnotationAssertion( "C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(CC(C=C2C)=O)[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:153-00-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1743") AnnotationAssertion( "HMDB:HMDB0041928") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "metenolone") AnnotationAssertion(Annotation( "DrugCentral") "methenolon") AnnotationAssertion( "CHEBI:135283") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methenolone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vildagliptin) AnnotationAssertion( "0") AnnotationAssertion( "C17H25N3O2") AnnotationAssertion( "InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1") AnnotationAssertion( "SYOKIDBDQMKNDQ-XWTIBIIYSA-N") AnnotationAssertion( "303.400") AnnotationAssertion( "303.19468") AnnotationAssertion( "C1C2CC3(CC1(NCC(N4CCC[C@H]4C#N)=O)CC(C3)C2)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:274901-16-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3642") AnnotationAssertion( "HMDB:HMDB0015596") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "NVP-LAF237") AnnotationAssertion(Annotation( "DrugCentral") "galvus") AnnotationAssertion(Annotation( "DrugCentral") "jalra") AnnotationAssertion(Annotation( "DrugCentral") "vildagliptin HCl") AnnotationAssertion(Annotation( "DrugCentral") "vildagliptin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "xiliarx") AnnotationAssertion( "CHEBI:135285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vildagliptin") SubClassOf( ) # Class: (chlorphenoxamine) AnnotationAssertion( "0") AnnotationAssertion( "C18H22ClNO") AnnotationAssertion( "InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3") AnnotationAssertion( "KKHPNPMTPORSQE-UHFFFAOYSA-N") AnnotationAssertion( "303.827") AnnotationAssertion( "303.13899") AnnotationAssertion( "C(OCCN(C)C)(C)(C1=CC=C(C=C1)Cl)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-38-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:617") AnnotationAssertion( "HMDB:HMDB0240223") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlorphenoxamine hydrochloride") AnnotationAssertion( "CHEBI:135288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorphenoxamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinupramine) AnnotationAssertion( "0") AnnotationAssertion( "C21H24N2") AnnotationAssertion( "InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2") AnnotationAssertion( "JCBQCKFFSPGEDY-UHFFFAOYSA-N") AnnotationAssertion( "304.429") AnnotationAssertion( "304.19395") AnnotationAssertion( "N1(C2=C(CCC3=C1C=CC=C3)C=CC=C2)C4C5CCN(C4)CC5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:31721-17-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2348") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "kevopril") AnnotationAssertion(Annotation( "DrugCentral") "kinupril") AnnotationAssertion(Annotation( "DrugCentral") "quinupramine HCl") AnnotationAssertion(Annotation( "DrugCentral") "quinupramine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "quinupramine monohydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "quinupramine tartrate") AnnotationAssertion( "CHEBI:135292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinupramine") SubClassOf( ) # Class: (mesterolone) AnnotationAssertion( "0") AnnotationAssertion( "C20H32O2") AnnotationAssertion( "InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1") AnnotationAssertion( "UXYRZJKIQKRJCF-TZPFWLJSSA-N") AnnotationAssertion( "304.468") AnnotationAssertion( "304.24023") AnnotationAssertion( "[C@]12([C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CC[C@]1(CC(C[C@@H]2C)=O)[H])[H])[H])C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1424-00-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3342") AnnotationAssertion( "HMDB:HMDB0006036") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "androviron") AnnotationAssertion(Annotation( "DrugCentral") "mesteranum") AnnotationAssertion(Annotation( "DrugCentral") "mestoranum") AnnotationAssertion( "CHEBI:135293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesterolone") SubClassOf( ) # Class: (ibopamine) AnnotationAssertion( "0") AnnotationAssertion( "C17H25NO4") AnnotationAssertion( "InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3") AnnotationAssertion( "WDKXLLJDNUBYCY-UHFFFAOYSA-N") AnnotationAssertion( "307.385") AnnotationAssertion( "307.17836") AnnotationAssertion( "O(C(C(C)C)=O)C1=C(OC(C(C)C)=O)C=C(C=C1)CCNC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:66195-31-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1405") AnnotationAssertion( "HMDB:HMDB0041906") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ibopamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "ibopamine hydrochloride") AnnotationAssertion( "CHEBI:135306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ibopamine") SubClassOf( ) SubClassOf( ) # Class: (moxaverine) AnnotationAssertion( "0") AnnotationAssertion( "C20H21NO2") AnnotationAssertion( "InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3") AnnotationAssertion( "MYCMTMIGRXJNSO-UHFFFAOYSA-N") AnnotationAssertion( "307.387") AnnotationAssertion( "307.15723") AnnotationAssertion( "C(C=1C=2C(=CC(=C(C2)OC)OC)C=C(N1)CC)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:10539-19-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1853") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "eupaverin") AnnotationAssertion( "CHEBI:135307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "moxaverine") SubClassOf( ) # Class: (butamirate) AnnotationAssertion( "0") AnnotationAssertion( "C18H29NO3") AnnotationAssertion( "InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3") AnnotationAssertion( "DDVUMDPCZWBYRA-UHFFFAOYSA-N") AnnotationAssertion( "307.428") AnnotationAssertion( "307.21474") AnnotationAssertion( "C(C(OCCOCCN(CC)CC)=O)(CC)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:18109-80-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:442") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butamirate citrate") AnnotationAssertion(Annotation( "DrugCentral") "butamyrate") AnnotationAssertion(Annotation( "DrugCentral") "butamyrate citrate") AnnotationAssertion( "CHEBI:135310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butamirate") SubClassOf( ) # Class: (sulisobenzone) AnnotationAssertion( "0") AnnotationAssertion( "C14H12O6S") AnnotationAssertion( "InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)") AnnotationAssertion( "CXVGEDCSTKKODG-UHFFFAOYSA-N") AnnotationAssertion( "308.308") AnnotationAssertion( "308.03546") AnnotationAssertion( "C(=O)(C1=CC(S(=O)(=O)O)=C(C=C1O)OC)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4065-45-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3572") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "benzophenone-4") AnnotationAssertion(Annotation( "DrugCentral") "sulisobenzone monosodium") AnnotationAssertion(Annotation( "DrugCentral") "sulisobenzone sodium") AnnotationAssertion( "CHEBI:135312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulisobenzone") SubClassOf( ) # Class: (aminaphthone) AnnotationAssertion( "0") AnnotationAssertion( "C18H15NO4") AnnotationAssertion( "InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3") AnnotationAssertion( "YLMPBJUYFTWHKJ-UHFFFAOYSA-N") AnnotationAssertion( "309.317") AnnotationAssertion( "309.10011") AnnotationAssertion( "OC=1C=2C(C(=C(C1OC(=O)C3=CC=C(C=C3)N)C)O)=CC=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14748-94-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:159") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aminaftone") AnnotationAssertion( "CHEBI:135317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminaphthone") SubClassOf( ) # Class: (gestodene) AnnotationAssertion( "0") AnnotationAssertion( "C21H26O2") AnnotationAssertion( "InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "SIGSPDASOTUPFS-XUDSTZEESA-N") AnnotationAssertion( "310.431") AnnotationAssertion( "310.19328") AnnotationAssertion( "C(C)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])(C=C[C@]2(C#C)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:60282-87-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1291") AnnotationAssertion( "HMDB:HMDB0015668") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "gestinol") AnnotationAssertion( "CHEBI:135323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gestodene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fomocaine) AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO2") AnnotationAssertion( "InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2") AnnotationAssertion( "CVHGCWVMTZWGAY-UHFFFAOYSA-N") AnnotationAssertion( "311.419") AnnotationAssertion( "311.18853") AnnotationAssertion( "C(OC1=CC=CC=C1)C2=CC=C(C=C2)CCCN3CCOCC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17692-39-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3243") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "erbocain") AnnotationAssertion(Annotation( "DrugCentral") "fomocain") AnnotationAssertion(Annotation( "DrugCentral") "fomocaine HCl") AnnotationAssertion(Annotation( "DrugCentral") "fomocaine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "panacain") AnnotationAssertion( "CHEBI:135329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fomocaine") SubClassOf( ) # Class: (lodoxamide) AnnotationAssertion( "0") AnnotationAssertion( "C11H6ClN3O6") AnnotationAssertion( "InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)") AnnotationAssertion( "RVGLGHVJXCETIO-UHFFFAOYSA-N") AnnotationAssertion( "311.635") AnnotationAssertion( "310.99451") AnnotationAssertion( "N(C(C(O)=O)=O)C1=C(Cl)C(NC(C(O)=O)=O)=CC(=C1)C#N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53882-12-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3325") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "U 42585E") AnnotationAssertion(Annotation( "DrugCentral") "U-42,585E") AnnotationAssertion(Annotation( "DrugCentral") "alomide") AnnotationAssertion(Annotation( "DrugCentral") "lodoxamide trometamol") AnnotationAssertion(Annotation( "DrugCentral") "lodoxamide tromethamine") AnnotationAssertion( "CHEBI:135333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lodoxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (demegestone) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1") AnnotationAssertion( "JWAHBTQSSMYISL-MHTWAQMVSA-N") AnnotationAssertion( "312.447") AnnotationAssertion( "312.20893") AnnotationAssertion( "C[C@@]12[C@]([C@]3(C(CC1)=C4C(CC3)=CC(CC4)=O)[H])(CC[C@@]2(C(C)=O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:10116-22-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:803") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "lutionex") AnnotationAssertion( "CHEBI:135339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "demegestone") SubClassOf( ) # Class: (benorilate) AnnotationAssertion( "0") AnnotationAssertion( "C17H15NO5") AnnotationAssertion( "InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)") AnnotationAssertion( "FEJKLNWAOXSSNR-UHFFFAOYSA-N") AnnotationAssertion( "313.305") AnnotationAssertion( "313.09502") AnnotationAssertion( "C(OC1=CC=C(C=C1)NC(C)=O)(=O)C2=C(OC(C)=O)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5003-48-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:310") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "benoral") AnnotationAssertion(Annotation( "DrugCentral") "benortan") AnnotationAssertion(Annotation( "DrugCentral") "benorylate") AnnotationAssertion(Annotation( "DrugCentral") "fenasprate") AnnotationAssertion(Annotation( "DrugCentral") "quinexin") AnnotationAssertion( "CHEBI:135340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benorilate") SubClassOf( ) # Class: (reboxetine) AnnotationAssertion( "0") AnnotationAssertion( "C19H23NO3") AnnotationAssertion( "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1") AnnotationAssertion( "CBQGYUDMJHNJBX-RTBURBONSA-N") AnnotationAssertion( "313.392") AnnotationAssertion( "313.16779") AnnotationAssertion( "[C@](OC1=C(OCC)C=CC=C1)(C2=CC=CC=C2)([C@]3(CNCCO3)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:71620-89-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2361") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "edronax") AnnotationAssertion(Annotation( "DrugCentral") "norebox") AnnotationAssertion(Annotation( "DrugCentral") "reboxetine mesilate") AnnotationAssertion(Annotation( "DrugCentral") "reboxetine mesylate") AnnotationAssertion(Annotation( "DrugCentral") "reboxitine") AnnotationAssertion( "CHEBI:135342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reboxetine") SubClassOf( ) # Class: (oxyfedrine) AnnotationAssertion( "0") AnnotationAssertion( "C19H23NO3") AnnotationAssertion( "InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/t14-,19-/m0/s1") AnnotationAssertion( "GDYUVHBMFVMBAF-LIRRHRJNSA-N") AnnotationAssertion( "313.392") AnnotationAssertion( "313.16779") AnnotationAssertion( "C(CCN[C@H]([C@H](O)C1=CC=CC=C1)C)(=O)C2=CC(OC)=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15687-41-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2030") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxyfedrin") AnnotationAssertion(Annotation( "DrugCentral") "oxyfedrine HCl") AnnotationAssertion(Annotation( "DrugCentral") "oxyfedrine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "oxyphedrine") AnnotationAssertion( "CHEBI:135343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxyfedrine") SubClassOf( ) # Class: (rotigotine) AnnotationAssertion( "0") AnnotationAssertion( "C19H25NOS") AnnotationAssertion( "InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1") AnnotationAssertion( "KFQYTPMOWPVWEJ-INIZCTEOSA-N") AnnotationAssertion( "315.475") AnnotationAssertion( "315.16569") AnnotationAssertion( "OC1=C2C(C[C@H](CC2)N(CCC3=CC=CS3)CCC)=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:99755-59-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2407") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(S)-(-)-Rotigotine") AnnotationAssertion(Annotation( "DrugCentral") "leganto") AnnotationAssertion(Annotation( "DrugCentral") "neupro") AnnotationAssertion( "CHEBI:135351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rotigotine") SubClassOf( ) # Class: (butalamine) AnnotationAssertion( "0") AnnotationAssertion( "C18H28N4O") AnnotationAssertion( "InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)") AnnotationAssertion( "VYWQZAARVNRSTR-UHFFFAOYSA-N") AnnotationAssertion( "316.442") AnnotationAssertion( "316.22631") AnnotationAssertion( "N(CCN(CCCC)CCCC)C1=NC(=NO1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:22131-35-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:440") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "butalamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "butalamine hydrochloride") AnnotationAssertion( "CHEBI:135354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butalamine") SubClassOf( ) SubClassOf( ) # Class: (oxyphenisatine) AnnotationAssertion( "0") AnnotationAssertion( "C20H15NO3") AnnotationAssertion( "InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)") AnnotationAssertion( "SJDACOMXKWHBOW-UHFFFAOYSA-N") AnnotationAssertion( "317.339") AnnotationAssertion( "317.10519") AnnotationAssertion( "O=C1C(C2=C(N1)C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:125-13-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2038") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxyphenisatin") AnnotationAssertion(Annotation( "DrugCentral") "phenolisatin") AnnotationAssertion(Annotation( "DrugCentral") "veripaque") AnnotationAssertion( "CHEBI:135358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxyphenisatine") SubClassOf( ) # Class: (methscopolamine) AnnotationAssertion( "+1") AnnotationAssertion( "C18H24NO4") AnnotationAssertion( "InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1") AnnotationAssertion( "LZCOQTDXKCNBEE-IKIFYQGPSA-N") AnnotationAssertion( "318.388") AnnotationAssertion( "318.16998") AnnotationAssertion( "C[N+]1(C)[C@@H]2[C@H]3[C@@H]([C@H]1C[C@H](C2)OC([C@H](CO)C4=CC=CC=C4)=O)O3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13265-10-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1757") AnnotationAssertion( "HMDB:HMDB0014605") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Methylhyoscine") AnnotationAssertion(Annotation( "DrugCentral") "N-Methylscopolamine") AnnotationAssertion(Annotation( "DrugCentral") "methscopolamine bromide") AnnotationAssertion(Annotation( "DrugCentral") "methscopolamine nitrate") AnnotationAssertion(Annotation( "DrugCentral") "methylscopolamine") AnnotationAssertion(Annotation( "DrugCentral") "methylscopolamine bromide") AnnotationAssertion( "CHEBI:135361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methscopolamine") SubClassOf( ) # Class: (tiemonium) AnnotationAssertion( "+1") AnnotationAssertion( "C18H24NO2S") AnnotationAssertion( "InChI=1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1") AnnotationAssertion( "HJDYAOBDPZQHOD-UHFFFAOYSA-N") AnnotationAssertion( "318.455") AnnotationAssertion( "318.15223") AnnotationAssertion( "C(CC[N+]1(C)CCOCC1)(O)(C2=CC=CS2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6252-92-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2660") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Unii:5y5lz9a0kv") AnnotationAssertion(Annotation( "DrugCentral") "tiemonium iodide") AnnotationAssertion( "CHEBI:135363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiemonium") SubClassOf( ) # Class: (oxetorone) AnnotationAssertion( "0") AnnotationAssertion( "C21H21NO2") AnnotationAssertion( "InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3") AnnotationAssertion( "VZVRZTZPHOHSCK-UHFFFAOYSA-N") AnnotationAssertion( "319.398") AnnotationAssertion( "319.15723") AnnotationAssertion( "C(=C1C2=C(C3=C(O2)C=CC=C3)COC=4C1=CC=CC4)CCN(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:26020-55-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2019") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxetorone fumarate") AnnotationAssertion( "CHEBI:135364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxetorone") SubClassOf( ) # Class: (dihexyverine) AnnotationAssertion( "0") AnnotationAssertion( "C20H35NO2") AnnotationAssertion( "InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2") AnnotationAssertion( "MNSQDVCVWNXBFQ-UHFFFAOYSA-N") AnnotationAssertion( "321.498") AnnotationAssertion( "321.26678") AnnotationAssertion( "C(OCCN1CCCCC1)(=O)C2(CCCCC2)C3CCCCC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:561-77-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:883") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dihexiverine") AnnotationAssertion(Annotation( "DrugCentral") "dihexyverin") AnnotationAssertion( "CHEBI:135367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihexyverine") SubClassOf( ) # Class: (aprindine) AnnotationAssertion( "0") AnnotationAssertion( "C22H30N2") AnnotationAssertion( "InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3") AnnotationAssertion( "NZLBHDRPUJLHCE-UHFFFAOYSA-N") AnnotationAssertion( "322.488") AnnotationAssertion( "322.24090") AnnotationAssertion( "N(CCCN(CC)CC)(C1CC2=C(C1)C=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:37640-71-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:231") AnnotationAssertion( "HMDB:HMDB0015498") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amidonal") AnnotationAssertion(Annotation( "DrugCentral") "aprindin") AnnotationAssertion(Annotation( "DrugCentral") "aprindine HCl") AnnotationAssertion(Annotation( "DrugCentral") "aprindine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "aprinidine") AnnotationAssertion(Annotation( "DrugCentral") "fiboran") AnnotationAssertion( "CHEBI:135370") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aprindine") SubClassOf( ) # Class: (clostebol) AnnotationAssertion( "0") AnnotationAssertion( "C19H27ClO2") AnnotationAssertion( "InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1") AnnotationAssertion( "KCZCIYZKSLLNNH-FBPKJDBXSA-N") AnnotationAssertion( "322.870") AnnotationAssertion( "322.16996") AnnotationAssertion( "C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@H](CC4)O)[H])(CCC1=C(Cl)C(CC2)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1093-58-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3112") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlortestosterone") AnnotationAssertion(Annotation( "DrugCentral") "cholostebol") AnnotationAssertion( "CHEBI:135372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clostebol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyamemazine) AnnotationAssertion( "0") AnnotationAssertion( "C19H21N3S") AnnotationAssertion( "InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3") AnnotationAssertion( "SLFGIOIONGJGRT-UHFFFAOYSA-N") AnnotationAssertion( "323.457") AnnotationAssertion( "323.14562") AnnotationAssertion( "CC(CN(C)C)CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3546-03-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:746") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ciamatil") AnnotationAssertion(Annotation( "DrugCentral") "cianatil") AnnotationAssertion(Annotation( "DrugCentral") "cyamemazin") AnnotationAssertion(Annotation( "DrugCentral") "cyamepromazine") AnnotationAssertion(Annotation( "DrugCentral") "cyamepromezine") AnnotationAssertion( "CHEBI:135379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyamemazine") SubClassOf( ) # Class: (trofosfamide) AnnotationAssertion( "0") AnnotationAssertion( "C9H18Cl3N2O2P") AnnotationAssertion( "InChI=1S/C9H18Cl3N2O2P/c10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12/h1-9H2") AnnotationAssertion( "UMKFEPPTGMDVMI-UHFFFAOYSA-N") AnnotationAssertion( "323.584") AnnotationAssertion( "322.01715") AnnotationAssertion( "N(CCCl)(CCCl)P1(=O)N(CCCl)CCCO1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:22089-22-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2766") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ixoten") AnnotationAssertion(Annotation( "DrugCentral") "trifosfamide") AnnotationAssertion(Annotation( "DrugCentral") "trilofosfamida") AnnotationAssertion(Annotation( "DrugCentral") "trilophosphamide") AnnotationAssertion(Annotation( "DrugCentral") "triphosphamide") AnnotationAssertion(Annotation( "DrugCentral") "trisfosfamide") AnnotationAssertion(Annotation( "DrugCentral") "trofosfamid") AnnotationAssertion(Annotation( "DrugCentral") "trophosphamid") AnnotationAssertion(Annotation( "DrugCentral") "trophosphamide") AnnotationAssertion( "CHEBI:135381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trofosfamide") SubClassOf( ) # Class: (viquidil) AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O2") AnnotationAssertion( "InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3/t14-,15+/m0/s1") AnnotationAssertion( "DKRSEIPLAZTSFD-LSDHHAIUSA-N") AnnotationAssertion( "324.418") AnnotationAssertion( "324.18378") AnnotationAssertion( "C(CC[C@H]1[C@@H](C=C)CNCC1)(=O)C=2C=3C(=CC=C(C3)OC)N=CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:84-55-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3646") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chinicine") AnnotationAssertion(Annotation( "DrugCentral") "desclidium") AnnotationAssertion(Annotation( "DrugCentral") "mequiverine") AnnotationAssertion(Annotation( "DrugCentral") "quinotoxine") AnnotationAssertion(Annotation( "DrugCentral") "quinotoxol") AnnotationAssertion( "CHEBI:135385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "viquidil") SubClassOf( ) # Class: (difemerine) AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO3") AnnotationAssertion( "InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3") AnnotationAssertion( "WJIZVQNUJVMJAZ-UHFFFAOYSA-N") AnnotationAssertion( "327.418") AnnotationAssertion( "327.18344") AnnotationAssertion( "C=1(C(C(=O)OC(CN(C)C)(C)C)(C=2C=CC=CC2)O)C=CC=CC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:80387-96-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:877") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "difemerin") AnnotationAssertion(Annotation( "DrugCentral") "difemerine HCl") AnnotationAssertion(Annotation( "DrugCentral") "difemerine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "luostyl") AnnotationAssertion( "CHEBI:135397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "difemerine") SubClassOf( ) # Class: (norelgestromin) AnnotationAssertion( "0") AnnotationAssertion( "C21H29NO2") AnnotationAssertion( "InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "ISHXLNHNDMZNMC-XUDSTZEESA-N") AnnotationAssertion( "327.461") AnnotationAssertion( "327.21983") AnnotationAssertion( "C(C)[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(CC3)=CC(CC4)=NO)[H])[H])[H])(CC[C@]2(C#C)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53016-31-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1959") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "17-Deacetylnorgestimate") AnnotationAssertion(Annotation( "DrugCentral") "18-Methylnorethindrone oxime") AnnotationAssertion(Annotation( "DrugCentral") "BRN 4202099") AnnotationAssertion(Annotation( "DrugCentral") "Levonorgestrel oxime") AnnotationAssertion(Annotation( "DrugCentral") "progestin norelgestromin") AnnotationAssertion( "CHEBI:135398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norelgestromin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tifenamil) AnnotationAssertion( "0") AnnotationAssertion( "C20H25NOS") AnnotationAssertion( "InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3") AnnotationAssertion( "WHLUQAYNVOGZST-UHFFFAOYSA-N") AnnotationAssertion( "327.485") AnnotationAssertion( "327.16569") AnnotationAssertion( "C(C(SCCN(CC)CC)=O)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:82-99-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2641") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thiphenamil") AnnotationAssertion(Annotation( "DrugCentral") "thiphenamil HCl") AnnotationAssertion(Annotation( "DrugCentral") "thiphenamil hydrochloride") AnnotationAssertion( "CHEBI:135399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tifenamil") SubClassOf( ) # Class: (promestriene) AnnotationAssertion( "0") AnnotationAssertion( "C22H32O2") AnnotationAssertion( "InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1") AnnotationAssertion( "IUWKNLFTJBHTSD-AANPDWTMSA-N") AnnotationAssertion( "328.489") AnnotationAssertion( "328.24023") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](CC1)(C4=C(CC3)C=C(C=C4)OCCC)[H])[H])(CC[C@@H]2OC)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:39219-28-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4023") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "promestriene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flumethiazide) AnnotationAssertion( "0") AnnotationAssertion( "C8H6F3N3O4S2") AnnotationAssertion( "InChI=1S/C8H6F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-3H,(H,13,14)(H2,12,15,16)") AnnotationAssertion( "RGUQWGXAYZNLMI-UHFFFAOYSA-N") AnnotationAssertion( "329.279") AnnotationAssertion( "328.97518") AnnotationAssertion( "O=S1(=O)C2=C(C=C(C(=C2)S(N)(=O)=O)C(F)(F)F)N=CN1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:148-56-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1199") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flumethiazid") AnnotationAssertion(Annotation( "DrugCentral") "flumetiazid") AnnotationAssertion(Annotation( "DrugCentral") "trifluoromethylthiazide") AnnotationAssertion( "CHEBI:135404") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flumethiazide") SubClassOf( ) # Class: (bornaprine) AnnotationAssertion( "0") AnnotationAssertion( "C21H31NO2") AnnotationAssertion( "InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3") AnnotationAssertion( "BDNMABJZSXTKAQ-UHFFFAOYSA-N") AnnotationAssertion( "329.477") AnnotationAssertion( "329.23548") AnnotationAssertion( "C(OCCCN(CC)CC)(=O)C1(C2CC(C1)CC2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:20448-86-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:390") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bornaprine HCl") AnnotationAssertion(Annotation( "DrugCentral") "bornaprine hydrochloride") AnnotationAssertion( "CHEBI:135406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bornaprine") SubClassOf( ) # Class: (oxitropium) AnnotationAssertion( "+1") AnnotationAssertion( "C19H26NO4") AnnotationAssertion( "InChI=1S/C19H26NO4/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3/q+1/t13-,14-,15-,16+,17-,18+,20?/m1/s1") AnnotationAssertion( "NVOYVOBDTVTBDX-PMEUIYRNSA-N") AnnotationAssertion( "332.415") AnnotationAssertion( "332.18563") AnnotationAssertion( "C(C)[N+]1(C)[C@H]2[C@@H]3[C@H]([C@@H]1C[C@@H](C2)OC([C@H](CO)C4=CC=CC=C4)=O)O3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:99571-64-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2022") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxitropium bromide") AnnotationAssertion(Annotation( "DrugCentral") "oxitropium iodide") AnnotationAssertion(Annotation( "DrugCentral") "oxytropium bromide") AnnotationAssertion( "CHEBI:135418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxitropium") SubClassOf( ) # Class: (tropatepine) AnnotationAssertion( "0") AnnotationAssertion( "C22H23NS") AnnotationAssertion( "InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3") AnnotationAssertion( "JOQKFRLFXDPXHX-UHFFFAOYSA-N") AnnotationAssertion( "333.492") AnnotationAssertion( "333.15512") AnnotationAssertion( "CN1C2(CC(CC1(CC2)[H])=C3C=4C(CSC5=C3C=CC=C5)=CC=CC4)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27574-24-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2772") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "lepticur") AnnotationAssertion(Annotation( "DrugCentral") "tropatepine hydrochloride") AnnotationAssertion( "CHEBI:135419") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropatepine") SubClassOf( ) # Class: (tetroxoprim) AnnotationAssertion( "0") AnnotationAssertion( "C16H22N4O4") AnnotationAssertion( "InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)") AnnotationAssertion( "WSWJIZXMAUYHOE-UHFFFAOYSA-N") AnnotationAssertion( "334.371") AnnotationAssertion( "334.16411") AnnotationAssertion( "O(CCOC)C1=C(OC)C=C(C=C1OC)CC=2C(N)=NC(=NC2)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53808-87-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2615") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "piritrexin") AnnotationAssertion( "CHEBI:135420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetroxoprim") SubClassOf( ) # Class: (progabide) AnnotationAssertion( "0") AnnotationAssertion( "C17H16ClFN2O2") AnnotationAssertion( "InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)") AnnotationAssertion( "IBALRBWGSVJPAP-UHFFFAOYSA-N") AnnotationAssertion( "334.773") AnnotationAssertion( "334.08843") AnnotationAssertion( "C(=NCCCC(N)=O)(C1=C(O)C=CC(=C1)F)C2=CC=C(C=C2)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:62666-20-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2278") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "gabren") AnnotationAssertion(Annotation( "DrugCentral") "gabrene") AnnotationAssertion(Annotation( "DrugCentral") "halogabide") AnnotationAssertion( "CHEBI:135422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "progabide") SubClassOf( ) # Class: (sulfachrysoidine) AnnotationAssertion( "0") AnnotationAssertion( "C13H13N5O4S") AnnotationAssertion( "InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)/b18-17+") AnnotationAssertion( "ZELCNSAUMHNSSU-ISLYRVAYSA-N") AnnotationAssertion( "335.340") AnnotationAssertion( "335.06883") AnnotationAssertion( "N(=N/C1=CC=C(C=C1)S(N)(=O)=O)\\C2=C(C(O)=O)C=C(C=C2N)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:485-41-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3559") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "carboxysulfamidochrysoidine") AnnotationAssertion(Annotation( "DrugCentral") "collubiazol") AnnotationAssertion(Annotation( "DrugCentral") "rubiazol") AnnotationAssertion(Annotation( "DrugCentral") "rubiazole") AnnotationAssertion(Annotation( "DrugCentral") "sulfachrysoidin") AnnotationAssertion( "CHEBI:135423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfachrysoidine") SubClassOf( ) # Class: (oxeladin) AnnotationAssertion( "0") AnnotationAssertion( "C20H33NO3") AnnotationAssertion( "InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3") AnnotationAssertion( "IQADUMSPOQKAAO-UHFFFAOYSA-N") AnnotationAssertion( "335.482") AnnotationAssertion( "335.24604") AnnotationAssertion( "C(C(OCCOCCN(CC)CC)=O)(CC)(CC)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:468-61-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2018") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oxeladin citrate") AnnotationAssertion( "CHEBI:135424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxeladin") SubClassOf( ) # Class: (nifurzide) AnnotationAssertion( "0") AnnotationAssertion( "C12H8N4O6S") AnnotationAssertion( "InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+") AnnotationAssertion( "IDUMOVRJNBNOTR-BIZLIJPVSA-N") AnnotationAssertion( "336.282") AnnotationAssertion( "336.01646") AnnotationAssertion( "C(N/N=C/C=C/C=1OC(=CC1)[N+]([O-])=O)(=O)C=2SC(=CC2)[N+]([O-])=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:39978-42-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1931") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ricridene") AnnotationAssertion( "CHEBI:135428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nifurzide") SubClassOf( ) SubClassOf( ) # Class: (buzepide metiodide) AnnotationAssertion( "An organic iodide salt of buzepide. It is a component of the antispasmodic drug vesadol.") AnnotationAssertion( "0") AnnotationAssertion( "C23H31N2O.I") AnnotationAssertion( "InChI=1S/C23H30N2O.HI/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26);1H") AnnotationAssertion( "HMFBCJNMIYZRKQ-UHFFFAOYSA-N") AnnotationAssertion( "478.418") AnnotationAssertion( "478.14811") AnnotationAssertion( "[I-].C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15351-05-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19720509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20363602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21030222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2672998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:748591") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methylazepanium iodide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylazepan-1-ium iodide") AnnotationAssertion(Annotation( "ChEBI") "1-(3-carbamoyl-3,3-diphenylpropyl)hexahydro-1-methylazepinium iodide") AnnotationAssertion(Annotation( "IUPAC") "1-(4-amino-4-oxo-3,3-diphenylbutyl)-1-methylazepan-1-ium iodide") AnnotationAssertion(Annotation( "ChemIDplus") "F.I. 6146") AnnotationAssertion(Annotation( "ChemIDplus") "FI 6146") AnnotationAssertion(Annotation( "ChEBI") "N-(3,3-diphenyl-3-carbamoylpropyl)-N-methylperhydroazepinium iodide") AnnotationAssertion(Annotation( "ChemIDplus") "Spactin") AnnotationAssertion(Annotation( "ChemIDplus") "buzepide methiodide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buzepide metiodide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buzepidi metiodidum") AnnotationAssertion(Annotation( "DrugCentral") "difexamide methiodide") AnnotationAssertion(Annotation( "DrugCentral") "diphexamide iodomethylate") AnnotationAssertion(Annotation( "ChemIDplus") "diphexamide methiodide") AnnotationAssertion(Annotation( "DrugCentral") "metazepium iodide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metiodure de buzepide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metioduro de buzepida") AnnotationAssertion( "CHEBI:135429") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buzepide metiodide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propanidid) AnnotationAssertion( "0") AnnotationAssertion( "C18H27NO5") AnnotationAssertion( "InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3") AnnotationAssertion( "KEJXLQUPYHWCNM-UHFFFAOYSA-N") AnnotationAssertion( "337.411") AnnotationAssertion( "337.18892") AnnotationAssertion( "O(CC(N(CC)CC)=O)C1=C(OC)C=C(C=C1)CC(OCCC)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1421-14-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3494") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "epontol") AnnotationAssertion(Annotation( "DrugCentral") "fabantol") AnnotationAssertion(Annotation( "DrugCentral") "propanidide") AnnotationAssertion(Annotation( "DrugCentral") "propantan") AnnotationAssertion(Annotation( "DrugCentral") "sombrevin") AnnotationAssertion( "CHEBI:135432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propanidid") SubClassOf( ) # Class: (pargeverine) AnnotationAssertion( "0") AnnotationAssertion( "C21H23NO3") AnnotationAssertion( "InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3") AnnotationAssertion( "QNPHCSSJLHAKSA-UHFFFAOYSA-N") AnnotationAssertion( "337.413") AnnotationAssertion( "337.16779") AnnotationAssertion( "C(C(OCCN(C)C)=O)(OCC#C)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13479-13-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2064") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pargeverine HCl") AnnotationAssertion(Annotation( "DrugCentral") "pargeverine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "propinox") AnnotationAssertion(Annotation( "DrugCentral") "propinox hydrochloride") AnnotationAssertion( "CHEBI:135433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pargeverine") SubClassOf( ) # Class: (pirisudanol) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2O6") AnnotationAssertion( "InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3") AnnotationAssertion( "KTOAWCPDBUCJED-UHFFFAOYSA-N") AnnotationAssertion( "340.372") AnnotationAssertion( "340.16344") AnnotationAssertion( "C(OC(CCC(OCCN(C)C)=O)=O)C=1C(CO)=C(O)C(=NC1)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:33605-94-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2205") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pyrisuccideanol") AnnotationAssertion( "CHEBI:135442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pirisudanol") SubClassOf( ) # Class: (poldine) AnnotationAssertion( "+1") AnnotationAssertion( "C21H26NO3") AnnotationAssertion( "InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1") AnnotationAssertion( "CQRKVVAGMJJJSR-UHFFFAOYSA-N") AnnotationAssertion( "340.437") AnnotationAssertion( "340.19072") AnnotationAssertion( "C(C(OCC1([N+](C)(C)CCC1)[H])=O)(O)(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:596-50-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2226") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "poldine methylsulfate") AnnotationAssertion(Annotation( "DrugCentral") "poldine methylsulphate") AnnotationAssertion(Annotation( "DrugCentral") "poldine metilsulfate") AnnotationAssertion( "CHEBI:135443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poldine") SubClassOf( ) # Class: (canrenone) AnnotationAssertion( "0") AnnotationAssertion( "C22H28O3") AnnotationAssertion( "InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1") AnnotationAssertion( "UJVLDDZCTMKXJK-WNHSNXHDSA-N") AnnotationAssertion( "340.457") AnnotationAssertion( "340.20384") AnnotationAssertion( "C[C@@]12[C@]3(CC[C@]1([C@]4([C@](CC2)([C@]5(C)C(C=C4)=CC(CC5)=O)[H])[H])[H])OC(CC3)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:976-71-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:478") AnnotationAssertion( "HMDB:HMDB0003033") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aldadiene") AnnotationAssertion(Annotation( "DrugCentral") "phanurane") AnnotationAssertion( "CHEBI:135445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canrenone") SubClassOf( ) # Class: (medrogestone) AnnotationAssertion( "0") AnnotationAssertion( "C23H32O2") AnnotationAssertion( "InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1") AnnotationAssertion( "HCFSGRMEEXUOSS-JXEXPEPMSA-N") AnnotationAssertion( "340.500") AnnotationAssertion( "340.24023") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(C(=C3)C)=CC(CC4)=O)[H])[H])(CC[C@@]2(C(C)=O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:977-79-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1657") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "medrogesterone") AnnotationAssertion(Annotation( "DrugCentral") "metrogestone") AnnotationAssertion( "CHEBI:135446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medrogestone") SubClassOf( ) # Class: (fenetylline) AnnotationAssertion( "0") AnnotationAssertion( "C18H23N5O2") AnnotationAssertion( "InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3") AnnotationAssertion( "NMCHYWGKBADVMK-UHFFFAOYSA-N") AnnotationAssertion( "341.408") AnnotationAssertion( "341.18518") AnnotationAssertion( "C(CNC(CC1=CC=CC=C1)C)N2C3=C(N=C2)N(C)C(N(C3=O)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3736-08-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1149") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenethylene") AnnotationAssertion(Annotation( "DrugCentral") "fenethylline") AnnotationAssertion(Annotation( "DrugCentral") "fenethylline HCl") AnnotationAssertion(Annotation( "DrugCentral") "fenethylline hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "fenetyllin") AnnotationAssertion(Annotation( "DrugCentral") "phenethylline") AnnotationAssertion(Annotation( "DrugCentral") "theophyllineethylamphetamine") AnnotationAssertion( "CHEBI:135451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenetylline") SubClassOf( ) # Class: (piketoprofen) AnnotationAssertion( "0") AnnotationAssertion( "C22H20N2O2") AnnotationAssertion( "InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)") AnnotationAssertion( "ASFKKFRSMGBFRO-UHFFFAOYSA-N") AnnotationAssertion( "344.407") AnnotationAssertion( "344.15248") AnnotationAssertion( "C(=O)(C1=CC(C(C(NC2=CC(C)=CC=N2)=O)C)=CC=C1)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:60576-13-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2165") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "calmatel") AnnotationAssertion( "CHEBI:135455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piketoprofen") SubClassOf( ) # Class: (chlorproethazine) AnnotationAssertion( "0") AnnotationAssertion( "C19H23ClN2S") AnnotationAssertion( "InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3") AnnotationAssertion( "DBOUGBAQLIXZLV-UHFFFAOYSA-N") AnnotationAssertion( "346.919") AnnotationAssertion( "346.12705") AnnotationAssertion( "CCN(CC)CCCN1C2=CC=CC=C2SC3=C1C=C(Cl)C=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:84-01-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:619") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-Chloro-10-(3-diethylaminopropyl)phenothiazine") AnnotationAssertion(Annotation( "DrugCentral") "RP 4909") AnnotationAssertion( "CHEBI:135464") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorproethazine") SubClassOf( ) # Class: (fedrilate) AnnotationAssertion( "0") AnnotationAssertion( "C20H29NO4") AnnotationAssertion( "InChI=1S/C20H29NO4/c1-17(7-10-21-11-15-24-16-12-21)25-19(22)20(8-13-23-14-9-20)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3") AnnotationAssertion( "RDEOYUSTRWNWLX-UHFFFAOYSA-N") AnnotationAssertion( "347.449") AnnotationAssertion( "347.20966") AnnotationAssertion( "C(OC(CCN1CCOCC1)C)(=O)C2(CCOCC2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:23271-74-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1139") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "phenhydropyxylate") AnnotationAssertion( "CHEBI:135468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fedrilate") SubClassOf( ) # Class: (indoramin) AnnotationAssertion( "0") AnnotationAssertion( "C22H25N3O") AnnotationAssertion( "InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)") AnnotationAssertion( "JXZZEXZZKAWDSP-UHFFFAOYSA-N") AnnotationAssertion( "347.454") AnnotationAssertion( "347.19976") AnnotationAssertion( "C(CN1CCC(CC1)NC(=O)C2=CC=CC=C2)C=3C4=C(NC3)C=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:26844-12-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1443") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Wy 21901") AnnotationAssertion(Annotation( "DrugCentral") "Wy-21901") AnnotationAssertion(Annotation( "DrugCentral") "Wy21901") AnnotationAssertion(Annotation( "DrugCentral") "indoramine") AnnotationAssertion( "CHEBI:135470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indoramin") SubClassOf( ) # Class: (dipipanone) AnnotationAssertion( "0") AnnotationAssertion( "C24H31NO") AnnotationAssertion( "InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3") AnnotationAssertion( "SVDHSZFEQYXRDC-UHFFFAOYSA-N") AnnotationAssertion( "349.510") AnnotationAssertion( "349.24056") AnnotationAssertion( "C(CC(C)N1CCCCC1)(C(CC)=O)(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:467-83-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:921") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dipipanon") AnnotationAssertion(Annotation( "DrugCentral") "piperidylamidone") AnnotationAssertion( "CHEBI:135479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipipanone") SubClassOf( ) # Class: (disofenin) AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O5") AnnotationAssertion( "InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)") AnnotationAssertion( "UDUSOMRJOPCWHT-UHFFFAOYSA-N") AnnotationAssertion( "350.410") AnnotationAssertion( "350.18417") AnnotationAssertion( "N(C(CN(CC(O)=O)CC(O)=O)=O)C1=C(C(C)C)C=CC=C1C(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:65717-97-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3161") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DISIDA") AnnotationAssertion( "CHEBI:135480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disofenin") SubClassOf( ) # Class: (pipoxolan) AnnotationAssertion( "0") AnnotationAssertion( "C22H25NO3") AnnotationAssertion( "InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2") AnnotationAssertion( "DXSUDONPFZKWOO-UHFFFAOYSA-N") AnnotationAssertion( "351.440") AnnotationAssertion( "351.18344") AnnotationAssertion( "O=C1C(OC(O1)CCN2CCCCC2)(C3=CC=CC=C3)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:23744-24-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2194") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135483") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pipoxolan") SubClassOf( ) # Class: (acetylmethadol) AnnotationAssertion( "0") AnnotationAssertion( "C23H31NO2") AnnotationAssertion( "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3") AnnotationAssertion( "XBMIVRRWGCYBTQ-UHFFFAOYSA-N") AnnotationAssertion( "353.499") AnnotationAssertion( "353.23548") AnnotationAssertion( "C(C(OC(C)=O)CC)(CC(N(C)C)C)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:509-74-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1729") AnnotationAssertion( "HMDB:HMDB0015502") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acemethadone") AnnotationAssertion(Annotation( "DrugCentral") "acetmethadon") AnnotationAssertion(Annotation( "DrugCentral") "acetylmethadone") AnnotationAssertion(Annotation( "DrugCentral") "methadyl") AnnotationAssertion(Annotation( "DrugCentral") "methadyl acetate") AnnotationAssertion( "CHEBI:135491") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylmethadol") SubClassOf( ) # Class: (butizide) AnnotationAssertion( "0") AnnotationAssertion( "C11H16ClN3O4S2") AnnotationAssertion( "InChI=1S/C11H16ClN3O4S2/c1-6(2)3-11-14-8-4-7(12)9(20(13,16)17)5-10(8)21(18,19)15-11/h4-6,11,14-15H,3H2,1-2H3,(H2,13,16,17)") AnnotationAssertion( "HGBFRHCDYZJRAO-UHFFFAOYSA-N") AnnotationAssertion( "353.848") AnnotationAssertion( "353.02708") AnnotationAssertion( "O=S1(=O)C2=C(NC(N1)CC(C)C)C=C(C(=C2)S(N)(=O)=O)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2043-38-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:446") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "buthiazide") AnnotationAssertion(Annotation( "DrugCentral") "butizid") AnnotationAssertion(Annotation( "DrugCentral") "isobutylhydrochlorothiazide") AnnotationAssertion(Annotation( "DrugCentral") "thiabutazide") AnnotationAssertion( "CHEBI:135492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butizide") SubClassOf( ) # Class: (quinfamide) AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl2NO4") AnnotationAssertion( "InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2") AnnotationAssertion( "SBJGFIXQRZOVTO-UHFFFAOYSA-N") AnnotationAssertion( "354.185") AnnotationAssertion( "353.02216") AnnotationAssertion( "C(C(Cl)Cl)(=O)N1C=2C(=CC(=CC2)OC(=O)C3=CC=CO3)CCC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:62265-68-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2344") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amenide") AnnotationAssertion(Annotation( "DrugCentral") "amenox") AnnotationAssertion( "CHEBI:135493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinfamide") SubClassOf( ) # Class: (eprozinol) AnnotationAssertion( "0") AnnotationAssertion( "C22H30N2O2") AnnotationAssertion( "InChI=1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3") AnnotationAssertion( "QSRHLIUOSXVKTG-UHFFFAOYSA-N") AnnotationAssertion( "354.487") AnnotationAssertion( "354.23073") AnnotationAssertion( "C(CN1CCN(CC1)CCC(O)C2=CC=CC=C2)(OC)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:32665-36-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1038") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "eprozinol dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "eupneron") AnnotationAssertion( "CHEBI:135497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprozinol") SubClassOf( ) # Class: (xipamide) AnnotationAssertion( "0") AnnotationAssertion( "C15H15ClN2O4S") AnnotationAssertion( "InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)") AnnotationAssertion( "MTZBBNMLMNBNJL-UHFFFAOYSA-N") AnnotationAssertion( "354.810") AnnotationAssertion( "354.04411") AnnotationAssertion( "C(NC1=C(C)C=CC=C1C)(=O)C2=CC(S(N)(=O)=O)=C(C=C2O)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14293-44-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2853") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chronexan") AnnotationAssertion(Annotation( "DrugCentral") "diurex") AnnotationAssertion(Annotation( "DrugCentral") "diurexan") AnnotationAssertion( "CHEBI:135499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xipamide") SubClassOf( ) # Class: (niaprazine) AnnotationAssertion( "0") AnnotationAssertion( "C20H25FN4O") AnnotationAssertion( "InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)") AnnotationAssertion( "RSKQGBFMNPDPLR-UHFFFAOYSA-N") AnnotationAssertion( "356.438") AnnotationAssertion( "356.20124") AnnotationAssertion( "C(CC(NC(=O)C=1C=CC=NC1)C)N2CCN(CC2)C3=CC=C(C=C3)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27367-90-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1908") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "niaprazine trihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "nopron") AnnotationAssertion( "CHEBI:135505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "niaprazine") SubClassOf( ) # Class: (quinestradol) AnnotationAssertion( "0") AnnotationAssertion( "C23H32O3") AnnotationAssertion( "InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1") AnnotationAssertion( "ODYKCPYPRCJXLY-PZORDLPLSA-N") AnnotationAssertion( "356.499") AnnotationAssertion( "356.23514") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](CC1)(C4=C(CC3)C=C(C=C4)OC5CCCC5)[H])[H])(C[C@H]([C@@H]2O)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1169-79-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2341") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "quinestradiol") AnnotationAssertion( "CHEBI:135506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinestradol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dopexamine) AnnotationAssertion( "0") AnnotationAssertion( "C22H32N2O2") AnnotationAssertion( "InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2") AnnotationAssertion( "RYBJORHCUPVNMB-UHFFFAOYSA-N") AnnotationAssertion( "356.503") AnnotationAssertion( "356.24638") AnnotationAssertion( "C(CNCCCCCCNCCC1=CC=CC=C1)C2=CC(O)=C(C=C2)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:86197-47-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:948") AnnotationAssertion( "HMDB:HMDB0041882") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopexamine") SubClassOf( ) # Class: (cafedrine) AnnotationAssertion( "0") AnnotationAssertion( "C18H23N5O3") AnnotationAssertion( "InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1") AnnotationAssertion( "UJSKUDDDPKGBJY-WFASDCNBSA-N") AnnotationAssertion( "357.408") AnnotationAssertion( "357.18009") AnnotationAssertion( "C(CN[C@H]([C@H](O)C1=CC=CC=C1)C)N2C3=C(N=C2)N(C)C(N(C3=O)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:58166-83-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:462") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(-)-Cafedrine") AnnotationAssertion(Annotation( "DrugCentral") "l-Cafedrine") AnnotationAssertion( "CHEBI:135510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cafedrine") SubClassOf( ) # Class: (bendamustine) AnnotationAssertion( "0") AnnotationAssertion( "C16H21Cl2N3O2") AnnotationAssertion( "InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)") AnnotationAssertion( "YTKUWDBFDASYHO-UHFFFAOYSA-N") AnnotationAssertion( "358.263") AnnotationAssertion( "357.10108") AnnotationAssertion( "CN1C=2C(N=C1CCCC(O)=O)=CC(=CC2)N(CCCl)CCCl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:16506-27-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:302") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bendamustine HCl") AnnotationAssertion(Annotation( "DrugCentral") "bendamustine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "treanda") AnnotationAssertion( "CHEBI:135515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bendamustine") SubClassOf( ) # Class: (dimethoxanate) AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2O3S") AnnotationAssertion( "InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3") AnnotationAssertion( "OOVJCSPCMCAXEX-UHFFFAOYSA-N") AnnotationAssertion( "358.456") AnnotationAssertion( "358.13511") AnnotationAssertion( "CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=C1C=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:477-93-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:905") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cotrane") AnnotationAssertion(Annotation( "DrugCentral") "tussidin") AnnotationAssertion( "CHEBI:135517") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethoxanate") SubClassOf( ) # Class: (cyclomethycaine) AnnotationAssertion( "0") AnnotationAssertion( "C22H33NO3") AnnotationAssertion( "InChI=1S/C22H33NO3/c1-18-8-5-6-15-23(18)16-7-17-25-22(24)19-11-13-21(14-12-19)26-20-9-3-2-4-10-20/h11-14,18,20H,2-10,15-17H2,1H3") AnnotationAssertion( "YLRNESBGEGGQBK-UHFFFAOYSA-N") AnnotationAssertion( "359.503") AnnotationAssertion( "359.24604") AnnotationAssertion( "CC1CCCCN1CCCOC(=O)C2=CC=C(OC3CCCCC3)C=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:139-62-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3123") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyclomethycaine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "topocaine") AnnotationAssertion( "CHEBI:135520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclomethycaine") SubClassOf( ) # Class: (captodiame) AnnotationAssertion( "0") AnnotationAssertion( "C21H29NS2") AnnotationAssertion( "InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3") AnnotationAssertion( "IZLPZXSZLLELBJ-UHFFFAOYSA-N") AnnotationAssertion( "359.595") AnnotationAssertion( "359.17414") AnnotationAssertion( "C(SCCN(C)C)(C1=CC=C(C=C1)SCCCC)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:486-17-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:483") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "captodiam") AnnotationAssertion(Annotation( "DrugCentral") "captodiamin") AnnotationAssertion(Annotation( "DrugCentral") "captodiamine") AnnotationAssertion(Annotation( "DrugCentral") "captodiamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "captodiamine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "captodramin") AnnotationAssertion(Annotation( "DrugCentral") "captodramine") AnnotationAssertion( "CHEBI:135521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "captodiame") SubClassOf( ) # Class: (cetalkonium chloride) AnnotationAssertion( "+1") AnnotationAssertion( "C25H46N") AnnotationAssertion( "InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1") AnnotationAssertion( "QDYLMAYUEZBUFO-UHFFFAOYSA-N") AnnotationAssertion( "360.640") AnnotationAssertion( "360.36248") AnnotationAssertion( "C([N+](CCCCCCCCCCCCCCCC)(C)C)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:122-18-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3078") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "benzaletas") AnnotationAssertion(Annotation( "DrugCentral") "benzylcetyldimethylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "benzyldimethylcetylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "benzyldimethylhexadecylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "benzylhexadecyldimethylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "cetylbenzyldimethylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "cetyldimethylbenzylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "cetylon") AnnotationAssertion(Annotation( "DrugCentral") "dimethylbenzylcetylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "dimethylbenzylhexadecylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "hexadecylbenzyldimethylammonium chloride") AnnotationAssertion(Annotation( "DrugCentral") "hexadecyldimethylbenzylammonium chloride") AnnotationAssertion( "CHEBI:135523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cetalkonium chloride") SubClassOf( ) # Class: (carbocromen) AnnotationAssertion( "0") AnnotationAssertion( "C20H27NO5") AnnotationAssertion( "InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3") AnnotationAssertion( "KLOIYEQEVSIOOO-UHFFFAOYSA-N") AnnotationAssertion( "361.433") AnnotationAssertion( "361.18892") AnnotationAssertion( "CC=1C=2C(=CC(=CC2)OCC(OCC)=O)OC(C1CCN(CC)CC)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:804-10-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3098") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "carbochromen") AnnotationAssertion(Annotation( "DrugCentral") "carbochromene") AnnotationAssertion(Annotation( "DrugCentral") "carbocromene") AnnotationAssertion(Annotation( "DrugCentral") "chromonar") AnnotationAssertion(Annotation( "DrugCentral") "chromonar HCl") AnnotationAssertion(Annotation( "DrugCentral") "chromonar hydrochloride") AnnotationAssertion( "CHEBI:135525") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbocromen") SubClassOf( ) # Class: (phthalylsulfacetamide) AnnotationAssertion( "0") AnnotationAssertion( "C16H14N2O6S") AnnotationAssertion( "InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)") AnnotationAssertion( "SNWQKAWITMVCQW-UHFFFAOYSA-N") AnnotationAssertion( "362.359") AnnotationAssertion( "362.05726") AnnotationAssertion( "C(NC1=CC=C(C=C1)S(NC(C)=O)(=O)=O)(=O)C2=C(C(O)=O)C=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:131-69-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2157") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "enterocid") AnnotationAssertion(Annotation( "DrugCentral") "enterosulfamid") AnnotationAssertion(Annotation( "DrugCentral") "enterosulfon") AnnotationAssertion(Annotation( "DrugCentral") "ftalicetimida") AnnotationAssertion(Annotation( "DrugCentral") "phthaloylsulfacetamide") AnnotationAssertion(Annotation( "DrugCentral") "phthalylsulfacetamide sodium") AnnotationAssertion(Annotation( "DrugCentral") "sulphalyl") AnnotationAssertion(Annotation( "DrugCentral") "talicetimida") AnnotationAssertion(Annotation( "DrugCentral") "thalocid") AnnotationAssertion( "CHEBI:135528") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalylsulfacetamide") SubClassOf( ) # Class: (solifenacin) AnnotationAssertion( "0") AnnotationAssertion( "C23H26N2O2") AnnotationAssertion( "InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1") AnnotationAssertion( "FBOUYBDGKBSUES-VXKWHMMOSA-N") AnnotationAssertion( "362.466") AnnotationAssertion( "362.19943") AnnotationAssertion( "C(O[C@@H]1C2CCN(C1)CC2)(=O)N3[C@H](C=4C(CC3)=CC=CC4)C5=CC=CC=C5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:242478-37-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2457") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "YM-67905") AnnotationAssertion(Annotation( "DrugCentral") "YM-905") AnnotationAssertion(Annotation( "DrugCentral") "solifenacin succinate") AnnotationAssertion(Annotation( "DrugCentral") "vesicare") AnnotationAssertion( "CHEBI:135530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "solifenacin") SubClassOf( ) # Class: (dexetimide) AnnotationAssertion( "0") AnnotationAssertion( "C23H26N2O2") AnnotationAssertion( "InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1") AnnotationAssertion( "LQQIVYSCPWCSSD-HSZRJFAPSA-N") AnnotationAssertion( "362.466") AnnotationAssertion( "362.19943") AnnotationAssertion( "O=C1[C@@](CCC(N1)=O)(C2CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:21888-98-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:831") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dexbenzetimide") AnnotationAssertion( "CHEBI:135531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexetimide") SubClassOf( ) # Class: (talinolol) AnnotationAssertion( "0") AnnotationAssertion( "C20H33N3O3") AnnotationAssertion( "InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)") AnnotationAssertion( "MXFWWQICDIZSOA-UHFFFAOYSA-N") AnnotationAssertion( "363.495") AnnotationAssertion( "363.25219") AnnotationAssertion( "O(CC(CNC(C)(C)C)O)C1=CC=C(C=C1)NC(NC2CCCCC2)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57460-41-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2557") AnnotationAssertion( "HMDB:HMDB0042020") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Talinolol") AnnotationAssertion(Annotation( "DrugCentral") "cordanum") AnnotationAssertion(Annotation( "DrugCentral") "racemic talinolol") AnnotationAssertion( "CHEBI:135533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "talinolol") SubClassOf( ) # Class: (lapyrium chloride) AnnotationAssertion( "+1") AnnotationAssertion( "C21H35N2O3") AnnotationAssertion( "InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1") AnnotationAssertion( "UGJWZYARKOFRDB-UHFFFAOYSA-O") AnnotationAssertion( "363.515") AnnotationAssertion( "363.26422") AnnotationAssertion( "C(C(NCCOC(CCCCCCCCCCC)=O)=O)[N+]=1C=CC=CC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:6272-74-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3314") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "lapirium chloride") AnnotationAssertion(Annotation( "DrugCentral") "lapyrium") AnnotationAssertion( "CHEBI:135534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lapyrium chloride") SubClassOf( ) # Class: (etofibrate) AnnotationAssertion( "0") AnnotationAssertion( "C18H18ClNO5") AnnotationAssertion( "InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3") AnnotationAssertion( "XXRVYAFBUDSLJX-UHFFFAOYSA-N") AnnotationAssertion( "363.793") AnnotationAssertion( "363.08735") AnnotationAssertion( "O(C(C(OCCOC(=O)C=1C=CC=NC1)=O)(C)C)C2=CC=C(C=C2)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:31637-97-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1106") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ethofibrate") AnnotationAssertion(Annotation( "DrugCentral") "etofibrate HCl") AnnotationAssertion(Annotation( "DrugCentral") "etofibrate hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "tricerol") AnnotationAssertion( "CHEBI:135535") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etofibrate") SubClassOf( ) # Class: (propyphenazone) AnnotationAssertion( "A pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N2O") AnnotationAssertion( "InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3") AnnotationAssertion( "PXWLVJLKJGVOKE-UHFFFAOYSA-N") AnnotationAssertion( "230.30550") AnnotationAssertion( "230.14191") AnnotationAssertion( "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O") AnnotationAssertion( "CHEBI:31732") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:204533") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:479-92-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2309") AnnotationAssertion( "KEGG:D01380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12097837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21684706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23277879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25221653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26319751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:204533") AnnotationAssertion( "Wikipedia:Propyphenazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,5-dimethyl-2-phenyl-4-(propan-2-yl)-1,2-dihydro-3H-pyrazol-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one") AnnotationAssertion(Annotation( "ChEMBL") "4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-Isopropylantipyrine") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropylantipyrine") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropylphenazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propifenazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propyphenazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propyphenazonum") AnnotationAssertion( "CHEBI:135538") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propyphenazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glibornuride) AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O4S") AnnotationAssertion( "InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1") AnnotationAssertion( "RMTYNAPTNBJHQI-LLDVTBCESA-N") AnnotationAssertion( "366.477") AnnotationAssertion( "366.16133") AnnotationAssertion( "C[C@@]12C(C)(C)[C@@H]([C@@H]([C@@H]1O)NC(NS(=O)(=O)C3=CC=C(C=C3)C)=O)CC2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:26944-48-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1298") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Ro-6-4563") AnnotationAssertion(Annotation( "DrugCentral") "glibornurid") AnnotationAssertion(Annotation( "DrugCentral") "gluboride") AnnotationAssertion( "CHEBI:135545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glibornuride") SubClassOf( ) # Class: (phenoperidine) AnnotationAssertion( "0") AnnotationAssertion( "C23H29NO3") AnnotationAssertion( "InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3") AnnotationAssertion( "IPOPQVVNCFQFRK-UHFFFAOYSA-N") AnnotationAssertion( "367.482") AnnotationAssertion( "367.21474") AnnotationAssertion( "C(OCC)(=O)C1(CCN(CC1)CCC(O)C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:562-26-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3441") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenoperidina") AnnotationAssertion(Annotation( "DrugCentral") "fenoperidine") AnnotationAssertion(Annotation( "DrugCentral") "phenoperidin") AnnotationAssertion(Annotation( "DrugCentral") "phenoperidine HCl") AnnotationAssertion(Annotation( "DrugCentral") "phenoperidine hydrochloride") AnnotationAssertion( "CHEBI:135550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenoperidine") SubClassOf( ) # Class: (fenbutrazate) AnnotationAssertion( "0") AnnotationAssertion( "C23H29NO3") AnnotationAssertion( "InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3") AnnotationAssertion( "BAQKJENAVQLANS-UHFFFAOYSA-N") AnnotationAssertion( "367.482") AnnotationAssertion( "367.21474") AnnotationAssertion( "CC1C(OCCN1CCOC(C(CC)C2=CC=CC=C2)=O)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4378-36-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3222") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenbutrazate HCl") AnnotationAssertion(Annotation( "DrugCentral") "fenbutrazate hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "fenbutrazatum") AnnotationAssertion(Annotation( "DrugCentral") "nethanol") AnnotationAssertion(Annotation( "DrugCentral") "phenbutrazate") AnnotationAssertion(Annotation( "DrugCentral") "phenbutrazate HCl") AnnotationAssertion(Annotation( "DrugCentral") "phenbutrazate hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "phenbutrazatum") AnnotationAssertion( "CHEBI:135551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenbutrazate") SubClassOf( ) # Class: (prucalopride) AnnotationAssertion( "0") AnnotationAssertion( "C18H26ClN3O3") AnnotationAssertion( "InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)") AnnotationAssertion( "ZPMNHBXQOOVQJL-UHFFFAOYSA-N") AnnotationAssertion( "367.871") AnnotationAssertion( "367.16627") AnnotationAssertion( "COCCCN1CCC(CC1)NC(=O)C2=CC(Cl)=C(N)C3=C2OCC3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:179474-81-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3502") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "R093877") AnnotationAssertion(Annotation( "DrugCentral") "prucalopride succinate") AnnotationAssertion(Annotation( "DrugCentral") "resolor") AnnotationAssertion( "CHEBI:135552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prucalopride") SubClassOf( ) # Class: (pyritinol) AnnotationAssertion( "0") AnnotationAssertion( "C16H20N2O4S2") AnnotationAssertion( "InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3") AnnotationAssertion( "SIXLXDIJGIWWFU-UHFFFAOYSA-N") AnnotationAssertion( "368.474") AnnotationAssertion( "368.08645") AnnotationAssertion( "C(SSCC=1C(CO)=C(O)C(=NC1)C)C=2C(CO)=C(O)C(=NC2)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1098-97-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2333") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Vitamin B6 disulfide") AnnotationAssertion(Annotation( "DrugCentral") "bonifen") AnnotationAssertion(Annotation( "DrugCentral") "dipyridoxolyl disulfide") AnnotationAssertion(Annotation( "DrugCentral") "encefabol") AnnotationAssertion(Annotation( "DrugCentral") "piritinol") AnnotationAssertion(Annotation( "DrugCentral") "pyridoxine disulfide") AnnotationAssertion(Annotation( "DrugCentral") "pyrithioxin") AnnotationAssertion( "CHEBI:135554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyritinol") SubClassOf( ) # Class: (ketazolam) AnnotationAssertion( "0") AnnotationAssertion( "C20H17ClN2O3") AnnotationAssertion( "InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3") AnnotationAssertion( "PWAJCNITSBZRBL-UHFFFAOYSA-N") AnnotationAssertion( "368.814") AnnotationAssertion( "368.09277") AnnotationAssertion( "O=C1N2C(C=3C(N(C(C2)=O)C)=CC=C(C3)Cl)(OC(=C1)C)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27223-35-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1525") AnnotationAssertion( "HMDB:HMDB0015526") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "loftran") AnnotationAssertion( "CHEBI:135556") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketazolam") SubClassOf( ) # Class: (prajmalium) AnnotationAssertion( "+1") AnnotationAssertion( "C23H33N2O2") AnnotationAssertion( "InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1") AnnotationAssertion( "UAUHEPXILIZYCU-ALHOSYKFSA-N") AnnotationAssertion( "369.521") AnnotationAssertion( "369.25365") AnnotationAssertion( "O[C@H]1[C@]23[C@]([C@]4([N@+]5([C@]([C@@H]1[C@@H](C4)[C@@H]([C@H]5O)CC)(C2)[H])CCC)[H])(N(C=6C3=CC=CC6)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:35080-11-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2230") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Propylajmaline") AnnotationAssertion(Annotation( "DrugCentral") "N-Propylajmalinium") AnnotationAssertion(Annotation( "DrugCentral") "N4-Propylajmalinium") AnnotationAssertion(Annotation( "DrugCentral") "prajmaline") AnnotationAssertion(Annotation( "DrugCentral") "prajmaline bitartrate") AnnotationAssertion( "CHEBI:135560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prajmalium") SubClassOf( ) # Class: (flavodic acid) AnnotationAssertion( "0") AnnotationAssertion( "C19H14O8") AnnotationAssertion( "InChI=1S/C19H14O8/c20-13-8-14(11-4-2-1-3-5-11)27-16-7-12(25-9-17(21)22)6-15(19(13)16)26-10-18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)") AnnotationAssertion( "IGCSSLDDCHLXGL-UHFFFAOYSA-N") AnnotationAssertion( "370.310") AnnotationAssertion( "370.06887") AnnotationAssertion( "O(CC(O)=O)C1=C2C(OC(=CC2=O)C3=CC=CC=C3)=CC(=C1)OCC(O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:37470-13-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1173") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flavodic acid sodium salt") AnnotationAssertion( "CHEBI:135561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavodic acid") SubClassOf( ) # Class: (rimexolone) AnnotationAssertion( "0") AnnotationAssertion( "C24H34O3") AnnotationAssertion( "InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1") AnnotationAssertion( "QTTRZHGPGKRAFB-OOKHYKNYSA-N") AnnotationAssertion( "370.526") AnnotationAssertion( "370.25079") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C(CC3)=CC(C=C4)=O)[H])[H])(C[C@H]([C@@]2(C(CC)=O)C)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:49697-38-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2384") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "rimexel") AnnotationAssertion(Annotation( "DrugCentral") "trimexolone") AnnotationAssertion( "CHEBI:135566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rimexolone") SubClassOf( ) # Class: (prednylidene) AnnotationAssertion( "0") AnnotationAssertion( "C22H28O5") AnnotationAssertion( "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1") AnnotationAssertion( "WSVOMANDJDYYEY-CWNVBEKCSA-N") AnnotationAssertion( "372.456") AnnotationAssertion( "372.19367") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C(CC3)=CC(C=C4)=O)[H])[H])(CC([C@@]2(C(CO)=O)O)=C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:599-33-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2254") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dacorsol") AnnotationAssertion(Annotation( "DrugCentral") "dacortilen") AnnotationAssertion(Annotation( "DrugCentral") "decortilen") AnnotationAssertion( "CHEBI:135572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prednylidene") SubClassOf( ) # Class: (meprednisone) AnnotationAssertion( "0") AnnotationAssertion( "C22H28O5") AnnotationAssertion( "InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1") AnnotationAssertion( "PIDANAQULIKBQS-RNUIGHNZSA-N") AnnotationAssertion( "372.456") AnnotationAssertion( "372.19367") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](C(C1)=O)([C@]4(C)C(CC3)=CC(C=C4)=O)[H])[H])(C[C@@H]([C@@]2(C(CO)=O)O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1247-42-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1702") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "betalone") AnnotationAssertion(Annotation( "DrugCentral") "betanisona") AnnotationAssertion(Annotation( "DrugCentral") "bitanisone") AnnotationAssertion(Annotation( "DrugCentral") "methylprednisone") AnnotationAssertion( "CHEBI:135573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meprednisone") SubClassOf( ) # Class: (nabilone) AnnotationAssertion( "0") AnnotationAssertion( "C24H36O3") AnnotationAssertion( "InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3") AnnotationAssertion( "GECBBEABIDMGGL-UHFFFAOYSA-N") AnnotationAssertion( "372.542") AnnotationAssertion( "372.26645") AnnotationAssertion( "OC1=C2C3(C(C(OC2=CC(=C1)C(CCCCCC)(C)C)(C)C)(CCC(C3)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:51022-71-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1862") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "LY 109514") AnnotationAssertion(Annotation( "DrugCentral") "LY-109514") AnnotationAssertion(Annotation( "DrugCentral") "cesamet") AnnotationAssertion( "CHEBI:135574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nabilone") SubClassOf( ) SubClassOf( ) # Class: (bunazosin) AnnotationAssertion( "0") AnnotationAssertion( "C19H27N5O3") AnnotationAssertion( "InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)") AnnotationAssertion( "RHLJLALHBZGAFM-UHFFFAOYSA-N") AnnotationAssertion( "373.450") AnnotationAssertion( "373.21139") AnnotationAssertion( "NC=1C=2C(N=C(N1)N3CCN(CCC3)C(CCC)=O)=CC(=C(C2)OC)OC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:80755-51-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:429") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bunazosin HCl") AnnotationAssertion(Annotation( "DrugCentral") "bunazosin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "detantol") AnnotationAssertion( "CHEBI:135576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bunazosin") SubClassOf( ) # Class: (fluocortolone) AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO4") AnnotationAssertion( "InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1") AnnotationAssertion( "GAKMQHDJQHZUTJ-ULHLPKEOSA-N") AnnotationAssertion( "376.462") AnnotationAssertion( "376.20499") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C([C@H](C3)F)=CC(C=C4)=O)[H])[H])(C[C@H]([C@@H]2C(CO)=O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:152-97-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1206") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flucortolone") AnnotationAssertion(Annotation( "DrugCentral") "fluocortolon") AnnotationAssertion( "CHEBI:135581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluocortolone") SubClassOf( ) # Class: (ambroxol) AnnotationAssertion( "0") AnnotationAssertion( "C13H18Br2N2O") AnnotationAssertion( "InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-") AnnotationAssertion( "JBDGDEWWOUBZPM-XYPYZODXSA-N") AnnotationAssertion( "378.102") AnnotationAssertion( "375.97859") AnnotationAssertion( "C(N[C@H]1CC[C@@H](CC1)O)C2=C(N)C(Br)=CC(=C2)Br") AnnotationAssertion(Annotation( "DrugCentral") "CAS:18683-91-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:147") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ambroxils") AnnotationAssertion(Annotation( "DrugCentral") "ambroxol HCl") AnnotationAssertion(Annotation( "DrugCentral") "ambroxol hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "lasolvan") AnnotationAssertion( "CHEBI:135590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ambroxol") SubClassOf( ) # Class: (veralipride) AnnotationAssertion( "0") AnnotationAssertion( "C17H25N3O5S") AnnotationAssertion( "InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)") AnnotationAssertion( "RYJXBGGBZJGVQF-UHFFFAOYSA-N") AnnotationAssertion( "383.464") AnnotationAssertion( "383.15149") AnnotationAssertion( "C(NCC1N(CC=C)CCC1)(=O)C2=C(OC)C(OC)=CC(=C2)S(N)(=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:66644-81-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2814") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Veralipride") AnnotationAssertion( "CHEBI:135600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "veralipride") SubClassOf( ) # Class: (denaverine) AnnotationAssertion( "0") AnnotationAssertion( "C24H33NO3") AnnotationAssertion( "InChI=1S/C24H33NO3/c1-5-20(6-2)19-28-24(21-13-9-7-10-14-21,22-15-11-8-12-16-22)23(26)27-18-17-25(3)4/h7-16,20H,5-6,17-19H2,1-4H3") AnnotationAssertion( "FPTOUQZVCUIPHY-UHFFFAOYSA-N") AnnotationAssertion( "383.525") AnnotationAssertion( "383.24604") AnnotationAssertion( "C(OCC(CC)CC)(C(OCCN(C)C)=O)(C1=CC=CC=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3579-62-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:805") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "denaverine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "spasmalgan") AnnotationAssertion( "CHEBI:135601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "denaverine") SubClassOf( ) # Class: (zipeprol) AnnotationAssertion( "0") AnnotationAssertion( "C23H32N2O3") AnnotationAssertion( "InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3") AnnotationAssertion( "VSTNNAYSCJQCQI-UHFFFAOYSA-N") AnnotationAssertion( "384.513") AnnotationAssertion( "384.24129") AnnotationAssertion( "C(C(CN1CCN(CC1)CC(OC)C2=CC=CC=C2)O)(OC)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:34758-83-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2864") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "zipeprol HCl") AnnotationAssertion(Annotation( "DrugCentral") "zipeprol hydrochloride") AnnotationAssertion( "CHEBI:135602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zipeprol") SubClassOf( ) # Class: (bamifylline) AnnotationAssertion( "0") AnnotationAssertion( "C20H27N5O3") AnnotationAssertion( "InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3") AnnotationAssertion( "VVUYEFBRTFASAH-UHFFFAOYSA-N") AnnotationAssertion( "385.461") AnnotationAssertion( "385.21139") AnnotationAssertion( "C(CN(CCO)CC)N1C2=C(N=C1CC3=CC=CC=C3)N(C)C(N(C2=O)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2016-63-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:287") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bamiphylline") AnnotationAssertion(Annotation( "DrugCentral") "benzetamophylline") AnnotationAssertion(Annotation( "DrugCentral") "benzethamophylline") AnnotationAssertion( "CHEBI:135605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bamifylline") SubClassOf( ) # Class: (benzododecinium) AnnotationAssertion( "A quaternary ammonium ion obtained by methylation of N-benzyl-N-methyldodecan-1-amine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H38N") AnnotationAssertion( "InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1") AnnotationAssertion( "CYDRXTMLKJDRQH-UHFFFAOYSA-N") AnnotationAssertion( "304.541") AnnotationAssertion( "304.29988") AnnotationAssertion( "CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10328-35-5") AnnotationAssertion( "Chemspider:8424") AnnotationAssertion( "DrugBank:DB13282") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28257953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28930155") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-benzyl-N,N-dimethyldodecan-1-aminium") AnnotationAssertion(Annotation( "DrugCentral") "benzododecinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N,N-dimethyl-N-benzyl-1-dodecanaminium") AnnotationAssertion(Annotation( "ChEBI") "N,N-dimethyl-N-benzyldodecan-1-aminium") AnnotationAssertion(Annotation( "ChEBI") "N-benzyl-N,N-dimethyl-1-dodecanaminium") AnnotationAssertion(Annotation( "ChemIDplus") "N-benzyl-N-dodecyl-N,N-dimethylammonium") AnnotationAssertion(Annotation( "ChemIDplus") "N-dodecyl-N,N-dimethylbenzenemethanaminium") AnnotationAssertion(Annotation( "ChEBI") "benzyl(dodecyl)dimethylazanium") AnnotationAssertion(Annotation( "ChemIDplus") "benzyldimethyldodecylammonium ion") AnnotationAssertion(Annotation( "DrugCentral") "benzyldodecyldimethylammonium") AnnotationAssertion(Annotation( "ChEBI") "dimethyl(benzyl)(dodecyl)aminium") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyldodecylbenzylammonium") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyllaurylbenzylammonium") AnnotationAssertion(Annotation( "ChEBI") "dodecyldimethyl(benzyl)aminium") AnnotationAssertion(Annotation( "ChemIDplus") "lauryldimethylbenzylammonium") AnnotationAssertion( "CHEBI:135611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzododecinium") SubClassOf( ) # Class: (reproterol) AnnotationAssertion( "0") AnnotationAssertion( "C18H23N5O5") AnnotationAssertion( "InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3") AnnotationAssertion( "WVLAAKXASPCBGT-UHFFFAOYSA-N") AnnotationAssertion( "389.406") AnnotationAssertion( "389.16992") AnnotationAssertion( "C(CCNCC(O)C1=CC(O)=CC(=C1)O)N2C3=C(N=C2)N(C)C(N(C3=O)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54063-54-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2368") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "epiferol") AnnotationAssertion(Annotation( "DrugCentral") "reproterol HCl") AnnotationAssertion(Annotation( "DrugCentral") "reproterol hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "reproterol monohydrochloride") AnnotationAssertion( "CHEBI:135612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reproterol") SubClassOf( ) # Class: (regadenoson) AnnotationAssertion( "0") AnnotationAssertion( "C15H18N8O5") AnnotationAssertion( "InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1") AnnotationAssertion( "LZPZPHGJDAGEJZ-AKAIJSEGSA-N") AnnotationAssertion( "390.355") AnnotationAssertion( "390.14002") AnnotationAssertion( "NC1=C2C(N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)=NC(=N1)N4C=C(C=N4)C(NC)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:313348-27-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2362") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CVT-3146") AnnotationAssertion(Annotation( "DrugCentral") "lexiscan") AnnotationAssertion(Annotation( "DrugCentral") "rapiscan") AnnotationAssertion( "CHEBI:135613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "regadenoson") SubClassOf( ) # Class: (dimetotiazine) AnnotationAssertion( "0") AnnotationAssertion( "C19H25N3O2S2") AnnotationAssertion( "InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3") AnnotationAssertion( "VWNWVCJGUMZDIU-UHFFFAOYSA-N") AnnotationAssertion( "391.554") AnnotationAssertion( "391.13882") AnnotationAssertion( "CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7456-24-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1235") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dimethiotazine") AnnotationAssertion(Annotation( "DrugCentral") "dimethothiazine") AnnotationAssertion(Annotation( "DrugCentral") "dimetotiazine mesilate") AnnotationAssertion(Annotation( "DrugCentral") "fonazine") AnnotationAssertion(Annotation( "DrugCentral") "fonazine mesylate") AnnotationAssertion( "CHEBI:135616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimetotiazine") SubClassOf( ) # Class: (cloprednol) AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClO5") AnnotationAssertion( "InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "YTJIBEDMAQUYSZ-FDNPDPBUSA-N") AnnotationAssertion( "392.874") AnnotationAssertion( "392.13905") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C(C(=C3)Cl)=CC(C=C4)=O)[H])[H])(CC[C@@]2(C(CO)=O)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5251-34-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:709") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cloprednole") AnnotationAssertion(Annotation( "DrugCentral") "cloradryn") AnnotationAssertion( "CHEBI:135619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cloprednol") SubClassOf( ) # Class: (metaclazepam) AnnotationAssertion( "0") AnnotationAssertion( "C18H18BrClN2O") AnnotationAssertion( "InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3") AnnotationAssertion( "WABYCCJHARSRBH-UHFFFAOYSA-N") AnnotationAssertion( "393.705") AnnotationAssertion( "392.02910") AnnotationAssertion( "CN1C=2C(C(=NCC1COC)C3=C(Cl)C=CC=C3)=CC(=CC2)Br") AnnotationAssertion(Annotation( "DrugCentral") "CAS:84031-17-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1716") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Ka 2527") AnnotationAssertion(Annotation( "DrugCentral") "Ka-2527") AnnotationAssertion(Annotation( "DrugCentral") "brometazepam") AnnotationAssertion(Annotation( "DrugCentral") "metaclazepam HCl") AnnotationAssertion(Annotation( "DrugCentral") "metaclazepam hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "metuclazepam") AnnotationAssertion( "CHEBI:135621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metaclazepam") SubClassOf( ) # Class: (besifloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C19H21ClFN3O3") AnnotationAssertion( "InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1") AnnotationAssertion( "QFFGVLORLPOAEC-SNVBAGLBSA-N") AnnotationAssertion( "393.840") AnnotationAssertion( "393.12555") AnnotationAssertion( "ClC1=C2N(C=C(C(C2=CC(=C1N3C[C@H](N)CCCC3)F)=O)C(O)=O)C4CC4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:141388-76-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4111") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "BOL-303224-A") AnnotationAssertion(Annotation( "DrugCentral") "SS734") AnnotationAssertion(Annotation( "DrugCentral") "besifloxacin HCl") AnnotationAssertion(Annotation( "DrugCentral") "besifloxacin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "besivance") AnnotationAssertion( "CHEBI:135622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "besifloxacin") SubClassOf( ) # Class: (diflucortolone) AnnotationAssertion( "0") AnnotationAssertion( "C22H28F2O4") AnnotationAssertion( "InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1") AnnotationAssertion( "OGPWIDANBSLJPC-RFPWEZLHSA-N") AnnotationAssertion( "394.453") AnnotationAssertion( "394.19557") AnnotationAssertion( "F[C@@]12[C@]([C@]3([C@@](C[C@@H]1O)(C)[C@H]([C@@H](C3)C)C(CO)=O)[H])(C[C@@H](C=4[C@]2(C)C=CC(C4)=O)F)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2607-06-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3141") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "difluocortolone") AnnotationAssertion( "CHEBI:135624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diflucortolone") SubClassOf( ) # Class: (gemeprost) AnnotationAssertion( "0") AnnotationAssertion( "C23H38O5") AnnotationAssertion( "InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1") AnnotationAssertion( "KYBOHGVERHWSSV-VNIVIJDLSA-N") AnnotationAssertion( "394.546") AnnotationAssertion( "394.27192") AnnotationAssertion( "C(=C/[C@H](C(CCCC)(C)C)O)\\[C@@H]1[C@@H](CCCC/C=C/C(OC)=O)C(C[C@H]1O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:64318-79-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1284") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "carprost") AnnotationAssertion(Annotation( "DrugCentral") "cergem") AnnotationAssertion(Annotation( "DrugCentral") "cervagem") AnnotationAssertion(Annotation( "DrugCentral") "cervageme") AnnotationAssertion( "CHEBI:135626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gemeprost") SubClassOf( ) # Class: (quinagolide) AnnotationAssertion( "0") AnnotationAssertion( "C20H33N3O3S") AnnotationAssertion( "InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1") AnnotationAssertion( "GDFGTRDCCWFXTG-ZIFCJYIRSA-N") AnnotationAssertion( "395.561") AnnotationAssertion( "395.22426") AnnotationAssertion( "C(CC)N1[C@]2([C@@](CC3=C(C2)C=CC=C3O)(C[C@@H](C1)NS(N(CC)CC)(=O)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:87056-78-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2339") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "norprolac") AnnotationAssertion( "CHEBI:135627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinagolide") SubClassOf( ) SubClassOf( ) # Class: (cefetamet) AnnotationAssertion( "A cephalosporin compound having methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups; a cephalosporin antibiotic active against Neisseria gonorrhoeae.") AnnotationAssertion( "0") AnnotationAssertion( "C14H15N5O5S2") AnnotationAssertion( "InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1") AnnotationAssertion( "MQLRYUCJDNBWMV-GHXIOONMSA-N") AnnotationAssertion( "397.432") AnnotationAssertion( "397.05146") AnnotationAssertion( "C(O)(=O)C=1N2[C@@]([C@@H](C2=O)NC(/C(=N\\OC)/C3=CSC(=N3)N)=O)(SCC1C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3074") AnnotationAssertion( "KEGG:D03424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:967151") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefetamet") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefetamet") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefetametum") AnnotationAssertion(Annotation( "DrugCentral") "deacetoxycefotaxime") AnnotationAssertion( "CHEBI:135629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefetamet") SubClassOf( ) # Class: (drotaverine) AnnotationAssertion( "0") AnnotationAssertion( "C24H31NO4") AnnotationAssertion( "InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-") AnnotationAssertion( "OMFNSKIUKYOYRG-MOSHPQCFSA-N") AnnotationAssertion( "397.508") AnnotationAssertion( "397.22531") AnnotationAssertion( "C(=C\\1/C=2C(=CC(=C(C2)OCC)OCC)CCN1)\\C3=CC(OCC)=C(C=C3)OCC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14009-24-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:969") AnnotationAssertion( "HMDB:HMDB0015669") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dihydroisoperparine") AnnotationAssertion(Annotation( "DrugCentral") "drotaverin") AnnotationAssertion(Annotation( "DrugCentral") "drotaverin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "drotaverine HCl") AnnotationAssertion(Annotation( "DrugCentral") "drotaverine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "isodihydroperparine") AnnotationAssertion( "CHEBI:135630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drotaverine") SubClassOf( ) # Class: (pipazetate) AnnotationAssertion( "0") AnnotationAssertion( "C21H25N3O3S") AnnotationAssertion( "InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2") AnnotationAssertion( "DTVJXCOMJLLMAK-UHFFFAOYSA-N") AnnotationAssertion( "399.508") AnnotationAssertion( "399.16166") AnnotationAssertion( "C(OCCOCCN1CCCCC1)(=O)N2C3=C(SC=4C2=NC=CC4)C=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2167-85-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2182") AnnotationAssertion( "HMDB:HMDB0015686") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pipazethate") AnnotationAssertion( "CHEBI:135635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pipazetate") SubClassOf( ) # Class: (fursultiamine) AnnotationAssertion( "0") AnnotationAssertion( "C17H26N4O3S2") AnnotationAssertion( "InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+") AnnotationAssertion( "JTLXCMOFVBXEKD-FOWTUZBSSA-N") AnnotationAssertion( "398.546") AnnotationAssertion( "398.14463") AnnotationAssertion( "C=1(N=C(N=CC1CN(/C(=C(/SSCC2OCCC2)\\CCO)/C)C=O)C)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:804-30-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1259") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diteftin") AnnotationAssertion(Annotation( "DrugCentral") "fursultiamin") AnnotationAssertion(Annotation( "DrugCentral") "fursultiamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "fursultiamine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "tetrahydrofurfuryl thiamine disulfide") AnnotationAssertion(Annotation( "DrugCentral") "thiamin tetrahydrofurfuryl disulfide") AnnotationAssertion(Annotation( "DrugCentral") "thiamine tetrahydrofurfuryl disulfide") AnnotationAssertion( "CHEBI:135636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fursultiamine") SubClassOf( ) # Class: (fominoben) AnnotationAssertion( "0") AnnotationAssertion( "C21H24ClN3O3") AnnotationAssertion( "InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)") AnnotationAssertion( "KSNNEUZOAFRTDS-UHFFFAOYSA-N") AnnotationAssertion( "401.887") AnnotationAssertion( "401.15062") AnnotationAssertion( "C(N(CC(=O)N1CCOCC1)C)C2=C(NC(=O)C3=CC=CC=C3)C=CC=C2Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:18053-31-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1234") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fominoben HCl") AnnotationAssertion(Annotation( "DrugCentral") "fominoben hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "noleptan") AnnotationAssertion(Annotation( "DrugCentral") "terion") AnnotationAssertion( "CHEBI:135639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fominoben") SubClassOf( ) # Class: (bemetizide) AnnotationAssertion( "0") AnnotationAssertion( "C15H16ClN3O4S2") AnnotationAssertion( "InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)") AnnotationAssertion( "PYVUMAGVCSQCBD-UHFFFAOYSA-N") AnnotationAssertion( "401.891") AnnotationAssertion( "401.02708") AnnotationAssertion( "O=S1(=O)C2=C(NC(N1)C(C)C3=CC=CC=C3)C=C(C(=C2)S(N)(=O)=O)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1824-52-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:297") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "bemeticide") AnnotationAssertion(Annotation( "DrugCentral") "dehydrosanol") AnnotationAssertion( "CHEBI:135640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bemetizide") SubClassOf( ) # Class: (cinitapride) AnnotationAssertion( "0") AnnotationAssertion( "C21H30N4O4") AnnotationAssertion( "InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)") AnnotationAssertion( "ZDLBNXXKDMLZMF-UHFFFAOYSA-N") AnnotationAssertion( "402.488") AnnotationAssertion( "402.22671") AnnotationAssertion( "C(NC1CCN(CC1)CC2CCC=CC2)(=O)C3=C(OCC)C=C(C(=C3)[N+]([O-])=O)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:66564-14-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:652") AnnotationAssertion( "HMDB:HMDB0015698") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cinitapride tartrate") AnnotationAssertion(Annotation( "DrugCentral") "paxapride") AnnotationAssertion(Annotation( "DrugCentral") "rogastril") AnnotationAssertion( "CHEBI:135642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinitapride") SubClassOf( ) SubClassOf( ) # Class: (clocinizine) AnnotationAssertion( "0") AnnotationAssertion( "C26H27ClN2") AnnotationAssertion( "InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+") AnnotationAssertion( "ZSQANMZWGKYDER-JXMROGBWSA-N") AnnotationAssertion( "402.960") AnnotationAssertion( "402.18628") AnnotationAssertion( "C(N1CCN(CC1)C/C=C/C2=CC=CC=C2)(C3=CC=C(C=C3)Cl)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:298-55-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:688") AnnotationAssertion( "HMDB:HMDB0240242") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlorcinnarizine") AnnotationAssertion(Annotation( "DrugCentral") "chlorocinnarizine") AnnotationAssertion(Annotation( "DrugCentral") "denoral") AnnotationAssertion( "CHEBI:135647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clocinizine") SubClassOf( ) # Class: (flunarizine) AnnotationAssertion( "0") AnnotationAssertion( "C26H26F2N2") AnnotationAssertion( "InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+") AnnotationAssertion( "SMANXXCATUTDDT-QPJJXVBHSA-N") AnnotationAssertion( "404.496") AnnotationAssertion( "404.20641") AnnotationAssertion( "C(N1CCN(CC1)C/C=C/C2=CC=CC=C2)(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52468-60-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1200") AnnotationAssertion( "HMDB:HMDB0015589") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flunarizine HCl") AnnotationAssertion(Annotation( "DrugCentral") "flunarizine dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "flunarizine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "sibelium") AnnotationAssertion( "CHEBI:135652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flunarizine") SubClassOf( ) # Class: (imidapril) AnnotationAssertion( "A member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C20H27N3O6") AnnotationAssertion( "InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1") AnnotationAssertion( "KLZWOWYOHUKJIG-BPUTZDHNSA-N") AnnotationAssertion( "405.446") AnnotationAssertion( "405.18999") AnnotationAssertion( "C1=CC=CC(=C1)CC[C@H](N[C@H](C(N2C(N(C[C@H]2C(O)=O)C)=O)=O)C)C(=O)OCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89371-37-9") AnnotationAssertion(Annotation( "DrugCentral") "CAS:89371-37-9") AnnotationAssertion(Annotation( "Europe PMC") "CBA:639749") AnnotationAssertion( "DrugBank:DB11783") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1424") AnnotationAssertion( "HMDB:HMDB0041907") AnnotationAssertion( "KEGG:D08068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17094051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20364557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28044266") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4847938") AnnotationAssertion( "VSDB:1837") AnnotationAssertion( "Wikipedia:Imidapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-3-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1-methyl-2-oxoimidazolidine-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4S)-1-methyl-3-[(2S)-2-[N-((1S)-1-ethoxycarbonyl-3-phenylpropyl)amino]propionyl]-2-oxo-imidazolidine-4-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-3-(N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanyl)-1-methyl-2-oxoimidazoline-4-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidapril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "imidapril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidaprilum") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "tanatril") AnnotationAssertion( "CHEBI:135654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidapril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (febarbamate) AnnotationAssertion( "0") AnnotationAssertion( "C20H27N3O6") AnnotationAssertion( "InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)") AnnotationAssertion( "QHZQILHUJDRDAI-UHFFFAOYSA-N") AnnotationAssertion( "405.446") AnnotationAssertion( "405.18999") AnnotationAssertion( "C(C)C1(C(=O)N(CC(COCCCC)OC(N)=O)C(NC1=O)=O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13246-02-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1135") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "phebarbamate") AnnotationAssertion( "CHEBI:135655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "febarbamate") SubClassOf( ) # Class: (trifluperidol) AnnotationAssertion( "0") AnnotationAssertion( "C22H23F4NO2") AnnotationAssertion( "InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2") AnnotationAssertion( "GPMXUUPHFNMNDH-UHFFFAOYSA-N") AnnotationAssertion( "409.418") AnnotationAssertion( "409.16649") AnnotationAssertion( "OC1(C2=CC(C(F)(F)F)=CC=C2)CCN(CC1)CCCC(=O)C3=CC=C(C=C3)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:749-13-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2741") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "psicoperidol") AnnotationAssertion(Annotation( "DrugCentral") "trifluoperidol") AnnotationAssertion(Annotation( "DrugCentral") "trifluperol") AnnotationAssertion(Annotation( "DrugCentral") "triperidol") AnnotationAssertion( "CHEBI:135662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluperidol") SubClassOf( ) # Class: (levocabastine) AnnotationAssertion( "0") AnnotationAssertion( "C26H29FN2O2") AnnotationAssertion( "InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1") AnnotationAssertion( "ZCGOMHNNNFPNMX-KYTRFIICSA-N") AnnotationAssertion( "420.520") AnnotationAssertion( "420.22131") AnnotationAssertion( "C1C[C@@](CC[C@@]1(N2C[C@]([C@@](CC2)(C(=O)O)C=3C=CC=CC3)(C)[H])[H])(C#N)C4=CC=C(C=C4)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:79516-68-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1564") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "levocabastine HCl") AnnotationAssertion(Annotation( "DrugCentral") "levocabastine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "levophta") AnnotationAssertion(Annotation( "DrugCentral") "livostin") AnnotationAssertion( "CHEBI:135679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levocabastine") SubClassOf( ) # Class: (etofylline clofibrate) AnnotationAssertion( "0") AnnotationAssertion( "C19H21ClN4O5") AnnotationAssertion( "InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3") AnnotationAssertion( "KYAKGJDISSNVPZ-UHFFFAOYSA-N") AnnotationAssertion( "420.848") AnnotationAssertion( "420.12005") AnnotationAssertion( "C(COC(C(OC1=CC=C(C=C1)Cl)(C)C)=O)N2C3=C(N=C2)N(C)C(N(C3=O)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54504-70-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1108") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ethophylline clofibrate") AnnotationAssertion(Annotation( "DrugCentral") "etophylline clofibrate") AnnotationAssertion(Annotation( "DrugCentral") "theofibrate") AnnotationAssertion( "CHEBI:135681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etofylline clofibrate") SubClassOf( ) # Class: (omoconazole) AnnotationAssertion( "0") AnnotationAssertion( "C20H17Cl3N2O2") AnnotationAssertion( "InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3/b20-14-") AnnotationAssertion( "JMFOSJNGKJCTMJ-ZHZULCJRSA-N") AnnotationAssertion( "423.721") AnnotationAssertion( "422.03556") AnnotationAssertion( "C1=CC(=CC=C1OCCO/C(=C(\\N2C=CN=C2)/C)/C3=CC=C(C=C3Cl)Cl)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:74512-12-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1991") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CM-8282") AnnotationAssertion(Annotation( "DrugCentral") "omoconazole mononitrate") AnnotationAssertion(Annotation( "DrugCentral") "omoconazole nitrate") AnnotationAssertion( "CHEBI:135685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omoconazole") SubClassOf( ) # Class: (alvimopan) AnnotationAssertion( "0") AnnotationAssertion( "C25H32N2O4") AnnotationAssertion( "InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1") AnnotationAssertion( "UPNUIXSCZBYVBB-JVFUWBCBSA-N") AnnotationAssertion( "424.534") AnnotationAssertion( "424.23621") AnnotationAssertion( "C[C@@]1([C@@H](C)CN(CC1)C[C@H](CC2=CC=CC=C2)C(NCC(O)=O)=O)C3=CC(O)=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:156053-89-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:143") AnnotationAssertion( "HMDB:HMDB0015631") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "LY-246736") AnnotationAssertion(Annotation( "DrugCentral") "LY246736") AnnotationAssertion(Annotation( "DrugCentral") "alvimopan anhydrous") AnnotationAssertion(Annotation( "DrugCentral") "alvimopan dihydrate") AnnotationAssertion(Annotation( "DrugCentral") "entereg") AnnotationAssertion( "CHEBI:135686") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alvimopan") SubClassOf( ) # Class: (etofamide) AnnotationAssertion( "0") AnnotationAssertion( "C19H20Cl2N2O5") AnnotationAssertion( "InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3") AnnotationAssertion( "QTRALMGDQMIVFF-UHFFFAOYSA-N") AnnotationAssertion( "427.279") AnnotationAssertion( "426.07493") AnnotationAssertion( "C(N(CCOCC)C(C(Cl)Cl)=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:25287-60-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1105") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlorophenoxamide ethyl ether") AnnotationAssertion(Annotation( "DrugCentral") "ethylchlordiphene") AnnotationAssertion(Annotation( "DrugCentral") "eticlordifene") AnnotationAssertion( "CHEBI:135692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etofamide") SubClassOf( ) # Class: (piritramide) AnnotationAssertion( "0") AnnotationAssertion( "C27H34N4O") AnnotationAssertion( "InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)") AnnotationAssertion( "IHEHEFLXQFOQJO-UHFFFAOYSA-N") AnnotationAssertion( "430.586") AnnotationAssertion( "430.27326") AnnotationAssertion( "C(CCN1CCC(CC1)(C(N)=O)N2CCCCC2)(C#N)(C3=CC=CC=C3)C4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:302-41-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3478") AnnotationAssertion( "HMDB:HMDB0041990") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dipidolor") AnnotationAssertion(Annotation( "DrugCentral") "dipiritramide") AnnotationAssertion(Annotation( "DrugCentral") "pirdolan") AnnotationAssertion(Annotation( "DrugCentral") "piridolan") AnnotationAssertion(Annotation( "DrugCentral") "pirinitramide") AnnotationAssertion( "CHEBI:135699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piritramide") SubClassOf( ) # Class: (deflazacort) AnnotationAssertion( "0") AnnotationAssertion( "C25H31NO6") AnnotationAssertion( "InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1") AnnotationAssertion( "FBHSPRKOSMHSIF-GRMWVWQJSA-N") AnnotationAssertion( "441.518") AnnotationAssertion( "441.21514") AnnotationAssertion( "C(COC(C)=O)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(OC(=N2)C)[H])([C@]4([C@]([C@H](C3)O)([C@]5(C)C(CC4)=CC(C=C5)=O)[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14484-47-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:793") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "azacort") AnnotationAssertion(Annotation( "DrugCentral") "azacortinol") AnnotationAssertion(Annotation( "DrugCentral") "calcort") AnnotationAssertion(Annotation( "DrugCentral") "dezacor") AnnotationAssertion(Annotation( "DrugCentral") "dezacort") AnnotationAssertion(Annotation( "DrugCentral") "flantadin") AnnotationAssertion(Annotation( "DrugCentral") "lantadin") AnnotationAssertion(Annotation( "DrugCentral") "oxazacort") AnnotationAssertion( "CHEBI:135720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deflazacort") SubClassOf( ) # Class: (halometasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H27ClF2O5") AnnotationAssertion( "InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "GGXMRPUKBWXVHE-MIHLVHIWSA-N") AnnotationAssertion( "444.897") AnnotationAssertion( "444.15151") AnnotationAssertion( "F[C@@]12[C@]([C@]3([C@@](C[C@@H]1O)(C)[C@]([C@@H](C3)C)(C(CO)=O)O)[H])(C[C@@H](C=4[C@]2(C)C=C(C(C4)=O)Cl)F)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:50629-82-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1352") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "halomethasone") AnnotationAssertion(Annotation( "DrugCentral") "sicorten") AnnotationAssertion( "CHEBI:135724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halometasone") SubClassOf( ) # Class: (metopimazine) AnnotationAssertion( "0") AnnotationAssertion( "C22H27N3O3S2") AnnotationAssertion( "InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)") AnnotationAssertion( "BQDBKDMTIJBJLA-UHFFFAOYSA-N") AnnotationAssertion( "445.601") AnnotationAssertion( "445.14938") AnnotationAssertion( "CS(=O)(=O)C1=CC=C2SC3=CC=CC=C3N(CCCN4CCC(CC4)C(N)=O)C2=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14008-44-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1784") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "metopimazine HCl") AnnotationAssertion(Annotation( "DrugCentral") "metopimazine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "vogalene") AnnotationAssertion( "CHEBI:135726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metopimazine") SubClassOf( ) # Class: (fluocortin butyl) AnnotationAssertion( "0") AnnotationAssertion( "C26H35FO5") AnnotationAssertion( "InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1") AnnotationAssertion( "XWTIDFOGTCVGQB-FHIVUSPVSA-N") AnnotationAssertion( "446.552") AnnotationAssertion( "446.24685") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C([C@H](C3)F)=CC(C=C4)=O)[H])[H])(C[C@H]([C@@H]2C(C(OCCCC)=O)=O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:41767-29-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3234") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fluocortin butyl ester") AnnotationAssertion(Annotation( "DrugCentral") "varlane") AnnotationAssertion(Annotation( "DrugCentral") "vaspit") AnnotationAssertion( "CHEBI:135728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluocortin butyl") SubClassOf( ) # Class: (carpipramine) AnnotationAssertion( "0") AnnotationAssertion( "C28H38N4O") AnnotationAssertion( "InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)") AnnotationAssertion( "NWPJLRSCSQHPJV-UHFFFAOYSA-N") AnnotationAssertion( "446.629") AnnotationAssertion( "446.30456") AnnotationAssertion( "C(N)(=O)C1(CCN(CC1)CCCN2C=3C(CCC4=C2C=CC=C4)=CC=CC3)N5CCCCC5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5942-95-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:517") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "carbadipimidine") AnnotationAssertion(Annotation( "DrugCentral") "carpipramine HCl") AnnotationAssertion(Annotation( "DrugCentral") "carpipramine dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "carpipramine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "carpipramine maleate") AnnotationAssertion(Annotation( "DrugCentral") "defekton") AnnotationAssertion(Annotation( "DrugCentral") "prazinil") AnnotationAssertion( "CHEBI:135729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carpipramine") SubClassOf( ) # Class: (tioclomarol) AnnotationAssertion( "0") AnnotationAssertion( "C22H16Cl2O4S") AnnotationAssertion( "InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2") AnnotationAssertion( "WRGOVNKNTPWHLZ-UHFFFAOYSA-N") AnnotationAssertion( "447.333") AnnotationAssertion( "446.01464") AnnotationAssertion( "C(CC(O)C1=CC=C(C=C1)Cl)(C2=C(O)C=3C(OC2=O)=CC=CC3)C=4SC(=CC4)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:22619-35-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2674") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "apegmone") AnnotationAssertion( "CHEBI:135730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tioclomarol") SubClassOf( ) # Class: (lacidipine) AnnotationAssertion( "0") AnnotationAssertion( "C26H33NO6") AnnotationAssertion( "InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+") AnnotationAssertion( "GKQPCPXONLDCMU-CCEZHUSRSA-N") AnnotationAssertion( "455.544") AnnotationAssertion( "455.23079") AnnotationAssertion( "N1C(=C(C(C(=C1C)C(OCC)=O)C=2C=CC=CC2/C=C/C(OC(C)(C)C)=O)C(=O)OCC)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:103890-78-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1532") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "GR-43659X") AnnotationAssertion(Annotation( "DrugCentral") "lacipil") AnnotationAssertion(Annotation( "DrugCentral") "lacirex") AnnotationAssertion(Annotation( "DrugCentral") "motens") AnnotationAssertion( "CHEBI:135737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lacidipine") SubClassOf( ) SubClassOf( ) # Class: (clevidipine) AnnotationAssertion( "0") AnnotationAssertion( "C21H23Cl2NO6") AnnotationAssertion( "InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3") AnnotationAssertion( "KPBZROQVTHLCDU-UHFFFAOYSA-N") AnnotationAssertion( "456.317") AnnotationAssertion( "455.09024") AnnotationAssertion( "C(OCOC(CCC)=O)(=O)C=1C(C(C(OC)=O)=C(NC1C)C)C2=C(Cl)C(Cl)=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:167221-71-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:674") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "clevelox") AnnotationAssertion(Annotation( "DrugCentral") "cleviprex") AnnotationAssertion( "CHEBI:135738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clevidipine") SubClassOf( ) # Class: (detajmium) AnnotationAssertion( "+1") AnnotationAssertion( "C27H42N3O3") AnnotationAssertion( "InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18-,21-,22-,23-,24-,25+,26+,27+,30-/m0/s1") AnnotationAssertion( "IXLGLCQSNUMEGQ-PYJPINIGSA-N") AnnotationAssertion( "456.642") AnnotationAssertion( "456.32207") AnnotationAssertion( "O[C@H]1[C@]23[C@]([C@]4([N@@+]5([C@@H]([C@H]([C@@H]([C@H]1[C@]5([H])C2)C4)CC)O)CC(CN(CC)CC)O)[H])(N(C=6C=CC=CC36)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:47719-70-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:823") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "detajmium bitartrate") AnnotationAssertion(Annotation( "DrugCentral") "detajmium bitartrate hydrate") AnnotationAssertion(Annotation( "DrugCentral") "tachmalcor") AnnotationAssertion( "CHEBI:135740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "detajmium") SubClassOf( ) # Class: (fenoverine) AnnotationAssertion( "0") AnnotationAssertion( "C26H25N3O3S") AnnotationAssertion( "InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2") AnnotationAssertion( "UBAJTZKNDCEGKL-UHFFFAOYSA-N") AnnotationAssertion( "459.562") AnnotationAssertion( "459.16166") AnnotationAssertion( "O=C(CN1CCN(CC2=CC=C3OCOC3=C2)CC1)N4C5=CC=CC=C5SC6=CC=CC=C46") AnnotationAssertion(Annotation( "DrugCentral") "CAS:37561-27-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1156") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "spasmopriv") AnnotationAssertion( "CHEBI:135744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoverine") SubClassOf( ) # Class: (tafenoquine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-tafenoquine.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28F3N3O3") AnnotationAssertion( "463.494") AnnotationAssertion( "463.20828") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106635-80-7") AnnotationAssertion(Annotation( "DrugCentral") "CAS:106635-80-7") AnnotationAssertion( "DrugBank:DB06608") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3578") AnnotationAssertion( "KEGG:D10490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23701202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25663384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25870069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25891812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25921416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26187807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26195527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26500351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26610844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26888075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27405118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27528800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27697758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27855400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28043395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28214869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28319724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28495354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28495355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28526056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28749773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29121061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29677199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29869298") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6493037") AnnotationAssertion( "Wikipedia:Tafenoquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Arakoda") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Krintafel") AnnotationAssertion(Annotation( "ChEBI") "WR 238,605") AnnotationAssertion(Annotation( "ChEBI") "WR238605") AnnotationAssertion(Annotation( "ChEBI") "etaquine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tafenoquina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tafenoquine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tafenoquine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tafenoquinum") AnnotationAssertion( "CHEBI:135752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tafenoquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spirapril) AnnotationAssertion( "0") AnnotationAssertion( "C22H30N2O5S2") AnnotationAssertion( "InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1") AnnotationAssertion( "HRWCVUIFMSZDJS-SZMVWBNQSA-N") AnnotationAssertion( "466.617") AnnotationAssertion( "466.15961") AnnotationAssertion( "C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83647-97-6") AnnotationAssertion(Annotation( "DrugCentral") "CAS:83647-97-6") AnnotationAssertion( "DrugBank:DB01348") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2474") AnnotationAssertion( "HMDB:HMDB0015438") AnnotationAssertion( "KEGG:D08529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10499560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10499561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12613273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8638865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9345854") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4277924") AnnotationAssertion( "Wikipedia:Spirapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8S)-7-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spirapril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tiropramide) AnnotationAssertion( "0") AnnotationAssertion( "C28H41N3O3") AnnotationAssertion( "InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)") AnnotationAssertion( "FDBWMYOFXWMGEY-UHFFFAOYSA-N") AnnotationAssertion( "467.645") AnnotationAssertion( "467.31479") AnnotationAssertion( "C(CC1=CC=C(C=C1)OCCN(CC)CC)(C(N(CCC)CCC)=O)NC(=O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:55837-29-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2681") AnnotationAssertion( "HMDB:HMDB0042042") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiropramide") SubClassOf( ) # Class: (dibrompropamidine) AnnotationAssertion( "0") AnnotationAssertion( "C17H18Br2N4O2") AnnotationAssertion( "InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)") AnnotationAssertion( "GMJFVGRUYJHMCO-UHFFFAOYSA-N") AnnotationAssertion( "470.158") AnnotationAssertion( "467.97965") AnnotationAssertion( "O(CCCOC1=C(Br)C=C(C=C1)C(=N)N)C2=C(Br)C=C(C=C2)C(=N)N") AnnotationAssertion(Annotation( "DrugCentral") "CAS:496-00-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3137") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dibromopropamidine") AnnotationAssertion(Annotation( "DrugCentral") "dibromopropamidine isethionate") AnnotationAssertion(Annotation( "DrugCentral") "dibromopropamidine isetionate") AnnotationAssertion(Annotation( "DrugCentral") "dibrompropamidine HCl") AnnotationAssertion(Annotation( "DrugCentral") "dibrompropamidine diisetionate") AnnotationAssertion(Annotation( "DrugCentral") "dibrompropamidine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "dibrompropamidine isethionate") AnnotationAssertion(Annotation( "DrugCentral") "dibrompropamidine isetionate") AnnotationAssertion(Annotation( "DrugCentral") "dibropropamidine isethionate") AnnotationAssertion( "CHEBI:135760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibrompropamidine") SubClassOf( ) # Class: (tibezonium) AnnotationAssertion( "+1") AnnotationAssertion( "C28H32N3S2") AnnotationAssertion( "InChI=1S/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1") AnnotationAssertion( "MAJFXTGRPADJLU-UHFFFAOYSA-N") AnnotationAssertion( "474.707") AnnotationAssertion( "474.20322") AnnotationAssertion( "S(CC[N+](CC)(CC)C)C=1CC(=NC=2C(N1)=CC=CC2)C3=CC=C(C=C3)SC4=CC=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54663-47-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2654") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thiabenzazonium iodide") AnnotationAssertion(Annotation( "DrugCentral") "tibezonium iodide") AnnotationAssertion( "CHEBI:135766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tibezonium") SubClassOf( ) # Class: (meclocycline) AnnotationAssertion( "0") AnnotationAssertion( "C22H21ClN2O8") AnnotationAssertion( "InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1") AnnotationAssertion( "GGQJXCQBBONZFX-IWVLMIASSA-N") AnnotationAssertion( "476.865") AnnotationAssertion( "476.09864") AnnotationAssertion( "O[C@]12[C@]([C@H](N(C)C)C(=C(C1=O)C(N)=O)O)([C@@H](O)[C@]3(C(=C2O)C(=O)C4=C(C3=C)C(Cl)=CC=C4O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2013-58-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3333") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "meclan") AnnotationAssertion(Annotation( "DrugCentral") "meclocycline sulfosalicylate") AnnotationAssertion( "CHEBI:135772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meclocycline") SubClassOf( ) # Class: ((S)-nicardipine) AnnotationAssertion( "The S-enantiomer of nicardipine.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29N3O6") AnnotationAssertion( "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m0/s1") AnnotationAssertion( "ZBBHBTPTTSWHBA-DEOSSOPVSA-N") AnnotationAssertion( "479.533") AnnotationAssertion( "479.20564") AnnotationAssertion( "[H][C@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76093-36-2") AnnotationAssertion( "Chemspider:5036700") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10204680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15832820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3023614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3350056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7503807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8641321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9367206") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[benzyl(methyl)amino]ethyl methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-nicardipine") AnnotationAssertion(Annotation( "ChEBI") "(S)-YC-93 free base") AnnotationAssertion(Annotation( "ChEBI") "S-(+)-nicardipine") AnnotationAssertion( "CHEBI:135777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nicardipine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluclorolone acetonide) AnnotationAssertion( "0") AnnotationAssertion( "C24H29Cl2FO5") AnnotationAssertion( "InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1") AnnotationAssertion( "NJNWEGFJCGYWQT-VSXGLTOVSA-N") AnnotationAssertion( "487.389") AnnotationAssertion( "486.13761") AnnotationAssertion( "C(CO)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)Cl)(Cl)[C@]5(C)C([C@H](C4)F)=CC(C=C5)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3693-39-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3232") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flucloronide") AnnotationAssertion(Annotation( "DrugCentral") "flucortolone acetonide") AnnotationAssertion( "CHEBI:135787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluclorolone acetonide") SubClassOf( ) # Class: (prednicarbate) AnnotationAssertion( "0") AnnotationAssertion( "C27H36O8") AnnotationAssertion( "InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1") AnnotationAssertion( "FNPXMHRZILFCKX-KAJVQRHHSA-N") AnnotationAssertion( "488.571") AnnotationAssertion( "488.24102") AnnotationAssertion( "C(COC(CC)=O)(=O)[C@]1(OC(OCC)=O)[C@]2(C)[C@@](CC1)([C@]3([C@]([C@H](C2)O)([C@]4(C)C(CC3)=CC(C=C4)=O)[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:73771-04-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2243") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "prednitop") AnnotationAssertion( "CHEBI:135791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prednicarbate") SubClassOf( ) # Class: (barnidipine) AnnotationAssertion( "0") AnnotationAssertion( "C27H29N3O6") AnnotationAssertion( "InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1") AnnotationAssertion( "VXMOONUMYLCFJD-DHLKQENFSA-N") AnnotationAssertion( "491.537") AnnotationAssertion( "491.20564") AnnotationAssertion( "C(O[C@@H]1CN(CC1)CC2=CC=CC=C2)(=O)C=3[C@H](C(C(OC)=O)=C(NC3C)C)C4=CC([N+](=O)[O-])=CC=C4") AnnotationAssertion(Annotation( "DrugCentral") "CAS:104713-75-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:290") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "mepirodipine") AnnotationAssertion(Annotation( "DrugCentral") "mepirodipine hydrobromide") AnnotationAssertion(Annotation( "DrugCentral") "mepirodipine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "vasexten") AnnotationAssertion( "CHEBI:135793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barnidipine") SubClassOf( ) # Class: (tritoqualine) AnnotationAssertion( "0") AnnotationAssertion( "C26H32N2O8") AnnotationAssertion( "InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3") AnnotationAssertion( "IRGJVQIJENCTQF-UHFFFAOYSA-N") AnnotationAssertion( "500.542") AnnotationAssertion( "500.21587") AnnotationAssertion( "O(CC)C=1C=2C(OC(C2C(=C(C1OCC)OCC)N)=O)C3C=4C(OC)=C5C(=CC4CCN3C)OCO5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14504-73-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2765") AnnotationAssertion( "HMDB:HMDB0240249") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "hypostamin") AnnotationAssertion(Annotation( "DrugCentral") "hypostamine") AnnotationAssertion(Annotation( "DrugCentral") "inhibostamin") AnnotationAssertion(Annotation( "DrugCentral") "tritocaline") AnnotationAssertion( "CHEBI:135802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tritoqualine") SubClassOf( ) # Class: (pinaverium) AnnotationAssertion( "+1") AnnotationAssertion( "C26H41BrNO4") AnnotationAssertion( "InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1") AnnotationAssertion( "DDHUTBKXLWCZCO-UHFFFAOYSA-N") AnnotationAssertion( "511.513") AnnotationAssertion( "510.22135") AnnotationAssertion( "C([N+]1(CCOCCC2C3C(C(C3)CC2)(C)C)CCOCC1)C4=CC(OC)=C(C=C4Br)OC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:59995-65-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2174") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pinaverium bromide") AnnotationAssertion( "CHEBI:135811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pinaverium") SubClassOf( ) # Class: (glucametacin) AnnotationAssertion( "0") AnnotationAssertion( "C25H27ClN2O8") AnnotationAssertion( "InChI=1S/C25H27ClN2O8/c1-12-16(10-20(30)27-21-23(32)22(31)19(11-29)36-25(21)34)17-9-15(35-2)7-8-18(17)28(12)24(33)13-3-5-14(26)6-4-13/h3-9,19,21-23,25,29,31-32,34H,10-11H2,1-2H3,(H,27,30)/t19-,21-,22-,23-,25?/m1/s1") AnnotationAssertion( "LGAJOMLFGCSBFF-XVBLYABRSA-N") AnnotationAssertion( "518.944") AnnotationAssertion( "518.14559") AnnotationAssertion( "C(=O)(N1C2=C(C(=C1C)CC(N[C@@H]3[C@H]([C@@H]([C@@H](CO)OC3O)O)O)=O)C=C(C=C2)OC)C4=CC=C(C=C4)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52443-21-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1306") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "glucametacine") AnnotationAssertion(Annotation( "DrugCentral") "glucamethacin") AnnotationAssertion(Annotation( "DrugCentral") "indomethacin glucosamide") AnnotationAssertion( "CHEBI:135816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucametacin") SubClassOf( ) # Class: (cortivazol) AnnotationAssertion( "0") AnnotationAssertion( "C32H38N2O5") AnnotationAssertion( "InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1") AnnotationAssertion( "RKHQGWMMUURILY-UHRZLXHJSA-N") AnnotationAssertion( "530.656") AnnotationAssertion( "530.27807") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@]([C@H](C1)O)([C@]4(C)C(C(=C3)C)=CC5=C(C4)C=NN5C6=CC=CC=C6)[H])[H])(C[C@H]([C@@]2(C(COC(C)=O)=O)O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1110-40-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:736") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "idaltim") AnnotationAssertion( "CHEBI:135820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cortivazol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tocopherol succinate) AnnotationAssertion( "0") AnnotationAssertion( "C33H54O5") AnnotationAssertion( "InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1") AnnotationAssertion( "IELOKBJPULMYRW-NJQVLOCASA-N") AnnotationAssertion( "530.780") AnnotationAssertion( "530.39712") AnnotationAssertion( "CC1=C2C(=C(C(=C1C)OC(CCC(O)=O)=O)C)CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:4345-03-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2690") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") ".ALPHA.-TOCOPHEROL SUCCINATE, D-") AnnotationAssertion(Annotation( "DrugCentral") "ALPHA-TOCOPHEROL SUCCINATE, D-") AnnotationAssertion(Annotation( "DrugCentral") "TOCOPHERYL ACID SUCCINATE,D-ALPHA") AnnotationAssertion(Annotation( "DrugCentral") "Vitamin E acid succinate") AnnotationAssertion(Annotation( "DrugCentral") "Vitamin E succinate") AnnotationAssertion(Annotation( "DrugCentral") "alpha-Tocopherol succinate") AnnotationAssertion(Annotation( "DrugCentral") "tocopheryl acid succinate") AnnotationAssertion(Annotation( "DrugCentral") "tocopheryl hemisuccinate") AnnotationAssertion( "CHEBI:135821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocopherol succinate") SubClassOf( ) SubClassOf( ) # Class: (alatrofloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C26H25F3N6O5") AnnotationAssertion( "InChI=1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1") AnnotationAssertion( "UUZPPAMZDFLUHD-VUJLHGSVSA-N") AnnotationAssertion( "558.510") AnnotationAssertion( "558.18385") AnnotationAssertion( "O=C1C=2C(N(C=C1C(O)=O)C3=C(F)C=C(C=C3)F)=NC(=C(C2)F)N4C[C@]5([C@@](C4)([C@@H]5NC([C@@H](NC([C@H](C)N)=O)C)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:146961-76-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:102") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "alatrofloxacin mesilate") AnnotationAssertion(Annotation( "DrugCentral") "alatrofloxacin mesylate") AnnotationAssertion( "CHEBI:135829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alatrofloxacin") SubClassOf( ) # Class: (brovanexine) AnnotationAssertion( "0") AnnotationAssertion( "C24H28Br2N2O4") AnnotationAssertion( "InChI=1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)") AnnotationAssertion( "DQTRREPKGJIABH-UHFFFAOYSA-N") AnnotationAssertion( "568.298") AnnotationAssertion( "566.04158") AnnotationAssertion( "C(N(C)C1CCCCC1)C2=C(NC(=O)C3=CC(OC)=C(C=C3)OC(C)=O)C(Br)=CC(=C2)Br") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54340-61-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:410") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "BR-222") AnnotationAssertion(Annotation( "DrugCentral") "bronquimucil") AnnotationAssertion(Annotation( "DrugCentral") "brovanexine HCl") AnnotationAssertion(Annotation( "DrugCentral") "brovanexine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "brovanexine monohydrochloride") AnnotationAssertion( "CHEBI:135832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brovanexine") SubClassOf( ) # Class: (difebarbamate) AnnotationAssertion( "0") AnnotationAssertion( "C28H42N4O9") AnnotationAssertion( "InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)") AnnotationAssertion( "GJJRIOLBUILIGK-UHFFFAOYSA-N") AnnotationAssertion( "578.656") AnnotationAssertion( "578.29518") AnnotationAssertion( "C(C)C1(C(=O)N(CC(COCCCC)OC(N)=O)C(N(C1=O)CC(COCCCC)OC(N)=O)=O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15687-09-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:876") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "difebarbamate") SubClassOf( ) # Class: (hexobendine) AnnotationAssertion( "0") AnnotationAssertion( "C30H44N2O10") AnnotationAssertion( "InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3") AnnotationAssertion( "KRQAMFQCSAJCRH-UHFFFAOYSA-N") AnnotationAssertion( "592.679") AnnotationAssertion( "592.29960") AnnotationAssertion( "O(C)C1=C(OC)C=C(C=C1OC)C(OCCCN(CCN(CCCOC(=O)C2=CC(OC)=C(C(=C2)OC)OC)C)C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54-03-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1370") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ditrimin") AnnotationAssertion(Annotation( "DrugCentral") "ditrimine") AnnotationAssertion(Annotation( "DrugCentral") "ditrymine") AnnotationAssertion(Annotation( "DrugCentral") "hexabendin") AnnotationAssertion(Annotation( "DrugCentral") "hexabendine") AnnotationAssertion(Annotation( "DrugCentral") "hexobendin") AnnotationAssertion( "CHEBI:135843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexobendine") SubClassOf( ) # Class: (rapacuronium) AnnotationAssertion( "+1") AnnotationAssertion( "C37H61N2O4") AnnotationAssertion( "InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1") AnnotationAssertion( "HTIKWNNIPGXLGM-YLINKJIISA-N") AnnotationAssertion( "597.893") AnnotationAssertion( "597.46258") AnnotationAssertion( "C(C=C)[N+]1(CCCCC1)[C@@H]2[C@H](OC(CC)=O)[C@@]3([C@@](C2)([C@]4([C@](CC3)([C@]5(C)[C@@](CC4)(C[C@@H]([C@H](C5)N6CCCCC6)OC(C)=O)[H])[H])[H])[H])C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:156137-99-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3520") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Org 9487") AnnotationAssertion(Annotation( "DrugCentral") "Org-9487") AnnotationAssertion(Annotation( "DrugCentral") "Org9487") AnnotationAssertion(Annotation( "DrugCentral") "rapacuronium bromide") AnnotationAssertion(Annotation( "DrugCentral") "raplon") AnnotationAssertion( "CHEBI:135845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rapacuronium") SubClassOf( ) # Class: (nicofuranose) AnnotationAssertion( "0") AnnotationAssertion( "C30H24N4O10") AnnotationAssertion( "InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1") AnnotationAssertion( "FUWFSXZKBMCSKF-ZASNTINBSA-N") AnnotationAssertion( "600.534") AnnotationAssertion( "600.14924") AnnotationAssertion( "O(C(=O)C=1C=CC=NC1)[C@H]2[C@H](OC(=O)C=3C=CC=NC3)[C@H](O[C@@]2(COC(=O)C=4C=CC=NC4)O)COC(=O)C=5C=CC=NC5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15351-13-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1916") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "L-Nicofuranosum") AnnotationAssertion(Annotation( "DrugCentral") "bradilan") AnnotationAssertion(Annotation( "DrugCentral") "nicofurazone") AnnotationAssertion( "CHEBI:135846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicofuranose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoserpidine) AnnotationAssertion( "0") AnnotationAssertion( "C33H40N2O9") AnnotationAssertion( "InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1") AnnotationAssertion( "ULBNWNUHGJLQHO-VKMIBBQISA-N") AnnotationAssertion( "608.680") AnnotationAssertion( "608.27338") AnnotationAssertion( "C(OC)(=O)[C@H]1[C@]2(C[C@@]3(C4=C(C5=C(N4)C=CC(=C5)OC)CCN3C[C@]2(C[C@H]([C@@H]1OC)OC(=O)C6=CC(OC)=C(C(=C6)OC)OC)[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:865-04-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1750") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "10-Methoxydeserpidine") AnnotationAssertion(Annotation( "DrugCentral") "decaserpin") AnnotationAssertion(Annotation( "DrugCentral") "decaserpine") AnnotationAssertion(Annotation( "DrugCentral") "decaserpyl") AnnotationAssertion(Annotation( "DrugCentral") "decoserpyl") AnnotationAssertion( "CHEBI:135848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoserpidine") SubClassOf( ) # Class: (manidipine) AnnotationAssertion( "0") AnnotationAssertion( "C35H38N4O6") AnnotationAssertion( "InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3") AnnotationAssertion( "ANEBWFXPVPTEET-UHFFFAOYSA-N") AnnotationAssertion( "610.701") AnnotationAssertion( "610.27913") AnnotationAssertion( "C(OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)(=O)C=4C(C(C(OC)=O)=C(NC4C)C)C5=CC([N+](=O)[O-])=CC=C5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:89226-50-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1631") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Manidipine") AnnotationAssertion(Annotation( "DrugCentral") "franidipine") AnnotationAssertion(Annotation( "DrugCentral") "manidipine HCl") AnnotationAssertion(Annotation( "DrugCentral") "manidipine dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "manidipine hydrochloride") AnnotationAssertion( "CHEBI:135849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manidipine") SubClassOf( ) # Class: (tirilazad) AnnotationAssertion( "0") AnnotationAssertion( "C38H52N6O2") AnnotationAssertion( "InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1") AnnotationAssertion( "RBKASMJPSJDQKY-RBFSKHHSSA-N") AnnotationAssertion( "624.860") AnnotationAssertion( "624.41517") AnnotationAssertion( "C[C@@]12[C@]([C@]3(C(=CC1)[C@]4(C)C(CC3)=CC(C=C4)=O)[H])(C[C@H]([C@@H]2C(CN5CCN(CC5)C=6C=C(N=C(N6)N7CCCC7)N8CCCC8)=O)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:110101-66-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4063") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "freedox") AnnotationAssertion(Annotation( "DrugCentral") "tirilazad mesilate") AnnotationAssertion(Annotation( "DrugCentral") "tirilazad mesylate") AnnotationAssertion( "CHEBI:135853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tirilazad") SubClassOf( ) # Class: (tyropanoate) AnnotationAssertion( "0") AnnotationAssertion( "C15H18I3NO3") AnnotationAssertion( "InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)") AnnotationAssertion( "YMOXVLQZFAUUKI-UHFFFAOYSA-N") AnnotationAssertion( "641.022") AnnotationAssertion( "640.84208") AnnotationAssertion( "C(C(C(O)=O)CC)C1=C(I)C(NC(CCC)=O)=C(C=C1I)I") AnnotationAssertion(Annotation( "DrugCentral") "CAS:27293-82-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2785") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "tyropanoate sodium") AnnotationAssertion(Annotation( "DrugCentral") "tyropanoic acid") AnnotationAssertion( "CHEBI:135862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyropanoate") SubClassOf( ) SubClassOf( ) # Class: (thymopentin) AnnotationAssertion( "0") AnnotationAssertion( "C30H49N9O9") AnnotationAssertion( "InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1") AnnotationAssertion( "PSWFFKRAVBDQEG-YGQNSOCVSA-N") AnnotationAssertion( "679.766") AnnotationAssertion( "679.36532") AnnotationAssertion( "[H]N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:69558-55-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2645") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thymopoietin 32-36") AnnotationAssertion(Annotation( "DrugCentral") "thymopoietin pentapeptide") AnnotationAssertion( "CHEBI:135870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thymopentin") SubClassOf( ) # Class: (valrubicin) AnnotationAssertion( "0") AnnotationAssertion( "C34H36F3NO13") AnnotationAssertion( "InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1") AnnotationAssertion( "ZOCKGBMQLCSHFP-KQRAQHLDSA-N") AnnotationAssertion( "723.651") AnnotationAssertion( "723.21387") AnnotationAssertion( "O([C@H]1C[C@H](NC(C(F)(F)F)=O)[C@@H]([C@@H](O1)C)O)[C@@H]2C3=C(C(O)=C4C(=C3O)C(=O)C=5C(C4=O)=CC=CC5OC)C[C@](C2)(C(COC(CCCC)=O)=O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:56124-62-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2805") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "AD-32") AnnotationAssertion(Annotation( "DrugCentral") "N-Trifluoroacetyladriamycin 14-valerate") AnnotationAssertion(Annotation( "DrugCentral") "N-Trifluoroacetyldoxorubicin 14-valerate") AnnotationAssertion(Annotation( "DrugCentral") "valstar") AnnotationAssertion( "CHEBI:135876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valrubicin") SubClassOf( ) SubClassOf( ) # Class: (benzquercin) AnnotationAssertion( "0") AnnotationAssertion( "C50H40O7") AnnotationAssertion( "InChI=1S/C50H40O7/c51-48-47-45(55-34-39-22-12-4-13-23-39)29-42(52-31-36-16-6-1-7-17-36)30-46(47)57-49(50(48)56-35-40-24-14-5-15-25-40)41-26-27-43(53-32-37-18-8-2-9-19-37)44(28-41)54-33-38-20-10-3-11-21-38/h1-30H,31-35H2") AnnotationAssertion( "CSQNIJRRXIHHAY-UHFFFAOYSA-N") AnnotationAssertion( "752.850") AnnotationAssertion( "752.27740") AnnotationAssertion( "O(CC1=CC=CC=C1)C2=C3C(OC(=C(C3=O)OCC4=CC=CC=C4)C5=CC(OCC6=CC=CC=C6)=C(C=C5)OCC7=CC=CC=C7)=CC(=C2)OCC8=CC=CC=C8") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13157-90-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:330") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "3,3',4',5,7-Pentabenzyloxyflavone") AnnotationAssertion(Annotation( "DrugCentral") "benzquercine") AnnotationAssertion(Annotation( "DrugCentral") "parietrope") AnnotationAssertion(Annotation( "DrugCentral") "quercetin pentabenzyl ether") AnnotationAssertion( "CHEBI:135880") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzquercin") SubClassOf( ) # Class: (ioxilan) AnnotationAssertion( "0") AnnotationAssertion( "C18H24I3N3O8") AnnotationAssertion( "InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)") AnnotationAssertion( "UUMLTINZBQPNGF-UHFFFAOYSA-N") AnnotationAssertion( "791.113") AnnotationAssertion( "790.86975") AnnotationAssertion( "N(CC(CO)O)(C(C)=O)C1=C(I)C(C(NCC(CO)O)=O)=C(C(=C1I)C(NCCO)=O)I") AnnotationAssertion(Annotation( "DrugCentral") "CAS:107793-72-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1473") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ioxitol") AnnotationAssertion( "CHEBI:135884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ioxilan") SubClassOf( ) # Class: (metildigoxin) AnnotationAssertion( "0") AnnotationAssertion( "C42H66O14") AnnotationAssertion( "InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1") AnnotationAssertion( "IYJMSDVSVHDVGT-PEQKVOOWSA-N") AnnotationAssertion( "794.967") AnnotationAssertion( "794.44526") AnnotationAssertion( "O[C@@]12[C@@](C)([C@H](CC1)C3=CC(OC3)=O)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@@H](C5)O[C@]6(C[C@H](O)[C@@H]([C@H](O6)C)O[C@]7(C[C@H](O)[C@@H]([C@H](O7)C)O[C@]8(C[C@H](O)[C@@H]([C@H](O8)C)OC)[H])[H])[H])[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:30685-43-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1761") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "4'''-Methyldigoxin") AnnotationAssertion(Annotation( "DrugCentral") "beta-Methyldigoxin") AnnotationAssertion(Annotation( "DrugCentral") "lanirapid") AnnotationAssertion(Annotation( "DrugCentral") "lanitop") AnnotationAssertion(Annotation( "DrugCentral") "medigoxin") AnnotationAssertion(Annotation( "DrugCentral") "methyldigoxin") AnnotationAssertion( "CHEBI:135885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metildigoxin") SubClassOf( ) # Class: (pimecrolimus) AnnotationAssertion( "0") AnnotationAssertion( "C43H68ClNO11") AnnotationAssertion( "InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1") AnnotationAssertion( "KASDHRXLYQOAKZ-XDSKOBMDSA-N") AnnotationAssertion( "810.455") AnnotationAssertion( "809.44809") AnnotationAssertion( "O(C)[C@@H]1[C@@]2(O[C@@]([C@@H](C1)C)(O)C(=O)C(=O)N3[C@](C(=O)O[C@H](/C(=C/[C@H]4C[C@@H](OC)[C@H](CC4)Cl)/C)[C@@H]([C@H](CC([C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC)=O)O)C)(CCCC3)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:137071-32-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2168") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "elidel") AnnotationAssertion(Annotation( "DrugCentral") "picrolimus") AnnotationAssertion( "CHEBI:135888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pimecrolimus") SubClassOf( ) SubClassOf( ) # Class: (iopentol) AnnotationAssertion( "0") AnnotationAssertion( "C20H28I3N3O9") AnnotationAssertion( "InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)") AnnotationAssertion( "IUNJANQVIJDFTQ-UHFFFAOYSA-N") AnnotationAssertion( "835.165") AnnotationAssertion( "834.89596") AnnotationAssertion( "N(CC(COC)O)(C(C)=O)C1=C(I)C(C(NCC(CO)O)=O)=C(C(=C1I)C(NCC(CO)O)=O)I") AnnotationAssertion(Annotation( "DrugCentral") "CAS:89797-00-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1466") AnnotationAssertion( "HMDB:HMDB0041909") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iopentol") SubClassOf( ) # Class: (saralasin) AnnotationAssertion( "0") AnnotationAssertion( "C42H65N13O10") AnnotationAssertion( "InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1") AnnotationAssertion( "PFGWGEPQIUAZME-NXSMLHPHSA-N") AnnotationAssertion( "912.048") AnnotationAssertion( "911.49774") AnnotationAssertion( "C(N[C@@H](CCCNC(N)=N)C(N[C@@H](C(C)C)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@@H](C(C)C)C(N[C@@H](CC2=CNC=N2)C(N3CCC[C@H]3C(N[C@@H](C)C(O)=O)=O)=O)=O)=O)=O)=O)(=O)CNC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:34273-10-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3542") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aralasin") AnnotationAssertion(Annotation( "DrugCentral") "saralasin acetate") AnnotationAssertion(Annotation( "DrugCentral") "saralasin acetate hydrate") AnnotationAssertion( "CHEBI:135894") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saralasin") SubClassOf( ) # Class: (lanatoside C) AnnotationAssertion( "0") AnnotationAssertion( "C49H76O20") AnnotationAssertion( "InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47+,48+,49+/m1/s1") AnnotationAssertion( "JAYAGJDXJIDEKI-BNNXBDHTSA-N") AnnotationAssertion( "985.118") AnnotationAssertion( "984.49299") AnnotationAssertion( "O[C@@]12[C@@](C)([C@H](CC1)C=3COC(C3)=O)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@@H](C5)O[C@]6(C[C@H](O)[C@@H]([C@H](O6)C)O[C@]7(C[C@H](O)[C@@H]([C@H](O7)C)O[C@]8(C[C@H](OC(C)=O)[C@@H]([C@H](O8)C)O[C@]9(O[C@H](CO)[C@H]([C@@H]([C@H]9O)O)O)[H])[H])[H])[H])[H])[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17575-22-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1543") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Digilanide C") AnnotationAssertion(Annotation( "DrugCentral") "Digilanogen C") AnnotationAssertion(Annotation( "DrugCentral") "Lanatigen C") AnnotationAssertion(Annotation( "DrugCentral") "allocor") AnnotationAssertion(Annotation( "DrugCentral") "cedilanid") AnnotationAssertion(Annotation( "DrugCentral") "ceglunat") AnnotationAssertion(Annotation( "DrugCentral") "ceglunate") AnnotationAssertion(Annotation( "DrugCentral") "celadigal") AnnotationAssertion(Annotation( "DrugCentral") "celanid") AnnotationAssertion(Annotation( "DrugCentral") "celanide") AnnotationAssertion(Annotation( "DrugCentral") "cetosanol") AnnotationAssertion(Annotation( "DrugCentral") "isolanid") AnnotationAssertion(Annotation( "DrugCentral") "isolanide") AnnotationAssertion( "CHEBI:135898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lanatoside C") SubClassOf( ) # Class: (atosiban) AnnotationAssertion( "0") AnnotationAssertion( "C43H67N11O12S2") AnnotationAssertion( "InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1") AnnotationAssertion( "VWXRQYYUEIYXCZ-OBIMUBPZSA-N") AnnotationAssertion( "994.192") AnnotationAssertion( "993.44121") AnnotationAssertion( "C1=C(C=CC(=C1)OCC)C[C@H]2NC(=O)CCSSC[C@H](NC([C@@H](NC([C@@](NC([C@@](NC2=O)([C@@H](C)CC)[H])=O)([C@@H](C)O)[H])=O)CC(N)=O)=O)C(N3CCC[C@H]3C(N[C@H](C(=O)NCC(=O)N)CCCN)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:90779-69-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3008") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Antocin II") AnnotationAssertion(Annotation( "DrugCentral") "antocin") AnnotationAssertion(Annotation( "DrugCentral") "atosiban acetate") AnnotationAssertion(Annotation( "DrugCentral") "tractocil") AnnotationAssertion(Annotation( "DrugCentral") "tractocile") AnnotationAssertion( "CHEBI:135899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atosiban") SubClassOf( ) # Class: (lanreotide) AnnotationAssertion( "0") AnnotationAssertion( "C54H69N11O10S2") AnnotationAssertion( "InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38+,40+,41+,42-,43+,44+,45+,46+/m1/s1") AnnotationAssertion( "PUDHBTGHUJUUFI-PURAGXGVSA-N") AnnotationAssertion( "1096.328") AnnotationAssertion( "1095.46703") AnnotationAssertion( "C(N[C@H]1CSSC[C@H](NC([C@H](C(C)C)NC([C@H](CCCCN)NC([C@H](NC([C@@H](NC1=O)CC2=CC=C(O)C=C2)=O)CC3=CNC4=C3C=CC=C4)=O)=O)=O)C(N[C@@H]([C@@H](C)O)C(N)=O)=O)(=O)[C@](N)([H])CC=5C=C6C=CC=CC6=CC5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:108736-35-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1546") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "angiopeptin") AnnotationAssertion(Annotation( "DrugCentral") "ipstyl") AnnotationAssertion(Annotation( "DrugCentral") "lanreotide acetate") AnnotationAssertion(Annotation( "DrugCentral") "lanreotide autogel") AnnotationAssertion(Annotation( "DrugCentral") "somatulin-autogel") AnnotationAssertion(Annotation( "DrugCentral") "somatuline") AnnotationAssertion( "CHEBI:135901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lanreotide") SubClassOf( ) # Class: (terlipressin) AnnotationAssertion( "0") AnnotationAssertion( "C52H74N16O15S2") AnnotationAssertion( "InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1") AnnotationAssertion( "BENFXAYNYRLAIU-QSVFAHTRSA-N") AnnotationAssertion( "1227.376") AnnotationAssertion( "1226.49610") AnnotationAssertion( "[H]NCC(NCC(NCC(N[C@H]1CSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC1=O)CC2=CC=C(O)C=C2)=O)CC3=CC=CC=C3)=O)CCC(N)=O)=O)CC(N)=O)=O)C(N4CCC[C@H]4C(N[C@@H](CCCCN)C(NCC(N)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14636-12-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2967") AnnotationAssertion( "HMDB:HMDB0015569") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Triglycyl-8-lysine-vasopressin") AnnotationAssertion(Annotation( "DrugCentral") "glycylpressin") AnnotationAssertion(Annotation( "DrugCentral") "glypressin") AnnotationAssertion(Annotation( "DrugCentral") "remestyp") AnnotationAssertion( "CHEBI:135905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terlipressin") SubClassOf( ) # Class: (buserelin) AnnotationAssertion( "0") AnnotationAssertion( "C60H86N16O13") AnnotationAssertion( "InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1") AnnotationAssertion( "CUWODFFVMXJOKD-UVLQAERKSA-N") AnnotationAssertion( "1239.427") AnnotationAssertion( "1238.65603") AnnotationAssertion( "C([C@H](NC([C@H](CC1=CNC=N1)NC(=O)[C@@H]2CCC(N2)=O)=O)C(N[C@H](C(N[C@@H](CC3=CC=C(C=C3)O)C(N[C@@H](C(N[C@H](C(N[C@H](C(=O)N4[C@H](C(NCC)=O)CCC4)CCCNC(=N)N)=O)CC(C)C)=O)COC(C)(C)C)=O)=O)CO)=O)C=5C6=C(NC5)C=CC=C6") AnnotationAssertion(Annotation( "DrugCentral") "CAS:57982-77-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:436") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "etilamide") AnnotationAssertion(Annotation( "DrugCentral") "receptal") AnnotationAssertion( "CHEBI:135907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buserelin") SubClassOf( ) # Class: (ganirelix) AnnotationAssertion( "0") AnnotationAssertion( "C80H113ClN18O13") AnnotationAssertion( "InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1") AnnotationAssertion( "GJNXBNATEDXMAK-PFLSVRRQSA-N") AnnotationAssertion( "1570.322") AnnotationAssertion( "1568.84230") AnnotationAssertion( "C([C@@H](NC([C@@H](NC([C@H](NC([C@H](CC1=CC=C(C=C1)O)NC([C@@H](NC([C@H](NC([C@@H](CC2=CC=C(C=C2)Cl)NC([C@@H](CC3=CC=4C(C=C3)=CC=CC4)NC(C)=O)=O)=O)CC=5C=CC=NC5)=O)CO)=O)=O)CCCCN=C(NCC)NCC)=O)CC(C)C)=O)CCCCN=C(NCC)NCC)(=O)N6[C@H](C(N[C@@H](C(N)=O)C)=O)CCC6") AnnotationAssertion(Annotation( "DrugCentral") "CAS:124904-93-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1279") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ganirelix acetate") AnnotationAssertion(Annotation( "DrugCentral") "orgalutran") AnnotationAssertion( "CHEBI:135910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ganirelix") SubClassOf( ) # Class: (secretin human) AnnotationAssertion( "0") AnnotationAssertion( "C130H220N44O40") AnnotationAssertion( "InChI=1S/C130H220N44O40/c1-60(2)43-81(120(208)173-100(66(13)14)103(134)191)153-95(183)54-149-106(194)77(31-35-92(132)180)159-116(204)84(46-63(7)8)166-118(206)85(47-64(9)10)164-111(199)75(29-23-41-146-129(139)140)155-113(201)79(32-36-93(133)181)160-117(205)83(45-62(5)6)162-110(198)73(27-21-39-144-127(135)136)154-104(192)67(15)152-94(182)53-148-107(195)78(33-37-97(185)186)158-109(197)74(28-22-40-145-128(137)138)156-115(203)82(44-61(3)4)163-112(200)76(30-24-42-147-130(141)142)157-122(210)90(57-176)170-119(207)86(48-65(11)12)165-114(202)80(34-38-98(187)188)161-123(211)91(58-177)171-126(214)102(69(17)179)174-121(209)87(49-70-25-19-18-20-26-70)168-125(213)101(68(16)178)172-96(184)55-150-108(196)88(51-99(189)190)167-124(212)89(56-175)169-105(193)72(131)50-71-52-143-59-151-71/h18-20,25-26,52,59-69,72-91,100-102,175-179H,21-24,27-51,53-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H2,134,191)(H,143,151)(H,148,195)(H,149,194)(H,150,196)(H,152,182)(H,153,183)(H,154,192)(H,155,201)(H,156,203)(H,157,210)(H,158,197)(H,159,204)(H,160,205)(H,161,211)(H,162,198)(H,163,200)(H,164,199)(H,165,202)(H,166,206)(H,167,212)(H,168,213)(H,169,193)(H,170,207)(H,171,214)(H,172,184)(H,173,208)(H,174,209)(H,185,186)(H,187,188)(H,189,190)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)(H4,141,142,147)/t67-,68+,69+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,100-,101-,102-/m0/s1") AnnotationAssertion( "OWMZNFCDEHGFEP-NFBCVYDUSA-N") AnnotationAssertion( "3039.414") AnnotationAssertion( "3037.65335") AnnotationAssertion( "[H]N[C@@H](CC1=CNC=N1)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H]([C@@H](C)O)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CO)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCC(O)=O)C(NCC(N[C@@H](C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:108153-74-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2548") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Secretin (human)") AnnotationAssertion(Annotation( "DrugCentral") "Secretin (swine), 15-L-glutamic acid-16-glycine-") AnnotationAssertion(Annotation( "DrugCentral") "human secretin") AnnotationAssertion(Annotation( "DrugCentral") "secretin") AnnotationAssertion( "CHEBI:135913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secretin human") SubClassOf( ) # Class: (thymalfasin) AnnotationAssertion( "0") AnnotationAssertion( "C129H215N33O55") AnnotationAssertion( "InChI=1S/C129H215N33O55/c1-18-59(10)98(159-114(201)76(36-42-91(181)182)146-120(207)83(53-164)154-121(208)84(54-165)155-127(214)99(63(14)166)160-118(205)80(51-94(187)188)152-123(210)95(56(4)5)156-104(191)62(13)135-102(189)60(11)137-115(202)78(49-92(183)184)151-119(206)82(52-163)138-66(17)169)125(212)161-101(65(16)168)128(215)162-100(64(15)167)126(213)147-70(30-22-26-46-133)109(196)150-79(50-93(185)186)117(204)149-77(47-55(2)3)116(203)142-69(29-21-25-45-132)108(195)144-73(33-39-88(175)176)110(197)141-67(27-19-23-43-130)106(193)140-68(28-20-24-44-131)107(194)145-75(35-41-90(179)180)113(200)157-97(58(8)9)124(211)158-96(57(6)7)122(209)148-74(34-40-89(177)178)111(198)143-71(31-37-86(171)172)105(192)136-61(12)103(190)139-72(32-38-87(173)174)112(199)153-81(129(216)217)48-85(134)170/h55-65,67-84,95-101,163-168H,18-54,130-133H2,1-17H3,(H2,134,170)(H,135,189)(H,136,192)(H,137,202)(H,138,169)(H,139,190)(H,140,193)(H,141,197)(H,142,203)(H,143,198)(H,144,195)(H,145,194)(H,146,207)(H,147,213)(H,148,209)(H,149,204)(H,150,196)(H,151,206)(H,152,210)(H,153,199)(H,154,208)(H,155,214)(H,156,191)(H,157,200)(H,158,211)(H,159,201)(H,160,205)(H,161,212)(H,162,215)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,216,217)/t59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,95-,96-,97-,98-,99-,100-,101-/m0/s1") AnnotationAssertion( "NZVYCXVTEHPMHE-ZSUJOUNUSA-N") AnnotationAssertion( "3108.281") AnnotationAssertion( "3106.50413") AnnotationAssertion( "C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](CC)C)C(N[C@@H]([C@@H](C)O)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CCCCN)C(N[C@@H](CC(O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCN)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC(N)=O)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(C)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:62304-98-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2643") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Thymosin alpha1") AnnotationAssertion(Annotation( "DrugCentral") "zadaxin") AnnotationAssertion( "CHEBI:135915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thymalfasin") SubClassOf( ) # Class: (nesiritide) AnnotationAssertion( "0") AnnotationAssertion( "C143H244N50O42S4") AnnotationAssertion( "InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1") AnnotationAssertion( "HPNRHPKXQZSDFX-OAQDCNSJSA-N") AnnotationAssertion( "3464.047") AnnotationAssertion( "3461.73771") AnnotationAssertion( "[H]N[C@@H](CO)C(N1CCC[C@H]1C(N[C@@H](CCCCN)C(N[C@@H](CCSC)C(N[C@@H](C(C)C)C(N[C@@H](CCC(N)=O)C(NCC(N[C@@H](CO)C(NCC(N[C@H]2CSSC[C@H](NC(CNC([C@H](CC(C)C)NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]([C@H](CC)C)NC([C@@H](NC([C@@H](NC([C@H](CCSC)NC([C@H](CCCCN)NC([C@@H](NC(CNC([C@@H](NC2=O)CC3=CC=CC=C3)=O)=O)CCCNC(N)=N)=O)=O)=O)CC(O)=O)=O)CCCNC(N)=N)=O)=O)CO)=O)CO)=O)CO)=O)CO)=O)=O)=O)=O)C(N[C@@H](CCCCN)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC4=CNC=N4)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:124584-08-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1901") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Brain natriuretic peptide-32") AnnotationAssertion(Annotation( "DrugCentral") "Human brain natriuretic factor-32") AnnotationAssertion(Annotation( "DrugCentral") "Human brain natriuretic peptide-32") AnnotationAssertion(Annotation( "DrugCentral") "Natriuretic peptide type-B") AnnotationAssertion(Annotation( "DrugCentral") "nesiritide recombinant") AnnotationAssertion( "CHEBI:135919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nesiritide") SubClassOf( ) # Class: (fesoterodine) AnnotationAssertion( "0") AnnotationAssertion( "C26H37NO3") AnnotationAssertion( "InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1") AnnotationAssertion( "DCCSDBARQIPTGU-HSZRJFAPSA-N") AnnotationAssertion( "411.578") AnnotationAssertion( "411.27734") AnnotationAssertion( "[C@H](CCN(C(C)C)C(C)C)(C1=C(OC(C(C)C)=O)C=CC(=C1)CO)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:286930-02-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4191") AnnotationAssertion( "HMDB:HMDB0015648") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fesoterodine fumarate") AnnotationAssertion(Annotation( "DrugCentral") "toviaz") AnnotationAssertion( "CHEBI:135920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fesoterodine") SubClassOf( ) # Class: (pramlintide) AnnotationAssertion( "0") AnnotationAssertion( "C171H267N51O53S2") AnnotationAssertion( "InChI=1S/C171H267N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114-73-276-277-74-115(210-140(245)95(173)38-28-29-49-172)158(263)204-108(65-124(179)237)153(258)217-131(85(16)226)164(269)191-84(15)139(244)216-133(87(18)228)168(273)211-114/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1") AnnotationAssertion( "TZIRZGBAFTZREM-MKAGXXMWSA-N") AnnotationAssertion( "3949.399") AnnotationAssertion( "3946.92068") AnnotationAssertion( "[H]N[C@@H](CCCCN)C(N[C@H]1CSSC[C@H](NC([C@H]([C@@H](C)O)NC([C@H](C)NC([C@H]([C@@H](C)O)NC([C@@H](NC1=O)CC(N)=O)=O)=O)=O)=O)C(N[C@@H](C)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(N[C@@H](CC(N)=O)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CC3=CNC=N3)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(N)=O)C(N[C@@H](CC4=CC=CC=C4)C(NCC(N5CCC[C@H]5C(N[C@@H]([C@H](CC)C)C(N[C@@H](CC(C)C)C(N6CCC[C@H]6C(N7CCC[C@H]7C(N[C@@H]([C@@H](C)O)C(N[C@@H](CC(N)=O)C(N[C@@H](C(C)C)C(NCC(N[C@@H](CO)C(N[C@@H](CC(N)=O)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CC8=CC=C(O)C=C8)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:151126-32-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2236") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pramlintide acetate") AnnotationAssertion(Annotation( "DrugCentral") "symlin") AnnotationAssertion( "CHEBI:135922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pramlintide") SubClassOf( ) # Class: (migalastat) AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO4") AnnotationAssertion( "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1") AnnotationAssertion( "LXBIFEVIBLOUGU-DPYQTVNSSA-N") AnnotationAssertion( "163.172") AnnotationAssertion( "163.08446") AnnotationAssertion( "[C@H]1([C@H]([C@H]([C@H](NC1)CO)O)O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:108147-54-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5110") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1-Deoxygalactonojirimycin") AnnotationAssertion(Annotation( "DrugCentral") "1-Deoxygalactonojirimycin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "GR181413A") AnnotationAssertion(Annotation( "DrugCentral") "galafold") AnnotationAssertion(Annotation( "DrugCentral") "migalastat HCl") AnnotationAssertion(Annotation( "DrugCentral") "migalastat hydrochloride") AnnotationAssertion( "CHEBI:135923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "migalastat") SubClassOf( ) # Class: (lisdexamfetamine) AnnotationAssertion( "0") AnnotationAssertion( "C15H25N3O") AnnotationAssertion( "InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1") AnnotationAssertion( "VOBHXZCDAVEXEY-JSGCOSHPSA-N") AnnotationAssertion( "263.379") AnnotationAssertion( "263.19976") AnnotationAssertion( "C([C@@H](NC([C@H](CCCCN)N)=O)C)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:608137-32-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4135") AnnotationAssertion( "HMDB:HMDB0015385") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "lisdexamfetamine dimesylate") AnnotationAssertion(Annotation( "DrugCentral") "lisdexamphetamine") AnnotationAssertion(Annotation( "DrugCentral") "vyvanse") AnnotationAssertion( "CHEBI:135925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lisdexamfetamine") SubClassOf( ) # Class: (doripenem) AnnotationAssertion( "0") AnnotationAssertion( "C15H24N4O6S2") AnnotationAssertion( "InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1") AnnotationAssertion( "AVAACINZEOAHHE-VFZPANTDSA-N") AnnotationAssertion( "420.507") AnnotationAssertion( "420.11373") AnnotationAssertion( "C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)CNS(N)(=O)=O)=C(N2C1=O)C(O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:148016-81-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4149") AnnotationAssertion( "HMDB:HMDB0041883") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "doribax") AnnotationAssertion(Annotation( "DrugCentral") "doripenem hydrate") AnnotationAssertion( "CHEBI:135928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doripenem") SubClassOf( ) # Class: (silodosin) AnnotationAssertion( "0") AnnotationAssertion( "C25H32F3N3O4") AnnotationAssertion( "InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1") AnnotationAssertion( "PNCPYILNMDWPEY-QGZVFWFLSA-N") AnnotationAssertion( "495.535") AnnotationAssertion( "495.23449") AnnotationAssertion( "C[C@H](CC1=CC=2CCN(CCCO)C2C(=C1)C(N)=O)NCCOC3=CC=CC=C3OCC(F)(F)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:160970-54-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4151") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "rapaflo") AnnotationAssertion(Annotation( "DrugCentral") "silodoshin") AnnotationAssertion(Annotation( "DrugCentral") "silodyx") AnnotationAssertion(Annotation( "DrugCentral") "urief") AnnotationAssertion(Annotation( "DrugCentral") "urorec") AnnotationAssertion( "CHEBI:135929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silodosin") SubClassOf( ) # Class: (lercanidipine) AnnotationAssertion( "0") AnnotationAssertion( "C36H41N3O6") AnnotationAssertion( "InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3") AnnotationAssertion( "ZDXUKAKRHYTAKV-UHFFFAOYSA-N") AnnotationAssertion( "611.729") AnnotationAssertion( "611.29954") AnnotationAssertion( "C1(C(=C(NC(=C1C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C)C)C(=O)OC)C4=CC=CC(=C4)[N+](=O)[O-]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:100427-26-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4157") AnnotationAssertion( "HMDB:HMDB0014669") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "lercanidipine HCl") AnnotationAssertion(Annotation( "DrugCentral") "lercanidipine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "masnidipine") AnnotationAssertion(Annotation( "DrugCentral") "zanidip") AnnotationAssertion( "CHEBI:135930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lercanidipine") SubClassOf( ) # Class: (dexlansoprazole) AnnotationAssertion( "0") AnnotationAssertion( "C16H14F3N3O2S") AnnotationAssertion( "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1") AnnotationAssertion( "MJIHNNLFOKEZEW-RUZDIDTESA-N") AnnotationAssertion( "369.363") AnnotationAssertion( "369.07588") AnnotationAssertion( "CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:138530-94-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4162") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(R)-Lansoprazole") AnnotationAssertion(Annotation( "DrugCentral") "R-Lansoprazole") AnnotationAssertion(Annotation( "DrugCentral") "TAK-390") AnnotationAssertion(Annotation( "DrugCentral") "TAK-390MR") AnnotationAssertion(Annotation( "DrugCentral") "dexilant") AnnotationAssertion(Annotation( "DrugCentral") "dexlansoprazole sesquihydrate") AnnotationAssertion(Annotation( "DrugCentral") "kapidex") AnnotationAssertion( "CHEBI:135931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexlansoprazole") SubClassOf( ) SubClassOf( ) # Class: (stannous fluoride) AnnotationAssertion( "0") AnnotationAssertion( "F2Sn") AnnotationAssertion( "InChI=1S/2FH.Sn/h2*1H;/q;;+2/p-2") AnnotationAssertion( "ANOBYBYXJXCGBS-UHFFFAOYSA-L") AnnotationAssertion( "156.707") AnnotationAssertion( "157.89901") AnnotationAssertion( "F[Sn]F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-47-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7783-47-3") AnnotationAssertion( "Chemspider:22956") AnnotationAssertion( "DrugBank:DB11092") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4273") AnnotationAssertion( "KEGG:D05919") AnnotationAssertion( "Wikipedia:Tin(II)_fluoride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "GingiMed") AnnotationAssertion(Annotation( "DrugCentral") "difluorostannylene") AnnotationAssertion(Annotation( "DrugCentral") "fluoristan") AnnotationAssertion(Annotation( "ChemIDplus") "stannous fluoride (SnF2)") AnnotationAssertion(Annotation( "ChemIDplus") "tin bifluoride") AnnotationAssertion(Annotation( "ChemIDplus") "tin difluoride") AnnotationAssertion(Annotation( "ChemIDplus") "tin fluoride (SnF2)") AnnotationAssertion(Annotation( "ChemIDplus") "tin(II) fluoride") AnnotationAssertion( "CHEBI:135933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stannous fluoride") SubClassOf( ) # Class: (selenium sulfide) AnnotationAssertion( "0") AnnotationAssertion( "S2Se") AnnotationAssertion( "InChI=1S/S2Se/c1-3-2") AnnotationAssertion( "JNMWHTHYDQTDQZ-UHFFFAOYSA-N") AnnotationAssertion( "143.092") AnnotationAssertion( "143.86066") AnnotationAssertion( "[Se](=S)=S") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7488-56-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4274") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "selenium disulfide") AnnotationAssertion( "CHEBI:135934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenium sulfide") SubClassOf( ) # Class: (tapentadol) AnnotationAssertion( "0") AnnotationAssertion( "C14H23NO") AnnotationAssertion( "InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1") AnnotationAssertion( "KWTWDQCKEHXFFR-SMDDNHRTSA-N") AnnotationAssertion( "221.339") AnnotationAssertion( "221.17796") AnnotationAssertion( "[C@H]([C@H](CN(C)C)C)(CC)C1=CC(O)=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:175591-09-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4283") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nucynta") AnnotationAssertion(Annotation( "DrugCentral") "tapentadol HCl") AnnotationAssertion(Annotation( "DrugCentral") "tapentadol hydrochloride") AnnotationAssertion( "CHEBI:135935") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tapentadol") SubClassOf( ) # Class: (lacosamide) AnnotationAssertion( "0") AnnotationAssertion( "C13H18N2O3") AnnotationAssertion( "InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1") AnnotationAssertion( "VPPJLAIAVCUEMN-GFCCVEGCSA-N") AnnotationAssertion( "250.294") AnnotationAssertion( "250.13174") AnnotationAssertion( "C(NC([C@H](NC(C)=O)COC)=O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:175481-36-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4310") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "SPM-927") AnnotationAssertion(Annotation( "DrugCentral") "erlosamide") AnnotationAssertion(Annotation( "DrugCentral") "ertosamide") AnnotationAssertion(Annotation( "DrugCentral") "harkoseride") AnnotationAssertion(Annotation( "DrugCentral") "vimpat") AnnotationAssertion( "CHEBI:135939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lacosamide") SubClassOf( ) # Class: (4-dimethylaminophenol) AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO") AnnotationAssertion( "InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3") AnnotationAssertion( "JVVRCYWZTJLJSG-UHFFFAOYSA-N") AnnotationAssertion( "137.179") AnnotationAssertion( "137.08406") AnnotationAssertion( "C=1C=C(C=CC1N(C)C)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:619-60-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4312") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DMAP") AnnotationAssertion(Annotation( "DrugCentral") "N,N-Dimethyl-4-aminophenol") AnnotationAssertion( "CHEBI:135941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-dimethylaminophenol") SubClassOf( ) SubClassOf( ) # Class: (sincalide) AnnotationAssertion( "0") AnnotationAssertion( "C49H62N10O16S3") AnnotationAssertion( "InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1") AnnotationAssertion( "IZTQOLKUZKXIRV-YRVFCXMDSA-N") AnnotationAssertion( "1143.274") AnnotationAssertion( "1142.35074") AnnotationAssertion( "N(C([C@@H](N[H])CC(O)=O)=O)[C@@H](CC1=CC=C(OS(=O)(=O)O)C=C1)C(N[C@@H](CCSC)C(NCC(N[C@@H](CC2=CNC3=C2C=CC=C3)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@@H](CC4=CC=CC=C4)C(N)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:25126-32-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4627") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "SQ 19844") AnnotationAssertion(Annotation( "DrugCentral") "SQ-19844") AnnotationAssertion(Annotation( "ChEBI") "cholecystokinin-8") AnnotationAssertion( "CHEBI:135946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sincalide") SubClassOf( ) # Class: (bazedoxifene) AnnotationAssertion( "0") AnnotationAssertion( "C30H34N2O3") AnnotationAssertion( "InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3") AnnotationAssertion( "UCJGJABZCDBEDK-UHFFFAOYSA-N") AnnotationAssertion( "470.604") AnnotationAssertion( "470.25694") AnnotationAssertion( "C(N1C(=C(C2=C1C=CC(=C2)O)C)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCCC5") AnnotationAssertion(Annotation( "DrugCentral") "CAS:198481-32-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4334") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "TSE-424") AnnotationAssertion(Annotation( "DrugCentral") "TSE424") AnnotationAssertion(Annotation( "DrugCentral") "bazedoxifene acetate") AnnotationAssertion(Annotation( "DrugCentral") "conbriza") AnnotationAssertion( "CHEBI:135947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bazedoxifene") SubClassOf( ) # Class: (amifampridine) AnnotationAssertion( "0") AnnotationAssertion( "C5H7N3") AnnotationAssertion( "InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)") AnnotationAssertion( "OYTKINVCDFNREN-UHFFFAOYSA-N") AnnotationAssertion( "109.129") AnnotationAssertion( "109.06400") AnnotationAssertion( "NC=1C(N)=CN=CC1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54-96-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4336") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "3,4-DAP") AnnotationAssertion(Annotation( "DrugCentral") "DAP") AnnotationAssertion(Annotation( "DrugCentral") "amifampridin") AnnotationAssertion(Annotation( "DrugCentral") "amifampridine phosphate") AnnotationAssertion(Annotation( "DrugCentral") "firdapse") AnnotationAssertion( "CHEBI:135948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amifampridine") SubClassOf( ) # Class: (ambrisentan) AnnotationAssertion( "0") AnnotationAssertion( "C22H22N2O4") AnnotationAssertion( "InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1") AnnotationAssertion( "OUJTZYPIHDYQMC-LJQANCHMSA-N") AnnotationAssertion( "378.422") AnnotationAssertion( "378.15796") AnnotationAssertion( "C([C@H](OC=1N=C(C)C=C(N1)C)C(O)=O)(OC)(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:177036-94-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4337") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "LU 208075") AnnotationAssertion(Annotation( "DrugCentral") "LU208075") AnnotationAssertion(Annotation( "DrugCentral") "letairis") AnnotationAssertion(Annotation( "DrugCentral") "volibris") AnnotationAssertion( "CHEBI:135949") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ambrisentan") SubClassOf( ) # Class: (voclosporin) AnnotationAssertion( "0") AnnotationAssertion( "C63H111N11O12") AnnotationAssertion( "InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1") AnnotationAssertion( "BICRTLVBTLFLRD-PTWUADNWSA-N") AnnotationAssertion( "1214.624") AnnotationAssertion( "1213.84137") AnnotationAssertion( "[C@H]([C@@H](C/C=C/C=C)C)(O)[C@@]1(N(C)C(=O)[C@](C(C)C)(N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC([C@@H](N(C([C@@](NC([C@@H](N(C(CN(C([C@@H](NC1=O)CC)=O)C)=O)C)CC(C)C)=O)(C(C)C)[H])=O)C)CC(C)C)=O)[H])[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:515814-01-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4366") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ISA 247") AnnotationAssertion(Annotation( "DrugCentral") "ISA-247") AnnotationAssertion(Annotation( "DrugCentral") "ISA247") AnnotationAssertion(Annotation( "DrugCentral") "ISATX247") AnnotationAssertion( "CHEBI:135957") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "voclosporin") SubClassOf( ) # Class: (xenon (133Xe) gas) AnnotationAssertion(Annotation( "DrugCentral") "CAS:14932-42-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4371") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "XENON XE-133") AnnotationAssertion(Annotation( "DrugCentral") "Xe 133") AnnotationAssertion(Annotation( "DrugCentral") "Xenon-133") AnnotationAssertion( "CHEBI:135959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenon (133Xe) gas") SubClassOf( ) # Class: (degarelix) AnnotationAssertion( "0") AnnotationAssertion( "C82H103ClN18O16") AnnotationAssertion( "InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1") AnnotationAssertion( "MEUCPCLKGZSHTA-XYAYPHGZSA-N") AnnotationAssertion( "1632.262") AnnotationAssertion( "1630.74880") AnnotationAssertion( "C(N[C@@H](C(N[C@H](CC1=CC=C(C=C1)Cl)C(N[C@H](CC2=CN=CC=C2)C(N[C@@H](CO)C(N[C@@H](CC3=CC=C(C=C3)NC([C@@]4(CC(NC(N4)=O)=O)[H])=O)C(N[C@H](CC5=CC=C(C=C5)NC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCNC(C)C)C(N6CCC[C@H]6C(N[C@H](C)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CC7=CC8=C(C=C7)C=CC=C8)(=O)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:214766-78-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4379") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "degarelix acetate") AnnotationAssertion(Annotation( "DrugCentral") "firmagon") AnnotationAssertion( "CHEBI:135961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "degarelix") SubClassOf( ) # Class: (difetarsone) AnnotationAssertion( "0") AnnotationAssertion( "C14H18As2N2O6") AnnotationAssertion( "InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)") AnnotationAssertion( "YQVALJGIKVYRNI-UHFFFAOYSA-N") AnnotationAssertion( "460.146") AnnotationAssertion( "459.95968") AnnotationAssertion( "[As](=O)(O)(O)C1=CC=C(C=C1)NCCNC2=CC=C(C=C2)[As](=O)(O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3639-19-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4419") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diphetarsone") AnnotationAssertion( "CHEBI:135969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "difetarsone") SubClassOf( ) # Class: (meradimate) AnnotationAssertion( "0") AnnotationAssertion( "C17H25NO2") AnnotationAssertion( "InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3") AnnotationAssertion( "SOXAGEOHPCXXIO-UHFFFAOYSA-N") AnnotationAssertion( "275.387") AnnotationAssertion( "275.18853") AnnotationAssertion( "C(C)(C)C1C(OC(=O)C2=C(N)C=CC=C2)CC(CC1)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:134-09-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4444") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-aminobenzoate") AnnotationAssertion(Annotation( "DrugCentral") "menthyl anthranilate") AnnotationAssertion( "CHEBI:135974") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meradimate") SubClassOf( ) # Class: (menthyl salicylate) AnnotationAssertion( "0") AnnotationAssertion( "C17H24O3") AnnotationAssertion( "InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1") AnnotationAssertion( "SJOXEWUZWQYCGL-DVOMOZLQSA-N") AnnotationAssertion( "276.371") AnnotationAssertion( "276.17254") AnnotationAssertion( "C(C)(C)[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2)C[C@@H](CC1)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:89-46-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4460") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "menthyl salicylate, (+/-)-") AnnotationAssertion( "CHEBI:135976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "menthyl salicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (domiphen) AnnotationAssertion( "+1") AnnotationAssertion( "C22H40NO") AnnotationAssertion( "InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1") AnnotationAssertion( "YXUPZGKORWTXID-UHFFFAOYSA-N") AnnotationAssertion( "334.560") AnnotationAssertion( "334.31044") AnnotationAssertion( "O(CC[N+](CCCCCCCCCCCC)(C)C)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13900-14-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4463") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "domiphen bromide") AnnotationAssertion(Annotation( "DrugCentral") "domiphen chloride") AnnotationAssertion(Annotation( "DrugCentral") "domiphen hydroxide") AnnotationAssertion( "CHEBI:135978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "domiphen") SubClassOf( ) # Class: (teriparatide) AnnotationAssertion( "0") AnnotationAssertion( "C181H291N55O51S2") AnnotationAssertion( "InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-/m0/s1") AnnotationAssertion( "OGBMKVWORPGQRR-UMXFMPSGSA-N") AnnotationAssertion( "4117.724") AnnotationAssertion( "4115.13094") AnnotationAssertion( "[H]N[C@@H](CO)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(N[C@@H](CCC(O)=O)C(N[C@@H]([C@H](CC)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCSC)C(N[C@@H](CC1=CNC=N1)C(N[C@@H](CC(N)=O)C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CCCCN)C(N[C@@H](CC2=CNC=N2)C(N[C@@H](CC(C)C)C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(N[C@@H](CCSC)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](C(C)C)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC3=CNC4=C3C=CC=C4)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCCN)C(N[C@@H](CCCCN)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC5=CNC=N5)C(N[C@@H](CC(N)=O)C(N[C@@H](CC6=CC=CC=C6)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:52232-67-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4514") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "forsteo") AnnotationAssertion(Annotation( "DrugCentral") "hPTH 1-34") AnnotationAssertion(Annotation( "DrugCentral") "parathar") AnnotationAssertion(Annotation( "DrugCentral") "teriparatide acetate") AnnotationAssertion(Annotation( "DrugCentral") "teriparatide recombinant human") AnnotationAssertion( "CHEBI:135983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teriparatide") SubClassOf( ) # Class: (fluclorolone) AnnotationAssertion( "0") AnnotationAssertion( "C21H25Cl2FO5") AnnotationAssertion( "InChI=1S/C21H25Cl2FO5/c1-18-4-3-10(26)5-13(18)14(24)6-12-11-7-16(27)21(29,17(28)9-25)19(11,2)8-15(22)20(12,18)23/h3-5,11-12,14-16,25,27,29H,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18-,19-,20-,21-/m0/s1") AnnotationAssertion( "VTWKPILBIUBMDS-OTJLYDAYSA-N") AnnotationAssertion( "447.325") AnnotationAssertion( "446.10631") AnnotationAssertion( "Cl[C@@]12[C@]([C@]3([C@@](C[C@@H]1Cl)(C)[C@]([C@@H](C3)O)(C(CO)=O)O)[H])(C[C@@H](C=4[C@]2(C)C=CC(C4)=O)F)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3693-38-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4546") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluclorolone") SubClassOf( ) # Class: (fluprednidene) AnnotationAssertion( "0") AnnotationAssertion( "C22H27FO5") AnnotationAssertion( "InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "YVHXHNGGPURVOS-SBTDHBFYSA-N") AnnotationAssertion( "390.446") AnnotationAssertion( "390.18425") AnnotationAssertion( "F[C@@]12[C@]([C@]3([C@@](C[C@@H]1O)(C)[C@](C(C3)=C)(C(CO)=O)O)[H])(CCC=4[C@]2(C)C=CC(C4)=O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2193-87-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4553") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fluprednylidene") AnnotationAssertion( "CHEBI:135989") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluprednidene") SubClassOf( ) # Class: (nomegestrol) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O3") AnnotationAssertion( "InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1") AnnotationAssertion( "KZUIYQJTUIACIG-YBZCJVABSA-N") AnnotationAssertion( "328.446") AnnotationAssertion( "328.20384") AnnotationAssertion( "C[C@@]12[C@]([C@]3([C@](CC1)([C@@]4(C(C(=C3)C)=CC(CC4)=O)[H])[H])[H])(CC[C@@]2(C(C)=O)O)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:58691-88-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4567") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:135993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nomegestrol") SubClassOf( ) # Class: (levomethadone) AnnotationAssertion( "A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1") AnnotationAssertion( "USSIQXCVUWKGNF-QGZVFWFLSA-N") AnnotationAssertion( "309.453") AnnotationAssertion( "309.20926") AnnotationAssertion( "CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-58-6") AnnotationAssertion( "Chemspider:20904") AnnotationAssertion( "DrugBank:DB13515") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4586") AnnotationAssertion( "KEGG:D08121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20308640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21371149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25669614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27974484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29393208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29902789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31842942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32302325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32586692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32903474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33345336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33423953") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3213668") AnnotationAssertion( "Wikipedia:Levomethadone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R)-6-(dimethylamino)-4,4-diphenylheptan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "(6R)-methadone") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChEBI") "(R)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "L-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChEBI") "R-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "l-methadone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levometadona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomethadone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomethadonum") AnnotationAssertion( "CHEBI:136003") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levomethadone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylnaltrexone) AnnotationAssertion( "+1") AnnotationAssertion( "C21H26NO4") AnnotationAssertion( "InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1") AnnotationAssertion( "JVLBPIPGETUEET-GAAHOAFPSA-O") AnnotationAssertion( "356.436") AnnotationAssertion( "356.18563") AnnotationAssertion( "O[C@]12[C@@]34C=5C(O[C@]3(C(CC1)=O)[H])=C(O)C=CC5C[C@]2([N+](CC4)(CC6CC6)C)[H]") AnnotationAssertion(Annotation( "DrugCentral") "CAS:83387-25-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4616") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "methylnaltrexone bromide") AnnotationAssertion(Annotation( "DrugCentral") "methylnaltrexonium") AnnotationAssertion(Annotation( "DrugCentral") "relistor") AnnotationAssertion( "CHEBI:136007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylnaltrexone") SubClassOf( ) # Class: ((6S)-5-methyltetrahydrofolic acid) AnnotationAssertion( "A 5-methyltetrahydrofolic acid that has 6S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25N7O6") AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1") AnnotationAssertion( "ZNOVTXRBGFNYRX-STQMWFEESA-N") AnnotationAssertion( "459.463") AnnotationAssertion( "459.18663") AnnotationAssertion( "CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2") AnnotationAssertion( "CHEBI:41381") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31690-09-2") AnnotationAssertion( "Chemspider:392351") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4621") AnnotationAssertion( "HMDB:HMDB0254053") AnnotationAssertion( "KEGG:D09353") AnnotationAssertion( "PDBeChem:C2F") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15612825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17622258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20423084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32370802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33255787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33375730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33925570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34953391") AnnotationAssertion( "Patent:US2007190596") AnnotationAssertion( "Patent:US2010151533") AnnotationAssertion( "Wikipedia:Levomefolic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6S)-5-methyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "(6S)-5-methyl-THF") AnnotationAssertion(Annotation( "ChEBI") "(6S)-5-methylTHFA") AnnotationAssertion(Annotation( "ChemIDplus") "L-5-methyltetrahydrofolate") AnnotationAssertion(Annotation( "KEGG_DRUG") "L-5-methyltetrahydrofolic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide levomefolique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido levomefolico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum levomefolicum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomefolic acid") AnnotationAssertion( "CHEBI:136009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6S)-5-methyltetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-oxo-5alpha-steroid) AnnotationAssertion( "A 3-oxo steroid that has alpha configuration at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CC[C@@]4(C2(CCC(C4)=O)C)[H]") AnnotationAssertion( "CHEBI:1622") AnnotationAssertion( "CHEBI:20150") AnnotationAssertion( "KEGG:C02940") AnnotationAssertion( "MetaCyc:3-Oxo-5-Alpha-Steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxo 5alpha- steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo 5alpha- steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo 5alpha-steroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-5alpha-steroid") AnnotationAssertion( "CHEBI:13601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-5alpha-steroid") SubClassOf( ) # Class: (octyltriethoxysilane) AnnotationAssertion( "0") AnnotationAssertion( "C14H32O3Si") AnnotationAssertion( "InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3") AnnotationAssertion( "MSRJTTSHWYDFIU-UHFFFAOYSA-N") AnnotationAssertion( "276.488") AnnotationAssertion( "276.21207") AnnotationAssertion( "[Si](CCCCCCCC)(OCC)(OCC)OCC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2943-75-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4640") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "triethoxycaprylsilan") AnnotationAssertion(Annotation( "DrugCentral") "triethoxyoctylsilane") AnnotationAssertion( "CHEBI:136012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octyltriethoxysilane") SubClassOf( ) # Class: (diazolidinylurea) AnnotationAssertion( "0") AnnotationAssertion( "C8H14N4O7") AnnotationAssertion( "InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)") AnnotationAssertion( "SOROIESOUPGGFO-UHFFFAOYSA-N") AnnotationAssertion( "278.220") AnnotationAssertion( "278.08625") AnnotationAssertion( "N(C(NCO)=O)(CO)C1N(CO)C(N(C1=O)CO)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:78491-02-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4652") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diazolidinyl urea") AnnotationAssertion( "CHEBI:136014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazolidinylurea") SubClassOf( ) # Class: (morniflumate) AnnotationAssertion( "0") AnnotationAssertion( "C19H20F3N3O3") AnnotationAssertion( "InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)") AnnotationAssertion( "LDXSPUSKBDTEKA-UHFFFAOYSA-N") AnnotationAssertion( "395.376") AnnotationAssertion( "395.14568") AnnotationAssertion( "N(C1=C(C(OCCN2CCOCC2)=O)C=CC=N1)C3=CC(C(F)(F)F)=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:65847-85-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4672") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:136018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morniflumate") SubClassOf( ) # Class: (ornipressin) AnnotationAssertion( "0") AnnotationAssertion( "C45H63N13O12S2") AnnotationAssertion( "InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1") AnnotationAssertion( "MUNMIGOEDGHVLE-LGYYRGKSSA-N") AnnotationAssertion( "1042.196") AnnotationAssertion( "1041.41606") AnnotationAssertion( "[H]N[C@H]1CSSC[C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC1=O)CC2=CC=C(O)C=C2)=O)CC3=CC=CC=C3)=O)CCC(N)=O)=O)CC(N)=O)=O)C(N4CCC[C@H]4C(N[C@@H](CCCN)C(NCC(N)=O)=O)=O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3397-23-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4679") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ornithine-vasopressin") AnnotationAssertion(Annotation( "DrugCentral") "orpressin") AnnotationAssertion( "CHEBI:136020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornipressin") SubClassOf( ) # Class: (phenylmercuric nitrate) AnnotationAssertion( "0") AnnotationAssertion( "C6H5HgNO3") AnnotationAssertion( "InChI=1S/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1") AnnotationAssertion( "PDTFCHSETJBPTR-UHFFFAOYSA-N") AnnotationAssertion( "339.708") AnnotationAssertion( "340.99759") AnnotationAssertion( "[Hg](O[N+]([O-])=O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:55-68-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4688") AnnotationAssertion( "PPDB:2839") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:136021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylmercuric nitrate") SubClassOf( ) # Class: (afamelanotide) AnnotationAssertion( "A polypeptide comprising of 13 amino acids which is an analogue of alpha-melanocyte stimulating hormone. It is approved as a dermatologic drug for the prevention of phototoxicity in adult patients with erythropoietic protoporphyria.") AnnotationAssertion( "0") AnnotationAssertion( "C78H111N21O19") AnnotationAssertion( "InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1") AnnotationAssertion( "UAHFGYDRQSXQEB-LEBBXHLNSA-N") AnnotationAssertion( "1646.874") AnnotationAssertion( "1645.83651") AnnotationAssertion( "CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75921-69-6") AnnotationAssertion( "DrugBank:DB04931") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4836") AnnotationAssertion( "KEGG:D10511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16293341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16647700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21073357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21597671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23277150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23407924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23884489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25230094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25402764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25470471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25494545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25607635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25607828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26132941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26979527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28003770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28063031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30517779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31660977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31987791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32186677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32459219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32811524") AnnotationAssertion( "Patent:NZ554427") AnnotationAssertion( "Wikipedia:Afamelanotide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyl-L-seryl-L-tyrosyl-L-seryl-L-norleucyl-L-alpha-glutamyl-L-histidyl-D-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Nle-7-Phe-alpha-MSH") AnnotationAssertion(Annotation( "ChEBI") "Ac-Ser-Tyr-Ser-Nle-Glu-His-D-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2") AnnotationAssertion(Annotation( "ChemIDplus") "CUV 1647") AnnotationAssertion(Annotation( "ChEBI") "CUV-1647") AnnotationAssertion(Annotation( "ChemIDplus") "CUV1647") AnnotationAssertion(Annotation( "ChEBI") "N-acteyl-L-Ser-L-Tyr-L-Ser-L-Nle-L-Glu-L-His-D-Phe-L-Arg-L-Trp-Gly-L-Lys-L-Pro-L-Val-NH2") AnnotationAssertion(Annotation( "ChemIDplus") "NDP-MSH") AnnotationAssertion(Annotation( "ChEBI") "NDP-alpha-MSH") AnnotationAssertion(Annotation( "ChEBI") "Nle(4)-D-Phe(7)-alpha-melanocyte-stimulating hormone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Scenesse") AnnotationAssertion(Annotation( "ChEBI") "[Nle(4),D-Phe(7)]-alpha-MSH") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "afamelanotida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "afamelanotide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "afamelanotidum") AnnotationAssertion(Annotation( "ChemIDplus") "melanotan I") AnnotationAssertion(Annotation( "ChemIDplus") "melanotan-1") AnnotationAssertion( "CHEBI:136034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "afamelanotide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levomilnacipran) AnnotationAssertion( "0") AnnotationAssertion( "C15H22N2O") AnnotationAssertion( "InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1") AnnotationAssertion( "GJJFMKBJSRMPLA-DZGCQCFKSA-N") AnnotationAssertion( "246.349") AnnotationAssertion( "246.17321") AnnotationAssertion( "C(N(CC)CC)(=O)[C@@]1([C@@H](C1)CN)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:96847-54-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4864") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fetzima") AnnotationAssertion(Annotation( "DrugCentral") "levomilnacipran HCl") AnnotationAssertion(Annotation( "DrugCentral") "levomilnacipran hydrochloride") AnnotationAssertion( "CHEBI:136040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levomilnacipran") SubClassOf( ) # Class: (vonoprazan) AnnotationAssertion( "0") AnnotationAssertion( "C17H16FN3O2S") AnnotationAssertion( "InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3") AnnotationAssertion( "BFDBKMOZYNOTPK-UHFFFAOYSA-N") AnnotationAssertion( "345.393") AnnotationAssertion( "345.09473") AnnotationAssertion( "C1=CC=C(C(=C1)C2=CC(=CN2S(C=3C=NC=CC3)(=O)=O)CNC)F") AnnotationAssertion(Annotation( "DrugCentral") "CAS:881681-00-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4993") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "TAK-438") AnnotationAssertion(Annotation( "DrugCentral") "takecab") AnnotationAssertion(Annotation( "DrugCentral") "vonoprazan fumarate") AnnotationAssertion( "CHEBI:136048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vonoprazan") SubClassOf( ) # Class: (ozenoxacin) AnnotationAssertion( "0") AnnotationAssertion( "C21H21N3O3") AnnotationAssertion( "InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)") AnnotationAssertion( "XPIJWUTXQAGSLK-UHFFFAOYSA-N") AnnotationAssertion( "363.411") AnnotationAssertion( "363.15829") AnnotationAssertion( "C1(=C(C=CC2=C1N(C=C(C2=O)C(O)=O)C3CC3)C=4C=NC(=C(C4)C)NC)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:245765-41-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5058") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "T 3912") AnnotationAssertion(Annotation( "DrugCentral") "T-3912") AnnotationAssertion(Annotation( "DrugCentral") "zebiax") AnnotationAssertion( "CHEBI:136050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ozenoxacin") SubClassOf( ) # Class: (lusutrombopag) AnnotationAssertion( "0") AnnotationAssertion( "C29H32Cl2N2O5S") AnnotationAssertion( "InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1") AnnotationAssertion( "NOZIJMHMKORZBA-KJCUYJGMSA-N") AnnotationAssertion( "591.548") AnnotationAssertion( "590.14090") AnnotationAssertion( "C1=CC=C(C(=C1C=2N=C(SC2)NC(C=3C=C(C(=C(C3)Cl)/C=C(/C(O)=O)\\C)Cl)=O)OC)[C@H](C)OCCCCCC") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1110766-97-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5059") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "S 888711") AnnotationAssertion(Annotation( "DrugCentral") "S-888711") AnnotationAssertion(Annotation( "DrugCentral") "mulpleta") AnnotationAssertion( "CHEBI:136051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lusutrombopag") SubClassOf( ) # Class: (4-hydroxy carboxylic acid) AnnotationAssertion( "Any hydroxy carboxylic acid which contains a hydroxy substituent gamma to a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5O3R3") AnnotationAssertion( "101.081") AnnotationAssertion( "101.02387") AnnotationAssertion( "*C(C(C(C(O)=O)*)*)O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyacids") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "a 4-hydroxyacid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxyacid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxyacids") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxycarboxylic acids") AnnotationAssertion( "CHEBI:13611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy carboxylic acid") SubClassOf( ) # Class: (glycol) AnnotationAssertion( "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Glykol") AnnotationAssertion( "CHEBI:13643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycol") SubClassOf( ) # Class: (4-hydroxy monocarboxylic acid anion) AnnotationAssertion( "A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a 4-hydroxycarboxylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H4O3R3") AnnotationAssertion( "100.073") AnnotationAssertion( "100.01604") AnnotationAssertion( "*C(C(C(C(=O)[O-])*)*)O") AnnotationAssertion( "MetaCyc:CPD-8575") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyacid anions") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylate") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylates") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxycarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylate") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylates") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylic acid anion") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxymonocarboxylic acid anions") AnnotationAssertion(Annotation( "UniProt") "a 4-hydroxyacid") AnnotationAssertion(Annotation( "ChEBI") "a 4-hydroxyacid anion") AnnotationAssertion( "CHEBI:136596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy monocarboxylic acid anion") SubClassOf( ) # Class: (theaflavin) AnnotationAssertion( "A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea.") AnnotationAssertion( "0") AnnotationAssertion( "C29H24O12") AnnotationAssertion( "InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1") AnnotationAssertion( "IPMYMEWFZKHGAX-ZKSIBHASSA-N") AnnotationAssertion( "564.495") AnnotationAssertion( "564.12678") AnnotationAssertion( "[C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4670-05-7") AnnotationAssertion( "Chemspider:102754") AnnotationAssertion( "FooDB:FDB012511") AnnotationAssertion( "HMDB:HMDB0005788") AnnotationAssertion( "KNApSAcK:C00009348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26386739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26851019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27237789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27756182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27838465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28190756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28381812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28639145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28939421") AnnotationAssertion( "Patent:KR20080052675") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:25497520") AnnotationAssertion( "Wikipedia:Theaflavin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-theaflavin") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one") AnnotationAssertion(Annotation( "IUPAC") "3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "theaflavine") AnnotationAssertion( "CHEBI:136609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "theaflavin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aci-nitro compound) AnnotationAssertion( "Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds.") AnnotationAssertion( "0") AnnotationAssertion( "CHNO2R2") AnnotationAssertion( "59.024") AnnotationAssertion( "59.00073") AnnotationAssertion( "C(*)(=[N+](O)[O-])*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aci-nitro compounds") AnnotationAssertion(Annotation( "ChEBI") "oxime N-oxide") AnnotationAssertion(Annotation( "ChEBI") "oxime N-oxides") AnnotationAssertion( "CHEBI:136622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aci-nitro compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propesticide) AnnotationAssertion( "A prodrug that, on administration, undergoes chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active pesticide for which it is a propesticide.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND84086009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449612") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pro-pesticide") AnnotationAssertion(Annotation( "ChEBI") "pro-pesticides") AnnotationAssertion(Annotation( "ChEBI") "propesticides") AnnotationAssertion( "CHEBI:136643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propesticide") SubClassOf( ) SubClassOf( ) # Class: (proinsecticide) AnnotationAssertion( "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active insecticide for which it is a proinsecticide.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND20386178") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND84086011") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND89021681") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND92003154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16172027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27414472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27976502") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pro-insecticide") AnnotationAssertion(Annotation( "ChEBI") "pro-insecticides") AnnotationAssertion(Annotation( "ChEBI") "proinsecticides") AnnotationAssertion( "CHEBI:136644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proinsecticide") SubClassOf( ) SubClassOf( ) # Class: (proherbicide) AnnotationAssertion( "A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43789627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12232216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27280658") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pro-herbicide") AnnotationAssertion(Annotation( "ChEBI") "pro-herbicides") AnnotationAssertion(Annotation( "ChEBI") "proherbicides") AnnotationAssertion( "CHEBI:136646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proherbicide") SubClassOf( ) SubClassOf( ) # Class: (S100 calcium-binding protein B inhibitor) AnnotationAssertion( "Any inhibitor of S100 calcium-binding protein B.") AnnotationAssertion( "Wikipedia:S100B") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S100 calcium-binding protein B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S100B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S100B inhibitors") AnnotationAssertion( "CHEBI:136651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S100 calcium-binding protein B inhibitor") SubClassOf( ) SubClassOf( ) # Class: (pivaloyloxymethyl ester) AnnotationAssertion( "A acetal obtained from a carboxylic acid by replacement of the hydrogen attached to the carboxy group by a pivaloyloxymethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H11O4R") AnnotationAssertion( "159.160") AnnotationAssertion( "159.06573") AnnotationAssertion( "C(=O)(*)OCOC(C(C)(C)C)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2,2-dimethylpropanoyl)oxy]methyl ester") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2,2-dimethylpropanoyl)oxy]methyl esters") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylacetyloxymethyl esters") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trimethylacetyloxymethyl ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "POM ester") AnnotationAssertion(Annotation( "ChEBI") "POM esters") AnnotationAssertion(Annotation( "ChEBI") "pivaloyloxymethyl esters") AnnotationAssertion(Annotation( "ChEBI") "pivolxil ester") AnnotationAssertion(Annotation( "ChEBI") "pivolxil esters") AnnotationAssertion( "CHEBI:136685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivaloyloxymethyl ester") SubClassOf( ) SubClassOf( ) # Class: (2-methoxyethyl ester) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation between a carboxylic acid and the hydroxy group of 2-methoxyethanol. In contrast to many other water-solubilising esters, the 2-methoxyethyl esters of many amino acids are crystalline, allowing them to be easily purified.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7O3R") AnnotationAssertion( "103.097") AnnotationAssertion( "103.03952") AnnotationAssertion( "C(OCCOC)(=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-methoxyethyl esters") AnnotationAssertion( "CHEBI:136838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methoxyethyl ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-oxo-Delta(4)-steroid group) AnnotationAssertion( "An organic group derived from any 3-oxo-Delta(4)-steroid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O") AnnotationAssertion( "94.111") AnnotationAssertion( "94.04186") AnnotationAssertion( "C1=C(C*)*C(CC1=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-Delta4-steroid group") AnnotationAssertion( "CHEBI:136849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-Delta(4)-steroid group") SubClassOf( ) # Class: (pro-agent) AnnotationAssertion( "A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449612") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pro-agents") AnnotationAssertion(Annotation( "ChEBI") "proagent") AnnotationAssertion(Annotation( "ChEBI") "proagents") AnnotationAssertion( "CHEBI:136859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pro-agent") SubClassOf( ) # Class: (antidote to sarin poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralise the nerve agent sarin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:136860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to sarin poisoning") SubClassOf( ) # Class: (piperazinium(2+)) AnnotationAssertion( "A secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine.") AnnotationAssertion( "+2") AnnotationAssertion( "C4H12N2") AnnotationAssertion( "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+2") AnnotationAssertion( "GLUUGHFHXGJENI-UHFFFAOYSA-P") AnnotationAssertion( "88.152") AnnotationAssertion( "88.09895") AnnotationAssertion( "C1C[NH2+]CC[NH2+]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperazine-1,4-diium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperazinium dication") AnnotationAssertion( "CHEBI:136874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperazinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5beta steroid) AnnotationAssertion( "Any steroid that has beta-configuration at position 5.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5beta steroids") AnnotationAssertion(Annotation( "ChEBI") "5beta-steroid") AnnotationAssertion(Annotation( "ChEBI") "5beta-steroids") AnnotationAssertion( "CHEBI:136889") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta steroid") SubClassOf( ) # Class: (peptidylamide(1+)) AnnotationAssertion( "A peptide cation obtained by protonation of the amino terminus of any peptidylamide; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "(C2H2NOR)n.C2H6N2OR") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptidyl amide(1+)") AnnotationAssertion(Annotation( "UniProt") "peptidylamide") AnnotationAssertion( "CHEBI:136962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptidylamide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinine(1+)) AnnotationAssertion( "The monoprotonated form of quinine, the predominant species at pH7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H25N2O2") AnnotationAssertion( "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1") AnnotationAssertion( "LOUPRKONTZGTKE-WZBLMQSHSA-O") AnnotationAssertion( "325.42470") AnnotationAssertion( "325.19105") AnnotationAssertion( "[H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9R)-9-hydroxy-6'-methoxy-8alpha-cinchonan-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "quinine") AnnotationAssertion( "CHEBI:137041") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetylsalicylate) AnnotationAssertion( "A benzoate that is the conjugate base of acetylsalicylic acid, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H7O4") AnnotationAssertion( "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1") AnnotationAssertion( "BSYNRYMUTXBXSQ-UHFFFAOYSA-M") AnnotationAssertion( "179.14948") AnnotationAssertion( "179.03498") AnnotationAssertion( "CC(=O)Oc1ccccc1C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3906821") AnnotationAssertion( "HMDB:HMDB0001879") AnnotationAssertion( "MetaCyc:CPD-524") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3906821") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(acetyloxy)benzoate") AnnotationAssertion(Annotation( "UniProt") "acetylsalicylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:13719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylsalicylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary ammonium ion) AnnotationAssertion( "An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "H2NR2") AnnotationAssertion( "16.023") AnnotationAssertion( "16.01872") AnnotationAssertion( "*[NH+](*)[H]") AnnotationAssertion( "MetaCyc:Secondary-Amines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a secondary amine") AnnotationAssertion(Annotation( "ChEBI") "secondary amine(1+)") AnnotationAssertion( "CHEBI:137419") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary ammonium ion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dehydroacetic acid) AnnotationAssertion( "A pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O4") AnnotationAssertion( "InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3") AnnotationAssertion( "PGRHXDWITVMQBC-UHFFFAOYSA-N") AnnotationAssertion( "168.147") AnnotationAssertion( "168.04226") AnnotationAssertion( "C1(C(C(C=C(O1)C)=O)C(=O)C)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND87014549") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-45-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18960990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23790920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25813167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4030634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6885696") AnnotationAssertion( "Patent:AU2004287448") AnnotationAssertion( "Patent:US3849579") AnnotationAssertion( "Wikipedia:Dehydroacetic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Biocide 470F") AnnotationAssertion(Annotation( "ChemIDplus") "Methylacetopyronone") AnnotationAssertion( "CHEBI:137426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dehydroacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrandione) AnnotationAssertion( "Any pyran compound that contains an unsaturated six-membered ring with one ring oxygen atom and two oxo substituents.") AnnotationAssertion( "Patent:EP0524495") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrandiones") AnnotationAssertion( "CHEBI:137427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrandione") SubClassOf( ) # Class: (pyran-2,4-dione) AnnotationAssertion( "A pyrandione based on the structure of 2H-pyran-2,4(3H)-dione and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyran-2,4-diones") AnnotationAssertion( "CHEBI:137428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyran-2,4-dione") SubClassOf( ) # Class: (antihypotensive agent) AnnotationAssertion( "A cardiovascular drug that tends to raise reduced blood pressure.") AnnotationAssertion( "Wikipedia:Antihypotensive_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihypotensive agents") AnnotationAssertion(Annotation( "ChEBI") "pressor") AnnotationAssertion(Annotation( "ChEBI") "pressors") AnnotationAssertion(Annotation( "ChEBI") "vasopressor agent") AnnotationAssertion(Annotation( "ChEBI") "vasopressor agents") AnnotationAssertion( "CHEBI:137431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antihypotensive agent") SubClassOf( ) # Class: (furanochromone) AnnotationAssertion( "An organic heterotricyclic compound that is chromone which is ortho-fused to a furan ring and its substituted derivatives thereof.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12967041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3768467") AnnotationAssertion( "Wikipedia:Furanochromone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "furanochromones") AnnotationAssertion( "CHEBI:137443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furanochromone") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (alkylamine) AnnotationAssertion( "Any primary amine in which the substituent attached to nitrogen is an alkyl group.") AnnotationAssertion( "0") AnnotationAssertion( "H2NR") AnnotationAssertion( "16.023") AnnotationAssertion( "16.01872") AnnotationAssertion( "N[*]") AnnotationAssertion( "CHEBI:2587") AnnotationAssertion( "KEGG:C01664") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:13759") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-aminosalicylate(1-)) AnnotationAssertion( "An aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H6NO3") AnnotationAssertion( "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1") AnnotationAssertion( "WUBBRNOQWQTFEX-UHFFFAOYSA-M") AnnotationAssertion( "152.128") AnnotationAssertion( "152.03532") AnnotationAssertion( "C1=C(N)C=C(O)C(C([O-])=O)=C1") AnnotationAssertion( "MetaCyc:CPD-8817") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23118010") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3906055") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "4-aminosalicylate") AnnotationAssertion( "CHEBI:137598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminosalicylate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of 11beta-hydroxysteroid dehydrogenase (EC 1.1.1.146).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxy steroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxy steroid dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid dehydrogenase type 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid dehydrogenase type 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroid:NADP(+) 11-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.146 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.146 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxysteroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxysteroid dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "corticosteroid 11-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "corticosteroid 11-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "corticosteroid 11beta-dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "corticosteroid 11beta-dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, 11beta-hydroxy steroid inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, 11beta-hydroxy steroid inhibitors") AnnotationAssertion( "CHEBI:137626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor") SubClassOf( ) # Class: (3,7,12-trioxo-5beta-cholan-24-oate) AnnotationAssertion( "A cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H33O5") AnnotationAssertion( "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1") AnnotationAssertion( "OHXPGWPVLFPUSM-KLRNGDHRSA-M") AnnotationAssertion( "401.517") AnnotationAssertion( "401.23335") AnnotationAssertion( "C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(CC(C1)=O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)=O)[H])C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:22198717") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7,12-trioxo-5beta-cholan-24-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(5beta)-3,7,12-trioxocholan-24-oate") AnnotationAssertion(Annotation( "UniProt") "dehydrocholate") AnnotationAssertion( "CHEBI:137881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,7,12-trioxo-5beta-cholan-24-oate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetylarylamine) AnnotationAssertion( "An acetamide where at at least one of the amide hydrogens is substituted by an aryl group. RNHAc where R is an aryl group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NOR") AnnotationAssertion( "58.059") AnnotationAssertion( "58.02929") AnnotationAssertion( "C(=O)(N*)C") AnnotationAssertion( "CHEBI:21605") AnnotationAssertion( "CHEBI:7197") AnnotationAssertion(Annotation( "ChEBI") "N-acetylarylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acetylarylamines") AnnotationAssertion(Annotation( "ChEBI") "N-arylacetamide") AnnotationAssertion(Annotation( "UniProt") "an N-acetylarylamine") AnnotationAssertion( "CHEBI:13790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetylarylamine") SubClassOf( ) SubClassOf( ) # Class: (polyprenal) AnnotationAssertion( "Any enal having a polyprenyl chain.") AnnotationAssertion( "0") AnnotationAssertion( "(C5H8)n.C5H8O") AnnotationAssertion( "KEGG:C15604") AnnotationAssertion(Annotation( "UniProt") "polyprenal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyprenals") AnnotationAssertion( "CHEBI:137934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyprenal") SubClassOf( ) # Class: (metalloid atom) AnnotationAssertion( "An atom of an element that exhibits properties that are between those of metals and nonmetals, or that has a mixture of them. The term generally includes boron, silicon, germanium, arsenic, antimony, and tellurium, while carbon, aluminium, selenium, polonium, and astatine are less commonly included.") AnnotationAssertion( "Wikipedia:Metalloid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metalloid") AnnotationAssertion(Annotation( "ChEBI") "metalloids") AnnotationAssertion( "CHEBI:137980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metalloid atom") SubClassOf( ) # Class: (tertiary ammonium ion) AnnotationAssertion( "An organic cation obtained by protonation of the amino group of any tertiary amino compound.") AnnotationAssertion( "+1") AnnotationAssertion( "HNR3") AnnotationAssertion( "15.015") AnnotationAssertion( "15.01090") AnnotationAssertion( "[NH+](*)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a tertiary amine") AnnotationAssertion(Annotation( "ChEBI") "tertiary amine(1+)") AnnotationAssertion(Annotation( "ChEBI") "tertiary ammonium ions") AnnotationAssertion( "CHEBI:137982") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary ammonium ion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-(1-methylpyrrolidin-2-yl)pyridine) AnnotationAssertion( "An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2") AnnotationAssertion( "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3") AnnotationAssertion( "SNICXCGAKADSCV-UHFFFAOYSA-N") AnnotationAssertion( "162.232") AnnotationAssertion( "162.11570") AnnotationAssertion( "C=1C=C(C2N(CCC2)C)C=NC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(1-methylpyrrolidin-2-yl)pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:138000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-(1-methylpyrrolidin-2-yl)pyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (endocrine disruptor) AnnotationAssertion( "Any compound that can disrupt the functions of the endocrine (hormone) system") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27929035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28356401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28526231") AnnotationAssertion( "Wikipedia:Endocrine_disruptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "endocrine disrupting chemical") AnnotationAssertion(Annotation( "ChEBI") "endocrine disrupting chemicals") AnnotationAssertion(Annotation( "ChEBI") "endocrine disrupting compound") AnnotationAssertion(Annotation( "ChEBI") "endocrine disrupting compounds") AnnotationAssertion(Annotation( "ChEBI") "endocrine disruptors") AnnotationAssertion(Annotation( "ChEBI") "endocrine-disrupting chemical") AnnotationAssertion(Annotation( "ChEBI") "endocrine-disrupting chemicals") AnnotationAssertion(Annotation( "ChEBI") "hormonally active agent") AnnotationAssertion(Annotation( "ChEBI") "hormonally active agents") AnnotationAssertion( "CHEBI:138015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "endocrine disruptor") SubClassOf( ) # Class: (long chain primary alcohol) AnnotationAssertion( "A primary alcohol with a chain length ranging from 13-22 carbons which is usually but not always a fatty alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "C(*)O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:138088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long chain primary alcohol") SubClassOf( ) # Class: (inorganic acid) AnnotationAssertion( "A Bronsted acid derived from one or more inorganic compounds. Inorganic acids (also known as mineral acids) form hydrons and conjugate base ions when dissolved in water.") AnnotationAssertion( "Wikipedia:Mineral_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic acids") AnnotationAssertion(Annotation( "ChEBI") "mineral acid") AnnotationAssertion(Annotation( "ChEBI") "mineral acids") AnnotationAssertion( "CHEBI:138103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic acid") SubClassOf( ) # Class: (17alpha-hydroxy-C21-steroid) AnnotationAssertion( "Any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.") AnnotationAssertion( "0") AnnotationAssertion( "C21H36O") AnnotationAssertion( "InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1") AnnotationAssertion( "JSIVWCLRCGAVHN-ILZKQPLKSA-N") AnnotationAssertion( "304.511") AnnotationAssertion( "304.27662") AnnotationAssertion( "C1CCCC2C1(C3C(CC2)C4C(CC3)([C@](CC4)(CC)O)C)C") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:17a-hydroxy-C21-steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 17alpha-hydroxy-C21-steroid") AnnotationAssertion( "CHEBI:138141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17alpha-hydroxy-C21-steroid") SubClassOf( ) SubClassOf( ) # Class: (4-unsubstituted 3-hydroxyanthocyanidin betaine) AnnotationAssertion( "Any 3-hydroxyanthocyanidin betaine that lacks a substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C15HO2R9") AnnotationAssertion( "213.168") AnnotationAssertion( "212.99765") AnnotationAssertion( "C1(=C(C(=C2[O+]=C(C(=CC2=C1*)[O-])C=3C(=C(C(=C(C3*)*)*)*)*)*)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 4-H-anthocyanidin with a 3-hydroxy group") AnnotationAssertion( "CHEBI:138177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-unsubstituted 3-hydroxyanthocyanidin betaine") SubClassOf( ) # Class: (carotenoid biosynthesis inhibitor) AnnotationAssertion( "Any pathway inhibitor that acts on the carotenoid biosynthesis pathway.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carotenogenesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carotenogenesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carotenoid biosynthesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carotenoid-biosynthesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carotenoid-biosynthesis inhibitors") AnnotationAssertion( "CHEBI:138208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenoid biosynthesis inhibitor") SubClassOf( ) # Class: (pyrimidine ribonucleoside 5'-monophosphate(2-)) AnnotationAssertion( "A nucleoside 5'-monophosphate(2-) obtained by deprotonation of the phospohate OH groups of any pyrimidine ribonucleoside 5'-monophosphate; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C9H8N2O7PR4") AnnotationAssertion( "287.143") AnnotationAssertion( "287.00691") AnnotationAssertion( "N1([C@@H]2O[C@H](COP([O-])(=O)[O-])[C@H]([C@H]2O)O)C(=C(C(=NC1=*)*)*)*") AnnotationAssertion( "CHEBI:140282") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a pyrimidine ribonucleoside 5'-phosphate") AnnotationAssertion( "CHEBI:138238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside 5'-monophosphate(2-)") SubClassOf( ) # Class: (bile acids) AnnotationAssertion( "Any member of a group of hydroxy steroids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine. In mammals bile acids almost invariably have 5beta-configuration, while in lower vertebrates, some bile acids, known as allo-bile acids, have 5alpha-configuration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:138366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bile acids") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (dialkyl phosphate(1-)) AnnotationAssertion( "An organophosphate oxoanion obtained by deprotonation of the phosphate OH group of any dialkyl phosphate; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "O4PR2") AnnotationAssertion( "94.971") AnnotationAssertion( "94.95342") AnnotationAssertion( "P(O*)(O*)([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a dialkyl phosphate") AnnotationAssertion( "CHEBI:138518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialkyl phosphate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gas molecular entity) AnnotationAssertion( "Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa).") AnnotationAssertion( "Wikipedia:https://en.wikipedia.org/wiki/Gas") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gas molecular entities") AnnotationAssertion(Annotation( "ChEBI") "gaseous molecular entities") AnnotationAssertion(Annotation( "ChEBI") "gaseous molecular entity") AnnotationAssertion( "CHEBI:138675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gas molecular entity") SubClassOf( ) # Class: (tetradecyl tetradecanoate) AnnotationAssertion( "A tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient.") AnnotationAssertion( "0") AnnotationAssertion( "C28H56O2") AnnotationAssertion( "InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3") AnnotationAssertion( "DZKXJUASMGQEMA-UHFFFAOYSA-N") AnnotationAssertion( "424.744") AnnotationAssertion( "424.42803") AnnotationAssertion( "C(CCCCCCCC)CCCCC(OCCCCCCCCCCCCCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3234-85-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3234-85-3") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20195781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20552985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23112831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24675043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25860691") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28096191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28334689") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1801576") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetradecyl tetradecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "14:0-14:0Alc") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Ceraphyl 424") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Cetiol MM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Crodamol MM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Cyclochem MM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Liponate MM") AnnotationAssertion(Annotation( "ChemIDplus") "myristyl myristate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "myristyl tetradecanoate") AnnotationAssertion(Annotation( "UniProt") "tetradecanyl tetradecanoate") AnnotationAssertion(Annotation( "ChemIDplus") "tetradecyl myristate") AnnotationAssertion( "CHEBI:138721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecyl tetradecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Erioglaucine A) AnnotationAssertion( "0") AnnotationAssertion( "C37H42N4O9S3") AnnotationAssertion( "InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3") AnnotationAssertion( "HMEKVHWROSNWPD-UHFFFAOYSA-N") AnnotationAssertion( "782.950") AnnotationAssertion( "782.21139") AnnotationAssertion( "S([O-])(=O)(=O)C=1C(\\C(\\C2=C(C(=C(N(C(C3=C(C(S([O-])(=O)=O)=C(C(=C3[H])[H])[H])[H])([H])[H])C(C([H])([H])[H])([H])[H])C(=C2[H])[H])[H])[H])=C\\4/C(=C(\\C(=[N+](\\C(C5=C(C(S([O-])(=O)=O)=C(C(=C5[H])[H])[H])[H])([H])[H])/C(C([H])([H])[H])([H])[H])\\C(=C4[H])[H])[H])[H])=C(C(=C(C1[H])[H])[H])[H].[N+]([H])([H])([H])[H].[N+]([H])([H])([H])[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Acid Blue 9") AnnotationAssertion(Annotation( "ChEBI") "Alphazurine FG") AnnotationAssertion( "CHEBI:138824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Erioglaucine A") SubClassOf( ) # Class: (oxolinic acid) AnnotationAssertion( "A quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry.") AnnotationAssertion( "0") AnnotationAssertion( "C13H11NO5") AnnotationAssertion( "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)") AnnotationAssertion( "KYGZCKSPAKDVKC-UHFFFAOYSA-N") AnnotationAssertion( "261.23010") AnnotationAssertion( "261.06372") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12") AnnotationAssertion( "CHEBI:44731") AnnotationAssertion( "CHEBI:7848") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:620635") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14698-29-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14698-29-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2024") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2609419") AnnotationAssertion( "KEGG:C11342") AnnotationAssertion( "KEGG:D02301") AnnotationAssertion( "LINCS:LSM-5811") AnnotationAssertion( "PDBeChem:OXI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1245092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19596082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20151406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22670590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23353085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23773949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23816421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26678217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26920300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4616804") AnnotationAssertion( "Patent:US3287458") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:620635") AnnotationAssertion( "VSDB:1879") AnnotationAssertion( "Wikipedia:Oxolinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-Ethyl-5,8-dihydro-8-oxo-1,3-dioxolo(4,5-g)quinoline-7-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "OA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide oxolinique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido oxolinico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum oxolinicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "oxolinic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxolinic acid") AnnotationAssertion( "CHEBI:138856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxolinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (autophagy inducer) AnnotationAssertion( "Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "autophagocytosis inducer") AnnotationAssertion(Annotation( "ChEBI") "autophagocytosis inducers") AnnotationAssertion(Annotation( "ChEBI") "autophagy inducers") AnnotationAssertion( "CHEBI:138880") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "autophagy inducer") SubClassOf( ) # Class: (hemisuccinate) AnnotationAssertion( "A succinate ester in which only one of the carboxy groups of succinic acid has been esterified.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hemisuccinates") AnnotationAssertion( "CHEBI:138979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemisuccinate") SubClassOf( ) SubClassOf( ) # Class: (carotenoid psi-end derivative) AnnotationAssertion( "Any carotenoid derivative with a psi-end group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27R") AnnotationAssertion( "255.418") AnnotationAssertion( "255.21128") AnnotationAssertion( "C(=C(\\CCC=C(C)C)/C)/C=C/C(=C/C=C/C(=C/*)/C)/C") AnnotationAssertion( "MetaCyc:Carotenoid-psi-end-group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a carotenoid psi-end group") AnnotationAssertion( "CHEBI:139114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenoid psi-end derivative") SubClassOf( ) # Class: (carotenoid beta-end derivative) AnnotationAssertion( "Any carotenoid derivative with an beta-end group") AnnotationAssertion( "0") AnnotationAssertion( "C19H27R") AnnotationAssertion( "255.418") AnnotationAssertion( "255.21128") AnnotationAssertion( "C1(=C(CCCC1(C)C)C)/C=C/C(=C/C=C/C(=C/*)/C)/C") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Carotenoid-beta-end-group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a carotenoid beta-end derivative") AnnotationAssertion( "CHEBI:139120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenoid beta-end derivative") SubClassOf( ) # Class: (pyrrolidonecarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C5H7NO3") AnnotationAssertion( "InChI=1S/C5H7NO3/c7-4-2-1-3-6(4)5(8)9/h1-3H2,(H,8,9)") AnnotationAssertion( "DQAKJEWZWDQURW-UHFFFAOYSA-N") AnnotationAssertion( "129.114") AnnotationAssertion( "129.04259") AnnotationAssertion( "O=C1N(CCC1)C(O)=O") AnnotationAssertion( "Chemspider:8031176") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:139123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidonecarboxylic acid") SubClassOf( ) # Class: (heparin oligosaccharide) AnnotationAssertion( "Any oligosaccharide derivative resulting from either chemical or enzymatic cleavage of the polymeric glycosaminoglycan heparin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heparin oligosaccharides") AnnotationAssertion( "CHEBI:139173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heparin oligosaccharide") SubClassOf( ) # Class: (heparin pentasaccharide) AnnotationAssertion( "Any amino pentasaccharide obtained by either chemical or enzymatic cleavage of the polymeric glycosaminoglycan heparin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heparin pentasaccharides") AnnotationAssertion( "CHEBI:139212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heparin pentasaccharide") SubClassOf( ) SubClassOf( ) # Class: (chlorophyll(1-)) AnnotationAssertion( "A cyclic tetrapyrrole anion that is the carbanion obtained by removal of the acidic proton from position 21 of any chlorophyll. Major species at pH 7.3") AnnotationAssertion( "-1") AnnotationAssertion( "C49H57MgN4O5R4") AnnotationAssertion( "806.308") AnnotationAssertion( "805.41794") AnnotationAssertion( "C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\\C)=O)C)[Mg-2]735)[C-](C(C8=C6C)=O)C(=O)OC)C(=C4*)*)=C(C2*)*") AnnotationAssertion(Annotation( "SUBMITTER") "Wikipedia:Chlorophyll") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a chlorophyll") AnnotationAssertion( "CHEBI:139291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorophyll(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (poly(ethylene glycol) derivative) AnnotationAssertion( "A polyether that is any poly(ethylene glycol) in which one or both of the terminal hydroxy groups has been substituted or undergone modification.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PEG derivative") AnnotationAssertion(Annotation( "ChEBI") "PEG derivatives") AnnotationAssertion(Annotation( "ChEBI") "PEO derivative") AnnotationAssertion(Annotation( "ChEBI") "PEO derivatives") AnnotationAssertion(Annotation( "ChEBI") "POE derivative") AnnotationAssertion(Annotation( "ChEBI") "POE derivatives") AnnotationAssertion(Annotation( "ChEBI") "poly(ethylene glycol) derivatives") AnnotationAssertion(Annotation( "ChEBI") "poly(ethyleneoxide) derivative") AnnotationAssertion(Annotation( "ChEBI") "poly(ethyleneoxide) derivatives") AnnotationAssertion(Annotation( "ChEBI") "poly(oxyethylene) derivative") AnnotationAssertion(Annotation( "ChEBI") "poly(oxyethylene) derivatives") AnnotationAssertion( "CHEBI:139322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(ethylene glycol) derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,3-dihydroimidazole-2-thiones) AnnotationAssertion( "A member of the class of imidazoles that is 1,3-dihydroimidazole-2-thione and its derivatives by substitution.") AnnotationAssertion( "0") AnnotationAssertion( "C3N2SR4") AnnotationAssertion( "96.112") AnnotationAssertion( "95.97822") AnnotationAssertion( "N1(C(N(C(=C1*)*)*)=S)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:139340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-dihydroimidazole-2-thiones") SubClassOf( ) SubClassOf( ) # Class: ((13)C-modified compound) AnnotationAssertion( "An isotopically modified compound in which the abundance of a (13)C isotope at one or more positions has been increased above that of the naturally occurring level.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(13)C-enriched compound") AnnotationAssertion(Annotation( "ChEBI") "(13)C-enriched compounds") AnnotationAssertion(Annotation( "ChEBI") "(13)C-labeled compound") AnnotationAssertion(Annotation( "ChEBI") "(13)C-labeled compounds") AnnotationAssertion(Annotation( "ChEBI") "(13)C-labelled compound") AnnotationAssertion(Annotation( "ChEBI") "(13)C-labelled compounds") AnnotationAssertion(Annotation( "ChEBI") "(13)C-modified compounds") AnnotationAssertion( "CHEBI:139357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(13)C-modified compound") SubClassOf( ) # Class: (isotopically modified compound) AnnotationAssertion( "Any molecular entity in which the isotopic ratio of nuclides for at least one element deviates measurably from that occurring in nature. The term includes both isotopically substituted compounds (in which essentially all the molecules of the compound have only the indicated nuclide(s) at each designated position) and isotopically labeled compounds (a formal mixture of an isotopically unmodified compound with one or more analogous isotopically substituted compound(s).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isotopically modified compounds") AnnotationAssertion( "CHEBI:139358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isotopically modified compound") SubClassOf( ) # Class: (carbamate) AnnotationAssertion( "-1") AnnotationAssertion( "CH2NO2") AnnotationAssertion( "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1") AnnotationAssertion( "KXDHJXZQYSOELW-UHFFFAOYSA-M") AnnotationAssertion( "60.03212") AnnotationAssertion( "60.00910") AnnotationAssertion( "NC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903503") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:302-11-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:239604") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamate") AnnotationAssertion(Annotation( "UniProt") "carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Carbamat") AnnotationAssertion(Annotation( "ChEBI") "Karbamat") AnnotationAssertion(Annotation( "ChemIDplus") "carbamate ion") AnnotationAssertion(Annotation( "ChemIDplus") "carbamic acid, ion(1-)") AnnotationAssertion( "CHEBI:13941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sensitiser) AnnotationAssertion( "A chemical compound that causes a substantial proportion of exposed people or animals to develop an allergic reaction in normal tissue after repeated exposure to the compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sensitisers") AnnotationAssertion(Annotation( "ChEBI") "sensitizer") AnnotationAssertion(Annotation( "ChEBI") "sensitizers") AnnotationAssertion( "CHEBI:139492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sensitiser") SubClassOf( ) # Class: (vitamin D receptor agonist) AnnotationAssertion( "An agonist that binds to and activates vitamin D receptors") AnnotationAssertion( "Wikipedia:Calcitriol_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "VDR agonist") AnnotationAssertion(Annotation( "ChEBI") "VDR agonists") AnnotationAssertion(Annotation( "ChEBI") "calcitriol receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "calcitriol receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "vitamin D nuclear receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "vitamin D nuclear receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "vitamin D receptor agonists") AnnotationAssertion( "CHEBI:139503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin D receptor agonist") SubClassOf( ) # Class: (EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor) AnnotationAssertion( "An EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of enoyl-[acyl-carrier-protein] reductase (NADH), EC 1.3.1.9.") AnnotationAssertion( "Wikipedia:Enoyl-acyl_carrier_protein_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ENR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ENR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-enoyl acyl carrier protein reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-enoyl acyl carrier protein reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-specific enoyl-ACP reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-specific enoyl-ACP reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-[acyl-carrier-protein]:NAD+ oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "enoyl-ACP reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "enoyl-ACP reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "enoyl-[acyl carrier protein] reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "enoyl-[acyl carrier protein] reductase inhibitors") AnnotationAssertion( "CHEBI:139512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor") SubClassOf( ) # Class: (phenolic donor) AnnotationAssertion( "Any phenol that acts as an electron donor.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5OR") AnnotationAssertion( "93.104") AnnotationAssertion( "93.03404") AnnotationAssertion( "OC1=CC=C([*])C=C1") AnnotationAssertion( "MetaCyc:Phenolic-Donors") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16098794") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a phenolic donor") AnnotationAssertion(Annotation( "ChEBI") "phenolic donors") AnnotationAssertion( "CHEBI:139520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenolic donor") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-hydroxy ketone) AnnotationAssertion( "An alpha-oxyketone that has a hydroxy group as the alpha-oxy moiety.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15326516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19908854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20382022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23295224") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxy ketones") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxy-ketone") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxy-ketones") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxyketone") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxyketones") AnnotationAssertion( "CHEBI:139588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-hydroxy ketone") SubClassOf( ) SubClassOf( ) # Class: (retinoid anion) AnnotationAssertion( "A carboxylic acid anion obtained by deprotonation of any retinoid carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "retinoate") AnnotationAssertion(Annotation( "ChEBI") "retinoates") AnnotationAssertion(Annotation( "ChEBI") "retinoid anions") AnnotationAssertion(Annotation( "ChEBI") "retinoid carboxylate anion") AnnotationAssertion(Annotation( "ChEBI") "retinoid carboxylate anions") AnnotationAssertion(Annotation( "ChEBI") "retinoid carboxylic acid anion") AnnotationAssertion(Annotation( "ChEBI") "retinoid carboxylic acid anions") AnnotationAssertion( "CHEBI:139589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary alpha-hydroxy ketone) AnnotationAssertion( "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a -CH2 (methylene) group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "*C(C(O)([H])[H])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "primary alpha-hydroxy ketones") AnnotationAssertion(Annotation( "ChEBI") "primary alpha-hydroxy-ketone") AnnotationAssertion(Annotation( "ChEBI") "primary alpha-hydroxy-ketones") AnnotationAssertion(Annotation( "ChEBI") "primary alpha-hydroxyketone") AnnotationAssertion(Annotation( "ChEBI") "primary alpha-hydroxyketones") AnnotationAssertion( "CHEBI:139590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary alpha-hydroxy ketone") SubClassOf( ) SubClassOf( ) # Class: (tertiary alpha-hydroxy ketone) AnnotationAssertion( "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing two organyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C2HO2R3") AnnotationAssertion( "57.028") AnnotationAssertion( "56.99765") AnnotationAssertion( "C(C(=O)*)(O)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary alpha-hydroxy ketones") AnnotationAssertion(Annotation( "ChEBI") "tertiary alpha-hydroxy-ketone") AnnotationAssertion(Annotation( "ChEBI") "tertiary alpha-hydroxy-ketones") AnnotationAssertion(Annotation( "ChEBI") "tertiary alpha-hydroxyketone") AnnotationAssertion(Annotation( "ChEBI") "tertiary alpha-hydroxyketones") AnnotationAssertion( "CHEBI:139592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary alpha-hydroxy ketone") SubClassOf( ) SubClassOf( ) # Class: (calcium-dependent antibiotics) AnnotationAssertion( "Any antimicrobial agent whose activity is dependent on the presence of calcium ions.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18489906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22711659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29108098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29434326") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-dependent antibiotic") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-dependent antibiotics") AnnotationAssertion(Annotation( "ChEBI") "Ca-dependent antibiotic") AnnotationAssertion(Annotation( "ChEBI") "Ca-dependent antibiotics") AnnotationAssertion(Annotation( "ChEBI") "calcium-dependent antibiotic") AnnotationAssertion( "CHEBI:140190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium-dependent antibiotics") SubClassOf( ) # Class: (5-hydroxyanthocyanidin) AnnotationAssertion( "Any anthocyanidin cation that carries a hydroxy substituent at position 5.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H5O2R6") AnnotationAssertion( "217.200") AnnotationAssertion( "217.02895") AnnotationAssertion( "C=1C(=C(C(=C2C1[O+]=C(C(=C2)*)C3=CC(=C(C(=C3)*)*)*)O)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxyanthocyanidin cation") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxyanthocyanidin cations") AnnotationAssertion(Annotation( "UniProt") "a 5-hydroxy anthocyanidin") AnnotationAssertion( "CHEBI:140277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-hydroxyanthocyanidin") SubClassOf( ) # Class: (phenyl acetates) AnnotationAssertion( "An acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of any phenol.") AnnotationAssertion( "0") AnnotationAssertion( "C8H3O2R5") AnnotationAssertion( "131.109") AnnotationAssertion( "131.01330") AnnotationAssertion( "C1(=C(C(=C(C(=C1*)*)*)*)*)OC(=O)C") AnnotationAssertion( "MetaCyc:Phenyl-Acetates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a phenyl acetate") AnnotationAssertion(Annotation( "ChEBI") "phenyl acetate derivative") AnnotationAssertion(Annotation( "ChEBI") "phenyl acetate derivatives") AnnotationAssertion( "CHEBI:140310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenyl acetates") SubClassOf( ) SubClassOf( ) # Class: (triketone) AnnotationAssertion( "A compound that contains three ketone functionalities.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triketones") AnnotationAssertion( "CHEBI:140322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triketone") SubClassOf( ) # Class: (beta-triketone) AnnotationAssertion( "A triketone in which the each ketone functionality is located beta- to the other two.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-triketones") AnnotationAssertion( "CHEBI:140323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-triketone") SubClassOf( ) # Class: (primary carboxamide) AnnotationAssertion( "A carboxamide resulting from the formal condensation of a carboxylic acid with ammonia; formula RC(=O)NH2.") AnnotationAssertion( "0") AnnotationAssertion( "CH2NOR") AnnotationAssertion( "44.033") AnnotationAssertion( "44.01364") AnnotationAssertion( "N(C(*)=O)([H])[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "primary carboxamides") AnnotationAssertion( "CHEBI:140324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary carboxamide") SubClassOf( ) # Class: (secondary carboxamide) AnnotationAssertion( "A carboxamide resulting from the formal condensation of a carboxylic acid with a primary amine; formula RC(=O)NHR(1).") AnnotationAssertion( "0") AnnotationAssertion( "CHNOR2") AnnotationAssertion( "43.025") AnnotationAssertion( "43.00581") AnnotationAssertion( "N(C(*)=O)(*)[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secondary carboxamides") AnnotationAssertion( "CHEBI:140325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary carboxamide") SubClassOf( ) # Class: (tertiary carboxamide) AnnotationAssertion( "A carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2).") AnnotationAssertion( "0") AnnotationAssertion( "CNOR3") AnnotationAssertion( "42.017") AnnotationAssertion( "41.99799") AnnotationAssertion( "N(C(*)=O)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary carboxamides") AnnotationAssertion( "CHEBI:140326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary carboxamide") SubClassOf( ) # Class: (4'-hydroxyflavanones) AnnotationAssertion( "Any hydroxyflavanone having a hydroxy substituent located at position 4'.") AnnotationAssertion( "0") AnnotationAssertion( "C15H3O3R9") AnnotationAssertion( "231.183") AnnotationAssertion( "231.00822") AnnotationAssertion( "C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)O)*)*)*)*)*)*") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:4-Hydroxyflavanones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 4'-hydroxyflavanone") AnnotationAssertion( "CHEBI:140331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-hydroxyflavanones") SubClassOf( ) # Class: (4'-methoxyflavanones) AnnotationAssertion( "Any methoxyflavanone having a methoxy substituent located at position 4'.") AnnotationAssertion( "0") AnnotationAssertion( "C16H5O3R9") AnnotationAssertion( "245.210") AnnotationAssertion( "245.02387") AnnotationAssertion( "C1(=C(C(=C(C2=C1OC(C(C2=O)*)C3=C(C(=C(C(=C3*)*)OC)*)*)*)*)*)*") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:4-Methoxyflavanones") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 4'-methoxyflavanone") AnnotationAssertion( "CHEBI:140332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-methoxyflavanones") SubClassOf( ) # Class: (cefiderocol) AnnotationAssertion( "A fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C30H34ClN7O10S2") AnnotationAssertion( "InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/t20-,26-/m1/s1") AnnotationAssertion( "DBPPRLRVDVJOCL-FQRUVTKNSA-N") AnnotationAssertion( "752.210") AnnotationAssertion( "751.14971") AnnotationAssertion( "[H][C@]12SCC(C[N+]3(CCNC(=O)C4=CC=C(O)C(O)=C4Cl)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\C1=CSC(N)=N1)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1225208-94-5") AnnotationAssertion( "Chemspider:52084902") AnnotationAssertion( "DrugBank:DB14879") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5352") AnnotationAssertion( "KEGG:D11302") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6253113") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7776597") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7777002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27139465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28369471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28748397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28848004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29061741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29111435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29311072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29318906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29471305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29960205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30323050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30730562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32522005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32727829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33068441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33164837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33199383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33313656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33393598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33532823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33573148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33670891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33677539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33849355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33894839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33915286") AnnotationAssertion( "Patent:EP2341053") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21605074") AnnotationAssertion( "Wikipedia:Cefiderocol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-({1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GSK 2696266") AnnotationAssertion(Annotation( "ChEBI") "GSK-2696266") AnnotationAssertion(Annotation( "ChemIDplus") "GSK2696266") AnnotationAssertion(Annotation( "DrugBank") "RSC 649266") AnnotationAssertion(Annotation( "ChemIDplus") "S 649266") AnnotationAssertion(Annotation( "ChEBI") "S-649266") AnnotationAssertion(Annotation( "ChEBI") "S649266") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefiderocol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefiderocolum") AnnotationAssertion( "CHEBI:140376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefiderocol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S)-flavan-4-one) AnnotationAssertion( "Any flavanone in which the chiral centre at position 2 has S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C15H3O2R9") AnnotationAssertion( "215.184") AnnotationAssertion( "215.01330") AnnotationAssertion( "O1C2=C(C(C[C@H]1C3=C(C(=C(C(=C3*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*") AnnotationAssertion( "MetaCyc:2S-Flavanones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-flavan-4-ones") AnnotationAssertion(Annotation( "ChEBI") "(2S)-flavanone") AnnotationAssertion(Annotation( "ChEBI") "(2S)-flavanones") AnnotationAssertion(Annotation( "UniProt") "a (2S)-flavan-4-one") AnnotationAssertion( "CHEBI:140377") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S)-flavan-4-one") SubClassOf( ) # Class: (tert-butyl ester) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of a carboxylic acid with tert-butanol.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O2R") AnnotationAssertion( "101.124") AnnotationAssertion( "101.06025") AnnotationAssertion( "C(OC(C)(C)C)(*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1-dimethylethyl ester") AnnotationAssertion(Annotation( "ChEBI") "1,1-dimethylethyl esters") AnnotationAssertion(Annotation( "ChEBI") "t-butyl ester") AnnotationAssertion(Annotation( "ChEBI") "t-butyl esters") AnnotationAssertion(Annotation( "ChEBI") "tert-butyl esters") AnnotationAssertion( "CHEBI:140402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tert-butyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketotifen(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of ketotifen.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H20NOS") AnnotationAssertion( "InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3/p+1") AnnotationAssertion( "ZCVMWBYGMWKGHF-UHFFFAOYSA-O") AnnotationAssertion( "310.435") AnnotationAssertion( "310.12601") AnnotationAssertion( "C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(10-oxo-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:140417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketotifen(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (betrixaban) AnnotationAssertion( "A secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade.") AnnotationAssertion( "0") AnnotationAssertion( "C23H22ClN5O3") AnnotationAssertion( "InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)") AnnotationAssertion( "XHOLNRLADUSQLD-UHFFFAOYSA-N") AnnotationAssertion( "451.906") AnnotationAssertion( "451.14112") AnnotationAssertion( "C1(=CC=C(C=C1)C(NC2=CC=C(C=C2C(=O)NC=3C=CC(=CN3)Cl)OC)=O)C(N(C)C)=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:330942-05-7") AnnotationAssertion( "KEGG:D08873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19297154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23964817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24344662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26170684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27232649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27809616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27824409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27881569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27974029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27974030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28032972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28032973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28193799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28267480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28294628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28617144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28698258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28743769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28808888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28840662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29092766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29119147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29171776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29188425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29212126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29226697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29279341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29294463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29338293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29386864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29434384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29503590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29543384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29594815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29609697") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15486817") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-methoxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "PRT 054021") AnnotationAssertion(Annotation( "ChemIDplus") "PRT054021") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "betrixaban") AnnotationAssertion( "CHEBI:140421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "betrixaban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desirudin) AnnotationAssertion( "A heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients to prevent venous thromboembolism. Its amino acid sequence differs from natural hirudin by lack of sulfate group on Tyr-63.") AnnotationAssertion( "0") AnnotationAssertion( "C287H440N80O110S6") AnnotationAssertion( "InChI=1S/C287H440N80O110S6/c1-25-133(19)226-281(470)345-161(87-125(3)4)235(424)306-111-208(395)320-180(116-370)266(455)344-175(101-219(415)416)237(426)307-105-202(389)316-151(62-75-212(401)402)242(431)321-145(41-30-33-81-288)240(429)339-170(96-197(297)384)258(447)326-152(57-70-193(293)380)249(438)351-185(121-481-478-118-182-239(428)310-107-201(388)313-147(55-68-191(291)378)232(421)303-108-205(392)317-169(95-196(296)383)257(446)322-146(42-31-34-82-289)241(430)350-186(271(460)360-226)122-482-479-119-183(268(457)323-149(61-74-211(399)400)234(423)304-110-207(394)319-179(115-369)265(454)342-173(99-200(300)387)264(453)357-223(130(13)14)279(468)355-182)352-253(442)164(90-128(9)10)335-269(458)184-120-480-483-123-187(354-262(451)177(103-221(419)420)347-283(472)230(137(23)374)362-263(452)167(93-141-49-53-144(377)54-50-141)346-278(467)224(131(15)16)359-276(465)222(301)129(11)12)272(461)363-229(136(22)373)282(471)330-157(66-79-216(409)410)248(437)348-178(114-368)238(427)309-106-203(390)315-150(56-69-192(292)379)243(432)340-171(97-198(298)385)259(448)334-163(89-127(7)8)252(441)353-184)270(459)358-225(132(17)18)280(469)364-228(135(21)372)277(466)311-112-204(391)314-148(60-73-210(397)398)233(422)305-113-209(396)356-231(138(24)375)286(475)367-86-38-46-190(367)275(464)331-159(43-32-35-83-290)284(473)365-84-36-44-188(365)273(462)328-153(58-71-194(294)381)247(436)349-181(117-371)267(456)338-168(94-142-104-302-124-312-142)256(445)341-172(98-199(299)386)260(449)343-174(100-218(413)414)236(425)308-109-206(393)318-176(102-220(417)418)261(450)337-165(91-139-39-28-27-29-40-139)254(443)327-154(63-76-213(403)404)244(433)325-158(67-80-217(411)412)250(439)361-227(134(20)26-2)285(474)366-85-37-45-189(366)274(463)329-156(65-78-215(407)408)245(434)324-155(64-77-214(405)406)246(435)336-166(92-140-47-51-143(376)52-48-140)255(444)333-162(88-126(5)6)251(440)332-160(287(476)477)59-72-195(295)382/h27-29,39-40,47-54,104,124-138,145-190,222-231,368-377H,25-26,30-38,41-46,55-103,105-123,288-290,301H2,1-24H3,(H2,291,378)(H2,292,379)(H2,293,380)(H2,294,381)(H2,295,382)(H2,296,383)(H2,297,384)(H2,298,385)(H2,299,386)(H2,300,387)(H,302,312)(H,303,421)(H,304,423)(H,305,422)(H,306,424)(H,307,426)(H,308,425)(H,309,427)(H,310,428)(H,311,466)(H,313,388)(H,314,391)(H,315,390)(H,316,389)(H,317,392)(H,318,393)(H,319,394)(H,320,395)(H,321,431)(H,322,446)(H,323,457)(H,324,434)(H,325,433)(H,326,447)(H,327,443)(H,328,462)(H,329,463)(H,330,471)(H,331,464)(H,332,440)(H,333,444)(H,334,448)(H,335,458)(H,336,435)(H,337,450)(H,338,456)(H,339,429)(H,340,432)(H,341,445)(H,342,454)(H,343,449)(H,344,455)(H,345,470)(H,346,467)(H,347,472)(H,348,437)(H,349,436)(H,350,430)(H,351,438)(H,352,442)(H,353,441)(H,354,451)(H,355,468)(H,356,396)(H,357,453)(H,358,459)(H,359,465)(H,360,460)(H,361,439)(H,362,452)(H,363,461)(H,364,469)(H,397,398)(H,399,400)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,476,477)/t133-,134-,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1") AnnotationAssertion( "XYWBJDRHGNULKG-OUMQNGNKSA-N") AnnotationAssertion( "6963.490") AnnotationAssertion( "6958.96197") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC2=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120993-53-5") AnnotationAssertion( "Chemspider:16743713") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2990") AnnotationAssertion( "KEGG:D03692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10598155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12090145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1710836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19915180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2057916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2096492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21045759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21646070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21932952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22672318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23344102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2363121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2688102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2749592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33774764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7504125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7589048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7719527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7831657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7979736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8329573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8409044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8596376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8684139") AnnotationAssertion( "Patent:NZ248558") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-valyl-L-valyl-L-tyrosyl-L-threonyl-L-alpha-aspartyl-L-cysteinyl-L-threonyl-L-alpha-glutamyl-L-seryl-glycyl-L-glutaminyl-L-asparagyl-L-leucyl-L-cysteinyl-L-leucyl-L-cysteinyl-L-alpha-glutamyl-glycyl-L-seryl-L-asparagyl-L-valyl-L-cysteinyl-glycyl-L-glutaminyl-glycyl-L-asparagyl-L-lysyl-L-cysteinyl-L-isoleucyl-L-leucyl-glycyl-L-seryl-L-alpha-aspartyl-glycyl-L-alpha-glutamyl-L-lysyl-L-asparagyl-L-glutaminyl-L-cysteinyl-L-valyl-L-threonyl-glycyl-L-alpha-glutamyl-glycyl-L-threonyl-L-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-seryl-L-histidyl-L-asparagyl-L-alpha-aspartyl-glycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucyl-L-glutamine (6->14),(16->28),(22->39)-tris(disulfide)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "63-desulfohirudin (Hirudo medicinalis isoform HV1)") AnnotationAssertion(Annotation( "ChemIDplus") "CGP 39393") AnnotationAssertion(Annotation( "ChemIDplus") "CGP-39393") AnnotationAssertion(Annotation( "ChemIDplus") "IK-HIR02") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Iprivask") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Revasc") AnnotationAssertion(Annotation( "ChEBI") "VVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ") AnnotationAssertion(Annotation( "ChEBI") "VVYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ (disulfide bridge: 6->14; 16->28; 22->39)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desirudin") AnnotationAssertion(Annotation( "DrugCentral") "desirudin recombinant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "desirudina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "desirudine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "desirudinum") AnnotationAssertion(Annotation( "DrugCentral") "desulfatohirudin") AnnotationAssertion(Annotation( "DrugCentral") "desulphatohirudin") AnnotationAssertion(Annotation( "ChEBI") "desulphatohirudin HV1") AnnotationAssertion( "CHEBI:140427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desirudin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triricinolein) AnnotationAssertion( "A triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil.") AnnotationAssertion( "0") AnnotationAssertion( "C57H104O9") AnnotationAssertion( "InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1") AnnotationAssertion( "ZEMPKEQAKRGZGQ-VBJOUPRGSA-N") AnnotationAssertion( "933.432") AnnotationAssertion( "932.76803") AnnotationAssertion( "C(C(COC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O)OC(=O)CCCCCCC/C=C\\C[C@@H](CCCCCC)O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44788222") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44788223") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2540-54-7") AnnotationAssertion( "FooDB:FDB017272") AnnotationAssertion( "HMDB:HMDB0038061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11800053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14733366") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18643899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5867691") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8608362") AnnotationAssertion( "Wikipedia:Ricinolein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triyl (9Z,12R,9'Z,12'R,9''Z,12''R)tris(12-hydroxyoctadec-9-enoate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1,2,3-tri-(12R-hydroxy-9Z-octadecenoyl)-glycerol") AnnotationAssertion(Annotation( "ChemIDplus") "glyceryl triricinoleate") AnnotationAssertion( "CHEBI:140471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triricinolein") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neurokinin-3 receptor antagonist) AnnotationAssertion( "An antagonist at the neurokinin-3 receptor.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25107588") AnnotationAssertion( "Wikipedia:Tachykinin_receptor_3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NK-3 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "NK-3 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "NK3 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "NK3 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "NK3R antagonist") AnnotationAssertion(Annotation( "ChEBI") "NK3R antagonists") AnnotationAssertion(Annotation( "ChEBI") "TACR3 antagonist") AnnotationAssertion(Annotation( "ChEBI") "TACR3 antagonists") AnnotationAssertion(Annotation( "ChEBI") "neurokinin-3 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "tachykinin receptor 3 antagonist") AnnotationAssertion(Annotation( "ChEBI") "tachykinin receptor 3 antagonists") AnnotationAssertion( "CHEBI:140482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurokinin-3 receptor antagonist") SubClassOf( ) # Class: (tropomyosin-related kinase B receptor agonist) AnnotationAssertion( "An agonist that binds to and deactivates the tropomyosin-related kinase B (TrkB) receptor, the main signaling receptor of the neurotrophin brain-derived neurotrophic factor (BDNF).") AnnotationAssertion( "Wikipedia:Tropomyosin_receptor_kinase_B") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "TrkB receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "TrkB receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "tropomyosin-related kinase B receptor agonists") AnnotationAssertion( "CHEBI:140489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropomyosin-related kinase B receptor agonist") SubClassOf( ) # Class: (kaolinite) AnnotationAssertion( "An aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay.") AnnotationAssertion( "0") AnnotationAssertion( "Al2H4O9Si2") AnnotationAssertion( "InChI=1S/2Al.O5Si2.4H2O/c;;1-6(2)5-7(3)4;;;;/h;;;4*1H2/q2*+3;-2;;;;/p-4") AnnotationAssertion( "CYPPCCJJKNISFK-UHFFFAOYSA-J") AnnotationAssertion( "258.160") AnnotationAssertion( "257.90246") AnnotationAssertion( "[OH-].[OH-].[OH-].[OH-].O=[Si]([O-])O[Si](=O)[O-].[Al+3].[Al+3]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1318-74-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1318-74-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27884530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28410517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28943206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29314594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29400458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29421734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29581720") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16275458") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16512569") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:28542427") AnnotationAssertion( "Wikipedia:Kaolinite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:140499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kaolinite") SubClassOf( ) # Class: (kaolin) AnnotationAssertion( "An aluminosilicate soft white mineral named after the hill in China (Kao-ling) from which it was mined for centuries. In its natural state kaolin is a white, soft powder consisting principally of the mineral kaolinite, and varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. It is used in the manufacture of china and porcelain and also widely used in the production of paper, rubber, paint, drying agents, and many other products.") AnnotationAssertion( "0") AnnotationAssertion( "Al2H4O9Si2") AnnotationAssertion( "InChI=1S/2Al.O5Si2.2H2O.2O/c;;1-6(2)5-7(3)4;;;;/h;;;2*1H2;;/q2*+1;-2;;;;") AnnotationAssertion( "NLYAJNPCOHFWQQ-UHFFFAOYSA-N") AnnotationAssertion( "258.160") AnnotationAssertion( "257.90246") AnnotationAssertion( "[Al](O[Si](O[Si](O[Al]=O)=O)=O)=O.O.O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1332-58-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1332-58-7") AnnotationAssertion( "DrugBank:DB01575") AnnotationAssertion( "KEGG:D03244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32322315") AnnotationAssertion( "PPDB:1306") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11323021") AnnotationAssertion( "VSDB:1306") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Bolus alba") AnnotationAssertion(Annotation( "ChemIDplus") "China clay") AnnotationAssertion(Annotation( "ChemIDplus") "argilla") AnnotationAssertion(Annotation( "ChemIDplus") "porcelain clay") AnnotationAssertion(Annotation( "ChemIDplus") "white bole") AnnotationAssertion( "CHEBI:140503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kaolin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (TRPV1 agonist) AnnotationAssertion( "An agonist at the transient receptor potential vanilloid 1 (TRPV1).") AnnotationAssertion( "Wikipedia:TRPV1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "TRPV1 agonists") AnnotationAssertion(Annotation( "ChEBI") "capsaicin receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "capsaicin receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential cation channel subfamily V member 1 agonist") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential cation channel subfamily V member 1 agonists") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential vanilloid 1 agonist") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential vanilloid 1 agonists") AnnotationAssertion(Annotation( "ChEBI") "vanilloid receptor 1 agonist") AnnotationAssertion(Annotation( "ChEBI") "vanilloid receptor 1 agonists") AnnotationAssertion( "CHEBI:140535") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "TRPV1 agonist") SubClassOf( ) # Class: (fatty acid 4:0) AnnotationAssertion( "Any saturated fatty acid containing 4 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") AnnotationAssertion( "45.017") AnnotationAssertion( "44.99765") AnnotationAssertion( "*C(O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:140601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 4:0") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (castor oil) AnnotationAssertion( "A mixture of triglycerides obtained by pressing the seeds of the castor oil plant, Ricinus communis. The major component is triricinolein. Typical fatty acid composition on hydrolysis is 87% ricinoleic acid, 7% oleic acid, 3% linoleic acid, 2% palmitic acid, 1% stearic acid, and trace amounts of dihydroxystearic acid.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8001-79-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:8001-79-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:8001-79-4") AnnotationAssertion( "DrugBank:DB11113") AnnotationAssertion( "KEGG:D06462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28618920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28671592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28750937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28838804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28932063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8196707") AnnotationAssertion( "Wikipedia:Castor_oil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Oleum Ricini") AnnotationAssertion(Annotation( "ChemIDplus") "Ricinus communis oil") AnnotationAssertion(Annotation( "ChemIDplus") "Ricinus oil") AnnotationAssertion(Annotation( "ChemIDplus") "oil of Palma Christi") AnnotationAssertion(Annotation( "ChemIDplus") "tangantangan oil") AnnotationAssertion( "CHEBI:140618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "castor oil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cisatracurium) AnnotationAssertion( "A diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate.") AnnotationAssertion( "+2") AnnotationAssertion( "C53H72N2O12") AnnotationAssertion( "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1") AnnotationAssertion( "YXSLJKQTIDHPOT-LJCJQEJUSA-N") AnnotationAssertion( "929.147") AnnotationAssertion( "928.50743") AnnotationAssertion( "C=12[C@H]([N@+](CCC1C=C(OC)C(=C2)OC)(CCC(OCCCCCOC(CC[N@@+]3([C@@H](C4=C(C=C(OC)C(=C4)OC)CC3)CC5=CC(=C(OC)C=C5)OC)C)=O)=O)C)CC6=CC(=C(OC)C=C6)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96946-41-7") AnnotationAssertion( "DrugBank:DB00565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27703625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28239805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28351905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28367286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28770545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29324189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29517695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29635320") AnnotationAssertion( "Patent:WO2013189800") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8184048") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,1'R,2'R)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2R,1'R,2'R)-atracurium") AnnotationAssertion(Annotation( "ChEBI") "(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion(Annotation( "ChEBI") "(1R-cis,1'R-cis)-atracurium") AnnotationAssertion( "CHEBI:140621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cisatracurium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secnidazole) AnnotationAssertion( "A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 2-hydroxypropyl and methyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C7H11N3O3") AnnotationAssertion( "InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3") AnnotationAssertion( "KPQZUUQMTUIKBP-UHFFFAOYSA-N") AnnotationAssertion( "185.181") AnnotationAssertion( "185.08004") AnnotationAssertion( "C=1(N(C(=NC1)C)CC(C)O)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3366-95-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2427") AnnotationAssertion( "KEGG:D07353") AnnotationAssertion( "LINCS:LSM-5131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28337876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28372197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28697102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28967984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29323627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29327947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29635264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29684664") AnnotationAssertion( "Patent:US4920141") AnnotationAssertion( "Patent:US4925951") AnnotationAssertion( "Patent:US4925952") AnnotationAssertion( "Patent:US4957918") AnnotationAssertion( "Patent:US5549911") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:612717") AnnotationAssertion( "Wikipedia:Secnidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "secnidazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "secnidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "secnidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "secnidazolum") AnnotationAssertion( "CHEBI:140628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secnidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (R-cob(III)alamin) AnnotationAssertion( "0") AnnotationAssertion( "C62H88CoN13O14PR") AnnotationAssertion( "1329.350") AnnotationAssertion( "1328.56433") AnnotationAssertion( "[Co-3]1234(N5C6=C(C7=[N+]4C(=CC8=[N+]3C(=C(C9=[N+]2[C@@]([C@]5([C@@H]([C@@]6(C)CCC(=O)NC[C@H](OP(O[C@@H]%10[C@H](O[C@H](N%11C=[N+]1C%12=CC(=C(C=C%12%11)C)C)[C@@H]%10O)CO)(=O)[O-])C)CC(=O)N)[H])([C@]([C@@H]9CCC(N)=O)(CC(=O)N)C)C)C)[C@](C)([C@@H]8CCC(=O)N)CC(N)=O)C([C@@H]7CCC(=O)N)(C)C)C)*") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-20938") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an R-cob(III)alamin") AnnotationAssertion( "CHEBI:140785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "R-cob(III)alamin") SubClassOf( ) # Class: (Hedgehog signaling pathway inhibitor) AnnotationAssertion( "Any pathway inhibitor that inhibits the Hedgehog signalling pathway.") AnnotationAssertion( "Wikipedia:Hedgehog_pathway_inhibitors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hedgehog pathway inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Hedgehog pathway inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Hedgehog signaling pathway inhibitors") AnnotationAssertion( "CHEBI:140921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hedgehog signaling pathway inhibitor") SubClassOf( ) # Class: (glioma-associated oncogene inhibitor) AnnotationAssertion( "An inhibitor of any of the glioma-associated oncogene (GLI) proteins.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GLI inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GLI inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glioma-associated oncogene inhibitors") AnnotationAssertion( "CHEBI:140922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glioma-associated oncogene inhibitor") SubClassOf( ) # Class: (fatty acid 18:1) AnnotationAssertion( "0") AnnotationAssertion( "C18H34O2") AnnotationAssertion( "282.468") AnnotationAssertion( "282.25588") AnnotationAssertion( "C(=O)(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA 18:1") AnnotationAssertion(Annotation( "ChEBI") "FA(18:1)") AnnotationAssertion( "CHEBI:140948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 18:1") SubClassOf( ) # Class: (fatty acid 18:2) AnnotationAssertion( "0") AnnotationAssertion( "C18H32O2") AnnotationAssertion( "280.452") AnnotationAssertion( "280.24023") AnnotationAssertion( "C(=O)(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA 18:2") AnnotationAssertion(Annotation( "ChEBI") "FA(18:2)") AnnotationAssertion( "CHEBI:140949") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid 18:2") SubClassOf( ) # Class: (deamido-NAD zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C21H26N6O15P2") AnnotationAssertion( "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1") AnnotationAssertion( "SENPVEZBRZQVST-HISDBWNOSA-N") AnnotationAssertion( "664.41010") AnnotationAssertion( "664.09314") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3865990") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:14105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deamido-NAD zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecyl dodecanoate) AnnotationAssertion( "A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C24H48O2") AnnotationAssertion( "InChI=1S/C24H48O2/c1-3-5-7-9-11-13-15-17-19-21-23-26-24(25)22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3") AnnotationAssertion( "CYUUZGXOQDCCGH-UHFFFAOYSA-N") AnnotationAssertion( "368.638") AnnotationAssertion( "368.36543") AnnotationAssertion( "C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND500618446") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13945-76-1") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3814136") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1713328") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecyl dodecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "WE(12:0/12:0)") AnnotationAssertion(Annotation( "LIPID_MAPS") "dodecanyl dodecanoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dodecyl laurate") AnnotationAssertion(Annotation( "ChEBI") "lauryl laurate") AnnotationAssertion( "CHEBI:141061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecyl dodecanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-methylnoradrenaline) AnnotationAssertion( "A catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO3") AnnotationAssertion( "InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1") AnnotationAssertion( "GEFQWZLICWMTKF-CDUCUWFYSA-N") AnnotationAssertion( "183.205") AnnotationAssertion( "183.08954") AnnotationAssertion( "[C@@H]([C@@H](N)C)(O)C1=CC(O)=C(C=C1)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:829-74-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10215671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11693776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12668305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4146591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5163094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9263764") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3200344") AnnotationAssertion( "Wikipedia:Corbadrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-amino-1-hydroxypropyl)benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Methylnoradrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(1-aminoethyl)-3,4-dihydroxybenzyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "alpha-methylnorepinephrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "corbadrina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "corbadrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "corbadrinum") AnnotationAssertion(Annotation( "ChemIDplus") "isoadrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "levonordefrin") AnnotationAssertion( "CHEBI:141146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-methylnoradrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoxaflutole) AnnotationAssertion( "A member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12F3NO4S") AnnotationAssertion( "InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3") AnnotationAssertion( "OYIKARCXOQLFHF-UHFFFAOYSA-N") AnnotationAssertion( "359.322") AnnotationAssertion( "359.04391") AnnotationAssertion( "CS(C=1C=C(C=CC1C(C=2C=NOC2C3CC3)=O)C(F)(F)F)(=O)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44260626") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601309029") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141112-29-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:141112-29-0") AnnotationAssertion( "DrugBank:DB12938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10858299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11455644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12236689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12502399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15092948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19333913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22677522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29170513") AnnotationAssertion( "Patent:EP527036") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8344543") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5-cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5-cyclopropyl-1,2-oxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "(5-cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone") AnnotationAssertion(Annotation( "IUPAC") "(5-cyclopropylisoxazol-4-yl)(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)methanone") AnnotationAssertion(Annotation( "ChEBI") "5-cyclopropyl-1,2-oxazol-4-yl alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl ketone") AnnotationAssertion(Annotation( "DrugBank") "5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Balance") AnnotationAssertion(Annotation( "ChemIDplus") "EXP 31130A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Merlin") AnnotationAssertion(Annotation( "ChemIDplus") "RP 201772") AnnotationAssertion(Annotation( "ChemIDplus") "RPA 201772") AnnotationAssertion( "CHEBI:141213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoxaflutole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate) AnnotationAssertion( "A diester that is diethyl succinate in which position 2 is substituted by a (dimethoxyphosphorothioyl)thio group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H19O6PS2") AnnotationAssertion( "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3") AnnotationAssertion( "JXSJBGJIGXNWCI-UHFFFAOYSA-N") AnnotationAssertion( "330.361") AnnotationAssertion( "330.03607") AnnotationAssertion( "C(C(OCC)=O)C(C(OCC)=O)SP(OC)(OC)=S") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5381514") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:141474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-malathion) AnnotationAssertion( "A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the R-enantiomer of malathion.") AnnotationAssertion( "0") AnnotationAssertion( "C10H19O6PS2") AnnotationAssertion( "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m1/s1") AnnotationAssertion( "JXSJBGJIGXNWCI-MRVPVSSYSA-N") AnnotationAssertion( "330.361") AnnotationAssertion( "330.03607") AnnotationAssertion( "C(C(OCC)=O)[C@H](C(OCC)=O)SP(OC)(OC)=S") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl (2R)-2-[(dimethoxyphosphorothioyl)thio]succinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate") AnnotationAssertion( "CHEBI:141475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-malathion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-malathion) AnnotationAssertion( "A diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the S-enantiomer of malathion.") AnnotationAssertion( "0") AnnotationAssertion( "C10H19O6PS2") AnnotationAssertion( "InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1") AnnotationAssertion( "JXSJBGJIGXNWCI-QMMMGPOBSA-N") AnnotationAssertion( "330.361") AnnotationAssertion( "330.03607") AnnotationAssertion( "C(C(OCC)=O)[C@@H](C(OCC)=O)SP(OC)(OC)=S") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5381515") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl (2S)-2-[(dimethoxyphosphorothioyl)thio]succinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-O-[1,2-bis-(ethoxycarbonyl)ethyl]-O,O-dimethyl phosphorodithioate") AnnotationAssertion( "CHEBI:141476") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-malathion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine) AnnotationAssertion( "An aminoquinoline that is 8-aminoquinoline which is substituted by methoxy groups at positions 2 and 6, a methyl group at position 4, and a m-(trifluoromethyl)phenoxy group at position 5, and in which the amino substituent at position 8 is itself substituted by a 5-aminopentan-2-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28F3N3O3") AnnotationAssertion( "InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3") AnnotationAssertion( "LBHLFPGPEGDCJG-UHFFFAOYSA-N") AnnotationAssertion( "463.494") AnnotationAssertion( "463.20828") AnnotationAssertion( "O(C1=C2C(=C(C=C1OC)NC(CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:141487") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-tafenoquine) AnnotationAssertion( "A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28F3N3O3") AnnotationAssertion( "InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m1/s1") AnnotationAssertion( "LBHLFPGPEGDCJG-OAHLLOKOSA-N") AnnotationAssertion( "463.494") AnnotationAssertion( "463.20828") AnnotationAssertion( "O(C1=C2C(=C(C=C1OC)N[C@@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:141488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-tafenoquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-tafenoquine) AnnotationAssertion( "A N(4)-{2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl}pentane-1,4-diamine that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28F3N3O3") AnnotationAssertion( "InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m0/s1") AnnotationAssertion( "LBHLFPGPEGDCJG-HNNXBMFYSA-N") AnnotationAssertion( "463.494") AnnotationAssertion( "463.20828") AnnotationAssertion( "O(C1=C2C(=C(C=C1OC)N[C@H](CCCN)C)N=C(C=C2C)OC)C3=CC(C(F)(F)F)=CC=C3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:141489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-tafenoquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxybiphenyl) AnnotationAssertion( "Any member of the class of biphenyls that has one or more carboxy groups attached to the biphenyl skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxybiphenyls") AnnotationAssertion( "CHEBI:141493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxybiphenyl") SubClassOf( ) SubClassOf( ) # Class: (hemiaminal ether) AnnotationAssertion( "An organic amino compound that is a hemiaminal in which the hydrogen atom of the hydroxy group has been replaced by an organyl group. General formula: R2C(OR')NR2 ( R =/= H ). Also known as alpha-amino ethers.") AnnotationAssertion( "0") AnnotationAssertion( "CNOR5") AnnotationAssertion( "42.017") AnnotationAssertion( "41.99799") AnnotationAssertion( "N(C(O*)(*)*)(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino ether") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino ethers") AnnotationAssertion(Annotation( "ChEBI") "hemiaminal ethers") AnnotationAssertion( "CHEBI:141498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemiaminal ether") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyloxapol) AnnotationAssertion( "A polymeric compound resulting from the reaction of 4-(1,1,3,3-tetramethylbutyl)phenol with formaldehyde to give a chain in which 6-8 molecules are linked together by CH2 groups ortho to the phenolic hydroxy groups, which have then undergone reaction with oxirane to give polyoxyethyleneoxy moieties, Ar(OCH2CH2)xOH, where x = 8-10. A nonionic liquic polymer, it inhibits lipoprotein lipase and hence clearance of triglyceride from the plasma, so is used to induce hyperlipidaemia in test animals. Also used as a surfactant to aid liquefaction and removal of mucus- and pus-containing bronchopulmonary secretions.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H4O)n.(C2H4O)n.(C17H26O2)n.(C2H4O)n.C29H44O2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25301-02-4") AnnotationAssertion( "DrugBank:DB06439") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4738") AnnotationAssertion( "KEGG:D03261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16779702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25182386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26949944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27308826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27504278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27558168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28432556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28684216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28961514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30182365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30270241") AnnotationAssertion( "Patent:EP0602702") AnnotationAssertion( "Patent:US2454541") AnnotationAssertion( "Wikipedia:Tyloxapol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(1,1,2,2-tetramethylbutyl)phenol polyer with formaldehyde and oxirane") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Alevaire") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Superinone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Triton A-20") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Triton WR-1339") AnnotationAssertion(Annotation( "ChEBI") "oxyethylated tertiary octylphenol formaldehyde polymer") AnnotationAssertion(Annotation( "ChemIDplus") "p-(1,1,3,3-tetramethylbutyl)phenol polymer with ethylene oxide and formaldehyde") AnnotationAssertion(Annotation( "ChEBI") "p-isooctylpolyoxyethylenenphenol formaldehyde polymer") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiloxapol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tyloxapol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tyloxapolum") AnnotationAssertion(Annotation( "ChEBI") "tyloxypal") AnnotationAssertion( "CHEBI:141517") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyloxapol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trandolaprilat) AnnotationAssertion( "A heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30N2O5") AnnotationAssertion( "InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1") AnnotationAssertion( "AHYHTSYNOHNUSH-HXFGRODQSA-N") AnnotationAssertion( "402.491") AnnotationAssertion( "402.21547") AnnotationAssertion( "[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(O)=O)[C@@]1([H])CCCC2)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87679-71-8") AnnotationAssertion( "Chemspider:4576532") AnnotationAssertion( "DrugBank:DB14209") AnnotationAssertion( "HMDB:HMDB0060583") AnnotationAssertion( "KEGG:C21515") AnnotationAssertion( "PDBeChem:X93") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11409646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12736518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17117442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20488190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2478763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2551273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25864194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2847673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3383998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7527094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7527103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7531766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8258671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8396059") AnnotationAssertion( "Patent:CN101302185") AnnotationAssertion( "Patent:CN101460459") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8875886") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3aR,7aS)-1-((S)-N-((S)-1-carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid") AnnotationAssertion(Annotation( "HMDB") "1-(2-((1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)octahydro-1H-indole-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "RU 44403") AnnotationAssertion(Annotation( "ChEBI") "RU-44403") AnnotationAssertion(Annotation( "ChEBI") "RU44403") AnnotationAssertion(Annotation( "DrugBank") "trandolapril diacid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trandolaprilat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trandolaprilate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trandolaprilatum") AnnotationAssertion( "CHEBI:141521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trandolaprilat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spiraprilat) AnnotationAssertion( "An azaspiro compound that is spirapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid group. It is the active metabolite of the angiotensin-converting enzyme (ACE) inhibitor spirapril.") AnnotationAssertion( "0") AnnotationAssertion( "C20H26N2O5S2") AnnotationAssertion( "InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1") AnnotationAssertion( "FMMDBLMCSDRUPA-BPUTZDHNSA-N") AnnotationAssertion( "438.564") AnnotationAssertion( "438.12831") AnnotationAssertion( "C([C@@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C)(=O)N2CC3(C[C@H]2C(=O)O)SCCS3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83602-05-5") AnnotationAssertion( "KEGG:D03775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7505361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8061850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9269955") AnnotationAssertion(Annotation( "SUBMITTER") "Pubchem:3033702") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4275869") AnnotationAssertion( "Wikipedia:Spiraprilat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8S)-7-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(8S)-7-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)-1,4-dithia-7-azaspiro(4.4)nonane-8-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "7-[N-(1(S)-carboxy-3-phenylpropyl)-S-alanyl]-1,4-dithia-7-azaspiro[4.4]nonane-8(S)-carboxylic acid") AnnotationAssertion(Annotation( "SUBMITTER") "SCH-33861") AnnotationAssertion(Annotation( "ChemIDplus") "Spiraprilate") AnnotationAssertion(Annotation( "ChemIDplus") "Spiraprilatum") AnnotationAssertion( "CHEBI:141522") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spiraprilat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-noscapine hemiacetal) AnnotationAssertion( "A lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25NO7") AnnotationAssertion( "InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/t17-,18+,22?/m1/s1") AnnotationAssertion( "TZNFGVJRQISOHK-HVHHGIHYSA-N") AnnotationAssertion( "415.437") AnnotationAssertion( "415.16310") AnnotationAssertion( "C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)O)OC)OC)[H])C") AnnotationAssertion( "KEGG:C20297") AnnotationAssertion( "MetaCyc:CPD-14833") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25485687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26369413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27634038") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29723437") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6547265") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-alpha-narcotine hemiacetal") AnnotationAssertion(Annotation( "ChEBI") "(-)-narcotine hemiacetal") AnnotationAssertion(Annotation( "UniProt") "narcotine hemiacetal") AnnotationAssertion(Annotation( "ChEBI") "noscapine hemiacetal") AnnotationAssertion( "CHEBI:141667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-noscapine hemiacetal") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (L-tyrosinal(1+)) AnnotationAssertion( "A primary ammonium ion resulting from the protonation of the amino group of L-tyrosinal.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1") AnnotationAssertion( "DXGAIOIQACHYRK-QMMMGPOBSA-O") AnnotationAssertion( "166.197") AnnotationAssertion( "166.08626") AnnotationAssertion( "O=C[C@@H]([NH3+])CC=1C=CC(=CC1)O") AnnotationAssertion( "MetaCyc:CPD-21526") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23281040") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-1-(p-hydroxyphenyl)-3-oxopropan-2-aminium") AnnotationAssertion(Annotation( "UniProt") "L-tyrosinal") AnnotationAssertion( "CHEBI:141668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosinal(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-S-adenosyl-L-methionine zwitterion) AnnotationAssertion( "An S-adenosyl-L-methionine zwitterion that has S-configuration; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H23N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-FCKMPRQPSA-O") AnnotationAssertion( "399.450") AnnotationAssertion( "399.14452") AnnotationAssertion( "C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:3530324") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(S)-S-adenosyl-L-methionine") AnnotationAssertion(Annotation( "SUBMITTER") "(S,S)-AdoMet") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-AdoMet zwitterion") AnnotationAssertion(Annotation( "SUBMITTER") "(S,S)-S-adenosyl-L-methionine zwitterion") AnnotationAssertion( "CHEBI:142094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-S-adenosyl-L-methionine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazobenzodiazepine) AnnotationAssertion( "Any organic heterotricyclic compound that is any benzodiazepine which is ortho-fused with a imidazole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazobenzodiazepines") AnnotationAssertion( "CHEBI:142118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazobenzodiazepine") SubClassOf( ) SubClassOf( ) # Class: (anagrelide) AnnotationAssertion( "A 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C10H7Cl2N3O") AnnotationAssertion( "InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)") AnnotationAssertion( "OTBXOEAOVRKTNQ-UHFFFAOYSA-N") AnnotationAssertion( "256.08800") AnnotationAssertion( "254.99662") AnnotationAssertion( "Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:619582") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68475-42-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:68475-42-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68475-42-3") AnnotationAssertion( "DrugBank:DB00261") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:209") AnnotationAssertion( "KEGG:D07455") AnnotationAssertion( "LINCS:LSM-3380") AnnotationAssertion( "Wikipedia:Anagrelide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,7-dichloro-1,5-dihydroimidazo[2,1-]quinazolin-2(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anagrelida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anagrelide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anagrelidum") AnnotationAssertion( "CHEBI:142290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anagrelide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexahydronaphthalenes) AnnotationAssertion( "Any carbobycyclic compound that is an hexahydronaphthalene or a compound obtained from an hexahydronaphthalene by formal substitution of one or more hydrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:142348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexahydronaphthalenes") SubClassOf( ) # Class: (purines D-ribonucleoside) AnnotationAssertion( "A purine ribonucleoside that is a purine derivative attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C10H11N4O4R2") AnnotationAssertion( "251.219") AnnotationAssertion( "251.07803") AnnotationAssertion( "C1(=*)NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a purine D-ribonucleoside") AnnotationAssertion( "CHEBI:142355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purines D-ribonucleoside") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (omega-conotoxin MVIIA) AnnotationAssertion( "A heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Gly-Lys-Gly-Ala-Lys-Cys-Ser-Arg-Leu-Met-Tyr-Asp-Cys-Cys-Thr-Gly-Ser-Cys-Arg-Ser-Gly-Lys-Cys-NH2 with three disulfide bridges between cysteine residues 1-16, 8-20 and 15-25. A neuronal N-type Ca(2+) channel blocker in mammalian and amphibian brain, it blocks release of GABA and glutamate at neuronal synapses. Used as a probe for calcium channel receptors, it is selective for different receptor subtypes. A synthetic form, named ziconotide, is an atypical analgesic agent for the amelioration of severe and chronic pain.") AnnotationAssertion( "0") AnnotationAssertion( "C102H172N36O32S7") AnnotationAssertion( "InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1") AnnotationAssertion( "BPKIMPVREBSLAJ-LMCQZGDISA-N") AnnotationAssertion( "2639.146") AnnotationAssertion( "2637.09834") AnnotationAssertion( "N1CC(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H]2C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@@H]3C(N[C@H](C(N[C@H](C(NCC(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(N[C@H](C(N)=O)CSSC3)=O)CCCCN)CO)CCCNC(=N)N)=O)CSSC2)CO)=O)C(O)C)=O)CSSC[C@@H](C(N[C@H](C1=O)CCCCN)=O)N)=O)CC(O)=O)=O)CC=4C=CC(=CC4)O)CCSC)=O)CC(C)C)CCCNC(=N)N)CO)=O)=O)CCCCN)=O)C)=O)=O)CCCCN)=O") AnnotationAssertion( "CHEBI:135912") AnnotationAssertion(Annotation( "DrugCentral") "CAS:107452-89-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16503054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17207931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26662374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26861472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28648727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29440821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29635804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30137539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30206508") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SNX-111") AnnotationAssertion(Annotation( "DrugCentral") "omega-Conopeptide MVIIA (Conus)") AnnotationAssertion(Annotation( "DrugCentral") "ziconotide") AnnotationAssertion( "CHEBI:142406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-conotoxin MVIIA") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vibegron) AnnotationAssertion( "A pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder.") AnnotationAssertion( "0") AnnotationAssertion( "C26H28N4O3") AnnotationAssertion( "InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1") AnnotationAssertion( "DJXRIQMCROIRCZ-XOEOCAAJSA-N") AnnotationAssertion( "444.527") AnnotationAssertion( "444.21614") AnnotationAssertion( "C(NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)([C@H]4N5C(C=CN=C5CC4)=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1190389-15-1") AnnotationAssertion( "KEGG:D10433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26709102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27965369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29366513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29752752") AnnotationAssertion(Annotation( "SUBMITTER") "Pubchem:44472635") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19541234") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-N-[4-({(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl}methyl)phenyl]-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Beova") AnnotationAssertion(Annotation( "ChemIDplus") "MK-4618") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vibegron") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vibegronum") AnnotationAssertion( "CHEBI:142418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vibegron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vericiguat) AnnotationAssertion( "A pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator which is used for treatment of chronic heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C19H16F2N8O2") AnnotationAssertion( "InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)") AnnotationAssertion( "QZFHIXARHDBPBY-UHFFFAOYSA-N") AnnotationAssertion( "426.380") AnnotationAssertion( "426.13643") AnnotationAssertion( "N=1C(=NC(=C(C1N)NC(=O)OC)N)C=2C3=C(N(N2)CC=4C(=CC=CC4)F)N=CC(=C3)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1350653-20-1") AnnotationAssertion( "KEGG:D11051") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC4565100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24092345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25056511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25737289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26547357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28369340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28557445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29032136") AnnotationAssertion( "Patent:US2012022084") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22098890") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl {4,6-diamino-2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BAY-1021189") AnnotationAssertion(Annotation( "ChemIDplus") "BAY1021189") AnnotationAssertion(Annotation( "ChEBI") "MK-1242") AnnotationAssertion(Annotation( "ChEBI") "methyl N-[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vericiguat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vericiguatum") AnnotationAssertion( "CHEBI:142432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vericiguat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lepirudin) AnnotationAssertion( "A heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients with heparin-induced thrombocytopenia.") AnnotationAssertion( "0") AnnotationAssertion( "C287H440N80O111S6") AnnotationAssertion( "InChI=1S/C287H440N80O111S6/c1-24-132(17)225-280(470)345-162(87-126(5)6)236(426)306-111-209(396)320-181(116-370)267(457)344-176(101-220(416)417)238(428)307-105-203(390)316-152(61-74-213(402)403)243(433)321-146(40-29-32-80-288)241(431)339-171(96-198(298)385)259(449)326-153(56-69-194(294)381)250(440)351-186(121-482-479-118-183-240(430)310-107-202(389)313-148(54-67-192(292)379)233(423)303-108-206(393)317-170(95-197(297)384)258(448)322-147(41-30-33-81-289)242(432)350-187(272(462)359-225)122-483-480-119-184(269(459)323-150(60-73-212(400)401)235(425)304-110-208(395)319-180(115-369)266(456)342-174(99-201(301)388)265(455)357-223(130(13)14)278(468)355-183)352-254(444)165(90-129(11)12)335-270(460)185-120-481-484-123-188(354-263(453)178(103-222(420)421)347-283(473)230(137(22)375)362-264(454)168(93-141-48-52-144(378)53-49-141)346-282(472)228(135(20)373)361-232(422)145(291)86-125(3)4)273(463)363-229(136(21)374)281(471)330-158(65-78-217(410)411)249(439)348-179(114-368)239(429)309-106-204(391)315-151(55-68-193(293)380)244(434)340-172(97-199(299)386)260(450)334-164(89-128(9)10)253(443)353-185)271(461)358-224(131(15)16)279(469)364-227(134(19)372)277(467)311-112-205(392)314-149(59-72-211(398)399)234(424)305-113-210(397)356-231(138(23)376)286(476)367-85-37-45-191(367)276(466)331-160(42-31-34-82-290)284(474)365-83-35-43-189(365)274(464)328-154(57-70-195(295)382)248(438)349-182(117-371)268(458)338-169(94-142-104-302-124-312-142)257(447)341-173(98-200(300)387)261(451)343-175(100-219(414)415)237(427)308-109-207(394)318-177(102-221(418)419)262(452)337-166(91-139-38-27-26-28-39-139)255(445)327-155(62-75-214(404)405)245(435)325-159(66-79-218(412)413)251(441)360-226(133(18)25-2)285(475)366-84-36-44-190(366)275(465)329-157(64-77-216(408)409)246(436)324-156(63-76-215(406)407)247(437)336-167(92-140-46-50-143(377)51-47-140)256(446)333-163(88-127(7)8)252(442)332-161(287(477)478)58-71-196(296)383/h26-28,38-39,46-53,104,124-138,145-191,223-231,368-378H,24-25,29-37,40-45,54-103,105-123,288-291H2,1-23H3,(H2,292,379)(H2,293,380)(H2,294,381)(H2,295,382)(H2,296,383)(H2,297,384)(H2,298,385)(H2,299,386)(H2,300,387)(H2,301,388)(H,302,312)(H,303,423)(H,304,425)(H,305,424)(H,306,426)(H,307,428)(H,308,427)(H,309,429)(H,310,430)(H,311,467)(H,313,389)(H,314,392)(H,315,391)(H,316,390)(H,317,393)(H,318,394)(H,319,395)(H,320,396)(H,321,433)(H,322,448)(H,323,459)(H,324,436)(H,325,435)(H,326,449)(H,327,445)(H,328,464)(H,329,465)(H,330,471)(H,331,466)(H,332,442)(H,333,446)(H,334,450)(H,335,460)(H,336,437)(H,337,452)(H,338,458)(H,339,431)(H,340,434)(H,341,447)(H,342,456)(H,343,451)(H,344,457)(H,345,470)(H,346,472)(H,347,473)(H,348,439)(H,349,438)(H,350,432)(H,351,440)(H,352,444)(H,353,443)(H,354,453)(H,355,468)(H,356,397)(H,357,455)(H,358,461)(H,359,462)(H,360,441)(H,361,422)(H,362,454)(H,363,463)(H,364,469)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,477,478)/t132-,133-,134+,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1") AnnotationAssertion( "FIBJDTSHOUXTKV-BRHMIFOHSA-N") AnnotationAssertion( "6979.442") AnnotationAssertion( "6974.95688") AnnotationAssertion( "C(N1[C@H](C(N[C@H](C(N2[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(=O)O)C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CCC(=O)N)=O)CC(C)C)=O)CC4=CC=C(O)C=C4)=O)CCC(=O)O)=O)CCC(=O)O)=O)CCC3)=O)[C@H](CC)C)=O)CCC(=O)O)=O)CCC(=O)O)=O)CC=5C=CC=CC5)=O)CC(=O)O)=O)=O)=O)CC(=O)N)=O)CC=6N=CNC6)=O)CO)=O)CCC(=O)N)=O)CCC2)=O)CCCCN)=O)CCC1)([C@@H](NC(=O)CNC([C@@H](NC(=O)CNC([C@@H](NC([C@@H](NC([C@H]7NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@H]8NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]9NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CSSC9)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)[C@H](O)C)=O)CC%10=CC=C(C=C%10)O)=O)[C@H](O)C)=O)CC(=O)O)=O)=O)[C@H](O)C)=O)CCC(=O)O)=O)CO)=O)=O)CCC(=O)N)=O)CC(=O)N)=O)CC(C)C)=O)=O)CC(C)C)=O)CSSC8)=O)CCC(=O)O)=O)=O)CO)=O)CC(=O)N)=O)C(C)C)=O)CSSC7)=O)=O)CCC(=O)N)=O)=O)CC(=O)N)=O)CCCCN)=O)=O)[C@H](CC)C)=O)CC(C)C)=O)=O)CO)=O)CC(=O)O)=O)=O)CCC(=O)O)=O)CCCCN)=O)CC(=O)N)=O)CCC(=O)N)=O)=O)C(C)C)=O)[C@H](O)C)=O)CCC(=O)O)=O)[C@H](O)C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138068-37-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:138068-37-8") AnnotationAssertion( "DrugBank:DB00001") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2995") AnnotationAssertion( "KEGG:D06880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15280202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19707378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28600720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29426286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8211886") AnnotationAssertion(Annotation( "SUBMITTER") "Pubchem:118856773") AnnotationAssertion( "Wikipedia:Lepirudin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-leucyl-L-threonyl-L-tyrosyl-L-threonyl-L-alpha-aspartyl-L-cysteinyl-L-threonyl-L-alpha-glutamyl-L-seryl-glycyl-L-glutaminyl-L-asparagyl-L-leucyl-L-cysteinyl-L-leucyl-L-cysteinyl-L-alpha-glutamyl-glycyl-L-seryl-L-asparagyl-L-valyl-L-cysteinyl-glycyl-L-glutaminyl-glycyl-L-asparagyl-L-lysyl-L-cysteinyl-L-isoleucyl-L-leucyl-glycyl-L-seryl-L-alpha-aspartyl-glycyl-L-alpha-glutamyl-L-lysyl-L-asparagyl-L-glutaminyl-L-cysteinyl-L-valyl-L-threonyl-glycyl-L-alpha-glutamyl-glycyl-L-threonyl-L-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-seryl-L-histidyl-L-asparagyl-L-alpha-aspartyl-glycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucyl-L-glutamine (6->14),(16->28),(22->39)-tris(disulfide)") AnnotationAssertion(Annotation( "ChemIDplus") "lepirudin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Leu-2-Thr-63-desulfohirudin") AnnotationAssertion(Annotation( "ChEBI") "H-Leu-Thr-Tyr-Thr-Asp-Cys(1)-Thr-Glu-Ser-Gly-Gln-Asn-Leu-Cys(1)-Leu-Cys(2)-Glu-Gly-Ser-Asn-Val-Cys(3)-Gly-Gln-Gly-Asn-Lys-Cys(2)-Ile-Leu-Gly-Ser-Asp-Gly-Glu-Lys-Asn-Gln-Cys(3)-Val-Thr-Gly-Glu-Gly-Thr-Pro-Lys-Pro-Gln-Ser-His-Asn-Asp-Gly-Asp-Phe-Glu-Glu-Ile-Pro-Glu-Glu-Tyr-Leu-Gln-OH") AnnotationAssertion(Annotation( "ChemIDplus") "Hbw 023") AnnotationAssertion(Annotation( "ChemIDplus") "Hbw-023") AnnotationAssertion(Annotation( "ChEBI") "LTYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ") AnnotationAssertion(Annotation( "ChEBI") "LTYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ (disulfide bridge: 6->14; 16->28; 22->39)") AnnotationAssertion(Annotation( "ChEBI") "NH2-LTYTDCTESGQNLCLCEGSNVCGQGNKCILGSDGEKNQCVTGEGTPKPQSHNDGDFEEIPEEYLQ-OH") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Refludan") AnnotationAssertion(Annotation( "ChEBI") "[Leu1, Thr2]-63-desulfohirudin") AnnotationAssertion(Annotation( "DrugBank") "hirudin variant-1") AnnotationAssertion(Annotation( "ChEBI") "lepirudin (rDNA)") AnnotationAssertion(Annotation( "ChemIDplus") "lepirudin recombinant") AnnotationAssertion( "CHEBI:142437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lepirudin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxime anion) AnnotationAssertion( "A organic ion resulting from the deprotonation of the hydroxy group of any oxime.") AnnotationAssertion( "-1") AnnotationAssertion( "CNO") AnnotationAssertion( "42.017") AnnotationAssertion( "41.99799") AnnotationAssertion( "C(*)(=N[O-])*") AnnotationAssertion(Annotation( "ChEBI") "oxime anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oximate") AnnotationAssertion(Annotation( "ChEBI") "oximates") AnnotationAssertion(Annotation( "ChEBI") "oxime anions") AnnotationAssertion( "CHEBI:142513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxime anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ajmalicine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H25N2O3") AnnotationAssertion( "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1") AnnotationAssertion( "GRTOGORTSDXSFK-XJTZBENFSA-O") AnnotationAssertion( "353.436") AnnotationAssertion( "353.18597") AnnotationAssertion( "C=1C=CC=2NC=3[C@]4([NH+](CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(19alpha)-16-(methoxycarbonyl)-19-methyl-16,17-didehydro-18-oxayohimban-4-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "ajmalicine") AnnotationAssertion( "CHEBI:142527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ajmalicine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tamsulosin(1+)) AnnotationAssertion( "A secondary ammonium ion resulting from the protonation of the secondary amino group of tamsulosin. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H29N2O5S") AnnotationAssertion( "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1") AnnotationAssertion( "DRHKJLXJIQTDTD-OAHLLOKOSA-O") AnnotationAssertion( "409.522") AnnotationAssertion( "409.17917") AnnotationAssertion( "C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:142544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tamsulosin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide) AnnotationAssertion( "A secondary amino compound that is ammonia in which nitrogen is substituted by a 1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl group and a 2-(2-ethoxyphenoxy)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O5S") AnnotationAssertion( "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)") AnnotationAssertion( "DRHKJLXJIQTDTD-UHFFFAOYSA-N") AnnotationAssertion( "408.514") AnnotationAssertion( "408.17189") AnnotationAssertion( "C=1C=C(OCCNC(CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2891044") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-(2-{[2-(o-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide") AnnotationAssertion( "CHEBI:142546") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ent-tamsulosin) AnnotationAssertion( "A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O5S") AnnotationAssertion( "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m0/s1") AnnotationAssertion( "DRHKJLXJIQTDTD-HNNXBMFYSA-N") AnnotationAssertion( "408.514") AnnotationAssertion( "408.17189") AnnotationAssertion( "C=1C=C(OCCN[C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106138-88-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2891044") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6896058") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-tamsulosin") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-tamsulosin") AnnotationAssertion(Annotation( "ChEBI") "(S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-tamsulosin") AnnotationAssertion( "CHEBI:142548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-tamsulosin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ent-tamsulosin(1+)) AnnotationAssertion( "A secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H29N2O5S") AnnotationAssertion( "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m0/s1") AnnotationAssertion( "DRHKJLXJIQTDTD-HNNXBMFYSA-O") AnnotationAssertion( "409.522") AnnotationAssertion( "409.17917") AnnotationAssertion( "C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-[2-(2-ethoxyphenoxy)ethyl]-1-(4-methoxy-3-sulfamoylphenyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-tamsulosin(1+)") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-tamsulosin(1+)") AnnotationAssertion(Annotation( "ChEBI") "(S)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide(1+)") AnnotationAssertion(Annotation( "ChEBI") "(S)-tamsulosin(1+)") AnnotationAssertion( "CHEBI:142549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-tamsulosin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (medium-chain fatty aldehyde) AnnotationAssertion( "Any fatty aldehyde with a chain length between C6 and C12.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") AnnotationAssertion( "29.018") AnnotationAssertion( "29.00274") AnnotationAssertion( "*C([H])=O") AnnotationAssertion( "MetaCyc:Medium-Chain-Aldehydes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a medium-chain fatty aldehyde") AnnotationAssertion(Annotation( "ChEBI") "medium-chain fatty aldehydes") AnnotationAssertion( "CHEBI:142621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medium-chain fatty aldehyde") SubClassOf( ) # Class: (primary fatty alcohol) AnnotationAssertion( "Any fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "*CO") AnnotationAssertion(Annotation( "ChEBI") "primary fatty alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a primary fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "primary fatty alcohols") AnnotationAssertion( "CHEBI:142622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary fatty alcohol") SubClassOf( ) SubClassOf( ) # Class: (tigecycline(1+)) AnnotationAssertion( "An ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C29H40N5O8") AnnotationAssertion( "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1") AnnotationAssertion( "FPZLLRFZJZRHSY-HJYUBDRYSA-O") AnnotationAssertion( "586.658") AnnotationAssertion( "586.28714") AnnotationAssertion( "C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O") AnnotationAssertion(Annotation( "WebElements") "MetaCyc:CPD-19260") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16128584") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tigecycline") AnnotationAssertion( "CHEBI:142708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tigecycline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estetrol) AnnotationAssertion( "A 3-hydroxy steroid that is 17beta-estradiol which has been substituted at the 15alpha and 16alpha positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24O4") AnnotationAssertion( "InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1") AnnotationAssertion( "AJIPIJNNOJSSQC-NYLIRDPKSA-N") AnnotationAssertion( "304.381") AnnotationAssertion( "304.16746") AnnotationAssertion( "C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15183-37-6") AnnotationAssertion( "DrugBank:DB12235") AnnotationAssertion( "PDBeChem:4OH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1222727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18462934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18464016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18464023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19167495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23992378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25079370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25961355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26212489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27799463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28267365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28364860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28371720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28641030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28827141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29928930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29931320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30308312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4003113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:545977") AnnotationAssertion( "Patent:EP2383279") AnnotationAssertion( "Wikipedia:Estetrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "estra-1(10),2,4-triene-3,15alpha,16alpha,17beta-tetrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(15alpha,16alpha,17beta)-estra-1(10),2,4-triene-3,15,16,17-tetrol") AnnotationAssertion(Annotation( "PDBeChem") "(8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol") AnnotationAssertion(Annotation( "ChEBI") "15alpha-hydroxyestriol") AnnotationAssertion(Annotation( "ChEBI") "3,15alpha,16alpha,17beta-tetrahydroxyestra-1,3,5(10)-triene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Donesta") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "estetrol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "estetrolum") AnnotationAssertion(Annotation( "PDBeChem") "estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol") AnnotationAssertion(Annotation( "ChEBI") "oestetrol") AnnotationAssertion( "CHEBI:142773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estetrol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enolate) AnnotationAssertion( "An organic anion arising from deprotonation of the hydroxy group of an enol.") AnnotationAssertion( "-1") AnnotationAssertion( "C2OR3") AnnotationAssertion( "40.021") AnnotationAssertion( "39.99491") AnnotationAssertion( "[O-]C(=C(*)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enolate anion") AnnotationAssertion(Annotation( "ChEBI") "enolate anions") AnnotationAssertion(Annotation( "ChEBI") "enolates") AnnotationAssertion( "CHEBI:142839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enolate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-phenylprop-2-enal) AnnotationAssertion( "A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name \"cinnamaldehyde\" is widely used to refer to the E (trans) isomer.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8O") AnnotationAssertion( "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H") AnnotationAssertion( "KJPRLNWUNMBNBZ-UHFFFAOYSA-N") AnnotationAssertion( "132.160") AnnotationAssertion( "132.05751") AnnotationAssertion( "C=1C=CC=CC1C(=C(C=O)[H])[H]") AnnotationAssertion(Annotation( "PubChem") "CAS:104-55-2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "3-phenylacrylaldehyde") AnnotationAssertion(Annotation( "SUBMITTER") "3-phenylpropenal") AnnotationAssertion(Annotation( "UniProt") "cinnamaldehyde") AnnotationAssertion( "CHEBI:142921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-phenylprop-2-enal") SubClassOf( ) # Class: (ultra-long-chain primary fatty alcohol) AnnotationAssertion( "Any primary fatty alcohol with a chain length greater than C27.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "*CO") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ultra long-chain primary fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "ultra long-chain primary fatty alcohols") AnnotationAssertion(Annotation( "ChEBI") "ultra-long-chain primary fatty alcohols") AnnotationAssertion( "CHEBI:143016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ultra-long-chain primary fatty alcohol") SubClassOf( ) SubClassOf( ) # Class: (D-leucine zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-leucine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-RXMQYKEDSA-N") AnnotationAssertion( "131.173") AnnotationAssertion( "131.09463") AnnotationAssertion( "[O-]C([C@@H](CC(C)C)[NH3+])=O") AnnotationAssertion( "MetaCyc:CPD-12150") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:24419381") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-4-methylpentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "D-leu") AnnotationAssertion(Annotation( "UniProt") "D-leucine") AnnotationAssertion( "CHEBI:143079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-leucine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lorlatinib) AnnotationAssertion( "A cyclic ether that is 16,17-dihydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one substituted by methyl groups at positions 2 and 10R, and by cyano, amino and fluoro groups at positions 3, 7 and 12 respectively. It is a small molecule inhibitor of ALK and ROS1 kinase developed by Pfizer for the treatment of ALK-positive non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C21H19FN6O2") AnnotationAssertion( "InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1") AnnotationAssertion( "IIXWYSCJSQVBQM-LLVKDONJSA-N") AnnotationAssertion( "406.421") AnnotationAssertion( "406.15535") AnnotationAssertion( "C=1C=C(C=C2C1C(=O)N(C)CC3=NN(C(=C3C=4C=NC(=C(O[C@@H]2C)C4)N)C#N)C)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1454846-35-5") AnnotationAssertion( "DrugBank:DB12130") AnnotationAssertion( "KEGG:D11012") AnnotationAssertion( "PDBeChem:5P8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24819116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25073473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25349124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25733882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26698910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26880581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27413712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28594000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29744867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30413378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30478428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30604291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30816885") AnnotationAssertion( "Wikipedia:Lorlatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lorbrena") AnnotationAssertion(Annotation( "ChemIDplus") "PF-06463922") AnnotationAssertion(Annotation( "ChEBI") "PF06463922") AnnotationAssertion(Annotation( "ChEBI") "PFE-PKIS 10") AnnotationAssertion(Annotation( "ChemIDplus") "loratinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lorlatinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lorlatinibum") AnnotationAssertion( "CHEBI:143117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lorlatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary fatty amide) AnnotationAssertion( "A primary carboxamide RC(=O)NH2 resultng from the formal condensation of the carboxy group of a fatty acid with ammonia.") AnnotationAssertion( "0") AnnotationAssertion( "CH2NOR") AnnotationAssertion( "44.033") AnnotationAssertion( "44.01364") AnnotationAssertion( "N(C(*)=O)([H])[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a fatty acylamide") AnnotationAssertion(Annotation( "ChEBI") "primary fatty amides") AnnotationAssertion(Annotation( "ChEBI") "primary fatty carboxamide") AnnotationAssertion(Annotation( "ChEBI") "primary fatty carboxamides") AnnotationAssertion( "CHEBI:143129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary fatty amide") SubClassOf( ) SubClassOf( ) # Class: (glutamate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1") AnnotationAssertion( "WHUUTDBJXJRKMK-UHFFFAOYSA-M") AnnotationAssertion( "146.12136") AnnotationAssertion( "146.04588") AnnotationAssertion( "[NH3+]C(CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327908") AnnotationAssertion(Annotation( "JCBN") "glutamate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen glutamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammoniopentanedioate") AnnotationAssertion(Annotation( "UniProt") "glutamate") AnnotationAssertion(Annotation( "JCBN") "glutamic acid monoanion") AnnotationAssertion( "CHEBI:14321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bioallethrin) AnnotationAssertion( "A partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches.") AnnotationAssertion( "0") AnnotationAssertion( "C19H26O3") AnnotationAssertion( "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16?,17+/m1/s1") AnnotationAssertion( "ZCVAOQKBXKSDMS-AQYZNVCMSA-N") AnnotationAssertion( "302.414") AnnotationAssertion( "302.18819") AnnotationAssertion( "C1(C)=C(CC=C)C(CC1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "CAS:260359-57-7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:260359-57-7") AnnotationAssertion( "DrugBank:DB13746") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102060007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10192213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1488702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16939301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2006507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2315914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28648257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7589230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8442015") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:bioallethrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(RS)-3-allyl-2-methyl-4-oxocyclopent-2-enyl (1R)-trans-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(RS)-3-allyl-2-methyl-4-oxocyclopent-2-enyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2-methyl-4-oxo-3-(2-propen-1-yl)-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate") AnnotationAssertion( "CHEBI:143255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bioallethrin") SubClassOf( ) # Class: (diisopropanolamine) AnnotationAssertion( "A secondary amino compound that is diethanolamine substituted by methyl groups at positions 1 and 1'. It is a versatile chemical used in a variety of personal care, cosmetic and industrial products.") AnnotationAssertion( "0") AnnotationAssertion( "C6H15NO2") AnnotationAssertion( "InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3") AnnotationAssertion( "LVTYICIALWPMFW-UHFFFAOYSA-N") AnnotationAssertion( "133.191") AnnotationAssertion( "133.11028") AnnotationAssertion( "OC(CNCC(O)C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605363") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-97-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-97-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17507134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17583405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17988777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21173928") AnnotationAssertion( "Wikipedia:Diisopropanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-azanediyldi(propan-2-ol)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-iminodipropan-2-ol") AnnotationAssertion(Annotation( "ChemIDplus") "diisopropanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1'-azanediylbis propan-2-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-iminobis-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-iminodi-2-propanol") AnnotationAssertion(Annotation( "ChEBI") "1-[(2-hydroxypropyl)amino]propan-2-ol") AnnotationAssertion(Annotation( "ChEBI") "DIPA") AnnotationAssertion(Annotation( "ChemIDplus") "DIPA alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-bis(2-hydroxypropyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "bis(2-hydroxypropyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(2-propanol)amine") AnnotationAssertion(Annotation( "ChEBI") "di(2-hydroxypropyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "di-2-propanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "dipropyl-2,2'-dihydroxy-amine") AnnotationAssertion( "CHEBI:143266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diisopropanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid) AnnotationAssertion( "A carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H23NO4") AnnotationAssertion( "InChI=1S/C15H23NO4/c1-11(2)16-9-13(17)10-20-14-6-3-12(4-7-14)5-8-15(18)19/h3-4,6-7,11,13,16-17H,5,8-10H2,1-2H3,(H,18,19)") AnnotationAssertion( "ILSCWPMGTDPATI-UHFFFAOYSA-N") AnnotationAssertion( "281.34740") AnnotationAssertion( "281.16271") AnnotationAssertion( "CC(C)NCC(O)COc1ccc(CCC(O)=O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81148-15-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5284008") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}propionic acid") AnnotationAssertion( "CHEBI:143310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (prostaglandin F2alpha-CoA(4-)) AnnotationAssertion( "-4") AnnotationAssertion( "C41H64N7O20P3S") AnnotationAssertion( "InChI=1S/C41H68N7O20P3S/c1-4-5-8-11-25(49)14-15-27-26(28(50)20-29(27)51)12-9-6-7-10-13-32(53)72-19-18-43-31(52)16-17-44-39(56)36(55)41(2,3)22-65-71(62,63)68-70(60,61)64-21-30-35(67-69(57,58)59)34(54)40(66-30)48-24-47-33-37(42)45-23-46-38(33)48/h6,9,14-15,23-30,34-36,40,49-51,54-55H,4-5,7-8,10-13,16-22H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-4/b9-6-,15-14+/t25-,26+,27+,28-,29+,30+,34+,35+,36-,40+/m0/s1") AnnotationAssertion( "SQSDFKGORGQPEL-XIAPILJESA-J") AnnotationAssertion( "1099.980") AnnotationAssertion( "1099.31616") AnnotationAssertion( "[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11673457") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "prostaglandin F2alpha-CoA") AnnotationAssertion( "CHEBI:143532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin F2alpha-CoA(4-)") SubClassOf( ) SubClassOf( ) # Class: (anthocyanidin betaine) AnnotationAssertion( "Major species at pH 7.3. The structure is based on the fact that all (except one; see Wikipedia page for anthocyanidin) anthocyanidins have OH groups at positions 3,5,7,4' and can be substituted at positions 3' and 5'") AnnotationAssertion( "-1") AnnotationAssertion( "C15H7O5R2") AnnotationAssertion( "267.214") AnnotationAssertion( "267.02935") AnnotationAssertion( "C1=C(C(=[O+]C2=CC(=CC(=C12)[O-])O)C3=CC(=C(C(=C3)*)O)*)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an anthocyanidin") AnnotationAssertion( "CHEBI:143576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanidin betaine") SubClassOf( ) # Class: (beta-galactosylceramide) AnnotationAssertion( "0") AnnotationAssertion( "C10H17NO8R2") AnnotationAssertion( "279.244") AnnotationAssertion( "279.09542") AnnotationAssertion( "[C@H]([C@@H](*)O)(NC(=O)*)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10748143") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:3921539") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "beta-D-Gal-(1<->1')-Cer") AnnotationAssertion(Annotation( "SUBMITTER") "beta-D-GalCer") AnnotationAssertion(Annotation( "SUBMITTER") "beta-D-galactosyl-N-acyl sphingoid base") AnnotationAssertion(Annotation( "SUBMITTER") "beta-galactocerebroside") AnnotationAssertion( "CHEBI:143593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-galactosylceramide") SubClassOf( ) SubClassOf( ) # Class: (pentanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of five carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:30899-19-5") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:143597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vincristine(2+)) AnnotationAssertion( "A vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C46H58N4O10") AnnotationAssertion( "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1") AnnotationAssertion( "OGWKCGZFUXNPDA-XQKSVPLYSA-P") AnnotationAssertion( "826.987") AnnotationAssertion( "826.41420") AnnotationAssertion( "C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "vincristine") AnnotationAssertion( "CHEBI:143658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vincristine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neopentyl glycol) AnnotationAssertion( "A propane-1,3-diol carrying two methyl groups at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12O2") AnnotationAssertion( "InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3") AnnotationAssertion( "SLCVBVWXLSEKPL-UHFFFAOYSA-N") AnnotationAssertion( "104.149") AnnotationAssertion( "104.08373") AnnotationAssertion( "OCC(CO)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605291") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:126-30-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:126-30-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30918372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31000715") AnnotationAssertion( "Wikipedia:Neopentyl_glycol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethylpropane-1,3-diol") AnnotationAssertion(Annotation( "ChemIDplus") "neopentyl glycol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-dihydroxy-2,2-dimethylpropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2-dimethyl-1,3-propanediol") AnnotationAssertion(Annotation( "ChEBI") "NPG") AnnotationAssertion(Annotation( "ChEBI") "NPG glycol") AnnotationAssertion(Annotation( "ChemIDplus") "neopentanediol") AnnotationAssertion(Annotation( "ChEBI") "neopentylglycol") AnnotationAssertion( "CHEBI:143768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neopentyl glycol") SubClassOf( ) # Class: ((R)-bopindolol) AnnotationAssertion( "A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28N2O3") AnnotationAssertion( "InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3/t18-/m1/s1") AnnotationAssertion( "UUOJIACWOAYWEZ-GOSISDBHSA-N") AnnotationAssertion( "380.488") AnnotationAssertion( "380.20999") AnnotationAssertion( "C12=C(NC(=C1)C)C=CC=C2OC[C@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62697-43-2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-benzoyloxypropane") AnnotationAssertion( "CHEBI:143780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-bopindolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-bopindolol) AnnotationAssertion( "A 1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate that has S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28N2O3") AnnotationAssertion( "InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3/t18-/m0/s1") AnnotationAssertion( "UUOJIACWOAYWEZ-SFHVURJKSA-N") AnnotationAssertion( "380.488") AnnotationAssertion( "380.20999") AnnotationAssertion( "C12=C(NC(=C1)C)C=CC=C2OC[C@@H](OC(C3=CC=CC=C3)=O)CNC(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62697-41-0") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]-2-benzoyloxypropane") AnnotationAssertion( "CHEBI:143781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-bopindolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate) AnnotationAssertion( "A methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28N2O3") AnnotationAssertion( "InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3") AnnotationAssertion( "UUOJIACWOAYWEZ-UHFFFAOYSA-N") AnnotationAssertion( "380.488") AnnotationAssertion( "380.20999") AnnotationAssertion( "C12=C(NC(=C1)C)C=CC=C2OCC(OC(C3=CC=CC=C3)=O)CNC(C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:143782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (C-terminal amino acid residue(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C2H2NO2R") AnnotationAssertion( "72.043") AnnotationAssertion( "72.00855") AnnotationAssertion( "[O-]C(C(N*)*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "C-terminal amino acid residue") AnnotationAssertion(Annotation( "SUBMITTER") "amino acid carboxylate group(1-)") AnnotationAssertion( "CHEBI:143819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-terminal amino acid residue(1-)") SubClassOf( ) # Class: (decane-1,2-diol) AnnotationAssertion( "A glycol that is decane bearing two hydroxy substituents located at positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C10H22O2") AnnotationAssertion( "InChI=1S/C10H22O2/c1-2-3-4-5-6-7-8-10(12)9-11/h10-12H,2-9H2,1H3") AnnotationAssertion( "YSRSBDQINUMTIF-UHFFFAOYSA-N") AnnotationAssertion( "174.284") AnnotationAssertion( "174.16198") AnnotationAssertion( "OC(CCCCCCCC)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1119-86-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1119-86-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21585401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26293170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28712268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29131127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29732495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30531924") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "decane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-decanediol") AnnotationAssertion(Annotation( "ChEBI") "1,2-dihydroxydecane") AnnotationAssertion(Annotation( "ChemIDplus") "decylene glycol") AnnotationAssertion( "CHEBI:143858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "decane-1,2-diol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-chrysanthemol) AnnotationAssertion( "A chrysanthemol in which both chiral centres have R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1") AnnotationAssertion( "HIPIENNKVJCMAP-RKDXNWHRSA-N") AnnotationAssertion( "154.253") AnnotationAssertion( "154.13577") AnnotationAssertion( "C1([C@@H]([C@H]1C=C(C)C)CO)(C)C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25378387") AnnotationAssertion(Annotation( "UniProt") "(R,R)-chrysanthemol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:143898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-chrysanthemol") SubClassOf( ) # Class: ((R,R)-chrysanthemal) AnnotationAssertion( "An aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O") AnnotationAssertion( "InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1") AnnotationAssertion( "NQLKPDBZZUIQGM-RKDXNWHRSA-N") AnnotationAssertion( "152.237") AnnotationAssertion( "152.12012") AnnotationAssertion( "C1([C@@H]([C@H]1C=C(C)C)C=O)(C)C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29122986") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,3R)-chrysanthemal") AnnotationAssertion(Annotation( "UniProt") "(1R,3R)-chrysanthemal") AnnotationAssertion( "CHEBI:143899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-chrysanthemal") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-chrysanthemate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H15O2") AnnotationAssertion( "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1") AnnotationAssertion( "XLOPRKKSAJMMEW-SFYZADRCSA-M") AnnotationAssertion( "167.229") AnnotationAssertion( "167.10775") AnnotationAssertion( "C1([C@@H]([C@H]1C=C(C)C)C([O-])=O)(C)C") AnnotationAssertion( "MetaCyc:CPD-13662") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29122986") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-trans-chrysanthemate") AnnotationAssertion(Annotation( "MetaCyc") "(1R)-trans-chrysanthemate") AnnotationAssertion(Annotation( "UniProt") "(1R,3R)-chrysanthemate") AnnotationAssertion( "CHEBI:143900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-chrysanthemate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide) AnnotationAssertion( "A member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14F4N2O4S") AnnotationAssertion( "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)") AnnotationAssertion( "LKJPYSCBVHEWIU-UHFFFAOYSA-N") AnnotationAssertion( "430.370") AnnotationAssertion( "430.06104") AnnotationAssertion( "C=1(C(=CC=C(C1)NC(C(CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:144093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-bicalutamide) AnnotationAssertion( "A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (S)-enantiomer of bicalutamide.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14F4N2O4S") AnnotationAssertion( "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1") AnnotationAssertion( "LKJPYSCBVHEWIU-QGZVFWFLSA-N") AnnotationAssertion( "430.370") AnnotationAssertion( "430.06104") AnnotationAssertion( "C=1(C(=CC=C(C1)NC([C@@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113299-38-0") AnnotationAssertion( "PDBeChem:0U9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15509184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23288837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23527766") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-bicalutamide") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-Casodex") AnnotationAssertion( "CHEBI:144094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-bicalutamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron(III) citrate) AnnotationAssertion( "An iron chelate resulting from the combination of iron(3+) and citrate(3-).") AnnotationAssertion( "0") AnnotationAssertion( "C6H5FeO7") AnnotationAssertion( "InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3") AnnotationAssertion( "NPFOYSMITVOQOS-UHFFFAOYSA-K") AnnotationAssertion( "244.944") AnnotationAssertion( "244.93846") AnnotationAssertion( "C12(CC(O[Fe](OC(C1)=O)OC2=O)=O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3522-50-7") AnnotationAssertion( "FooDB:FDB013680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11872840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19557539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19809738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21561126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22272265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23075669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23147696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25060056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31134521") AnnotationAssertion( "Wikipedia:Iron(III)_citrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2-hydroxypropane-1,2,3-tricarboxylato(3-)-kappa(3)O(1),O(2),O(3)]iron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion(Annotation( "SUBMITTER") "iron(III) citrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Auryxia") AnnotationAssertion(Annotation( "ChEBI") "Fe(3+)-citrate") AnnotationAssertion(Annotation( "ChemIDplus") "KRX-0502") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zerenex") AnnotationAssertion(Annotation( "ChemIDplus") "ferric citrate") AnnotationAssertion(Annotation( "ChEBI") "ferric citrate anhydrous") AnnotationAssertion( "CHEBI:144421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(III) citrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-(diethylamino)but-2-yn-1-ol) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexyl(hydroxy)phenylacetic acid with the hydroxy group of 4-(diethylamino)but-2-yn-1-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31NO3") AnnotationAssertion( "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3") AnnotationAssertion( "XIQVNETUBQGFHX-UHFFFAOYSA-N") AnnotationAssertion( "357.494") AnnotationAssertion( "357.23039") AnnotationAssertion( "C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(diethylamino)but-2-yn-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-cyclohexyl-alpha-hydroxybenzeneacetic acid 4-(diethylamino)-2-butynyl ester") AnnotationAssertion( "CHEBI:144551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-(diethylamino)but-2-yn-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-oxybutynin) AnnotationAssertion( "A 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31NO3") AnnotationAssertion( "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m0/s1") AnnotationAssertion( "XIQVNETUBQGFHX-QFIPXVFZSA-N") AnnotationAssertion( "357.494") AnnotationAssertion( "357.23039") AnnotationAssertion( "C1(CCCCC1)[C@@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O") AnnotationAssertion(Annotation( "Wikipedia") "CAS:119618-21-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17473442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24036364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25215879") AnnotationAssertion( "Patent:EP1286591") AnnotationAssertion( "Patent:US6123961") AnnotationAssertion( "Patent:WO0193683") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(diethylamino)but-2-yn-1-yl (2R)-cyclohexyl(hydroxy)phenylacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:144552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-oxybutynin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (a tetracycline zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C21H17N2O7R5") AnnotationAssertion( "409.370") AnnotationAssertion( "409.10358") AnnotationAssertion( "C12=C(C=C(C(=C1C(C=3[C@]([C@@H]([C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3O)=O)C(N)=O)[NH+](C)C)[H])*)(C2(*)*)[H])=O)O)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a tetracycline") AnnotationAssertion( "CHEBI:144644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "a tetracycline zwitterion") SubClassOf( ) # Class: (N-(ultra-long-chain-acyl)-sphingoid base) AnnotationAssertion( "A ceramide where the acyl chain chain length is greater than C27 and the sphingoid base is undefined") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO3R2") AnnotationAssertion( "117.103") AnnotationAssertion( "117.04259") AnnotationAssertion( "OC[C@@H]([C@@H](*)O)NC(=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-(ultra-long-chain-acyl)-sphingoid base") AnnotationAssertion(Annotation( "SUBMITTER") "ultra-long-chain acyl ceramide") AnnotationAssertion( "CHEBI:144713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(ultra-long-chain-acyl)-sphingoid base") SubClassOf( ) SubClassOf( ) # Class: (omega-hydroxy-ultra-long chain fatty acylceramide) AnnotationAssertion( "A ceramide with no defined sphingoid base and an N-omega-hydroxyacyl chain length greater than C27") AnnotationAssertion( "0") AnnotationAssertion( "C5H10NO4R2") AnnotationAssertion( "148.137") AnnotationAssertion( "148.06098") AnnotationAssertion( "*[C@@H](O)[C@@H](NC(*CO)=O)CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28248318") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-(omega-hydroxy-ultra-long chain fatty acyl)-sphingoid base") AnnotationAssertion( "CHEBI:144784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-hydroxy-ultra-long chain fatty acylceramide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (omega-linoleoyloxy-O-ultra-long chain acylceramide) AnnotationAssertion( "A ceramide with no defined sphingoid base and a linoleoyl group esterified to a N-omega-hydroxyacyl chain length greater than C27") AnnotationAssertion( "0") AnnotationAssertion( "C23H40NO5R2") AnnotationAssertion( "410.568") AnnotationAssertion( "410.29065") AnnotationAssertion( "*[C@@H](O)[C@@H](NC(*COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)=O)CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28248318") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-[omega-(9Z,12Z-octadecadienoyloxy)-O-ultra-long chain fatty acyl]-sphingoid base") AnnotationAssertion( "CHEBI:144785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-linoleoyloxy-O-ultra-long chain acylceramide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingosine-1-phosphate receptor antagonist) AnnotationAssertion( "An antagonist that binds to and blocks sphingosine 1-phosphate receptors, a class of G protein-coupled receptors that are targets of the lipid signalling molecule sphingosine-1-phosphate (S1P).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EDG receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "S1P receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "S1P receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "SIP antagonist") AnnotationAssertion(Annotation( "ChEBI") "SIP antagonists") AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "sphingosine-1-phosphate receptor antagonists") AnnotationAssertion( "CHEBI:144987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine-1-phosphate receptor antagonist") SubClassOf( ) # Class: (sphingosine-1-phosphate receptor 1 antagonist) AnnotationAssertion( "Any sphingosine-1-phosphate receptor (S1PR) antagonist that acts as an antagonist for the subtype 1 receptors (S1PR1).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20823564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21798372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26291341") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S1PR1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "S1PR1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "sphingosine-1-phosphate receptor 1 antagonists") AnnotationAssertion( "CHEBI:144998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine-1-phosphate receptor 1 antagonist") SubClassOf( ) # Class: (steviol(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H29O3") AnnotationAssertion( "InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1") AnnotationAssertion( "QFVOYBUQQBFCRH-VQSWZGCSSA-M") AnnotationAssertion( "317.450") AnnotationAssertion( "317.21222") AnnotationAssertion( "[O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O") AnnotationAssertion( "MetaCyc:CPD-14501") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15610349") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:31324778") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "steviol") AnnotationAssertion( "CHEBI:145011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steviol(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rebaudioside A) AnnotationAssertion( "A rebaudioside that is rubusoside in which the hydroxy groups at positions 3 and 4 of the beta-D-glucopyranosyloxy group at the 13alpha position have both been converted to the corresponding beta-D-glucopyranoside.") AnnotationAssertion( "0") AnnotationAssertion( "C44H70O23") AnnotationAssertion( "InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1") AnnotationAssertion( "HELXLJCILKEWJH-NCGAPWICSA-N") AnnotationAssertion( "967.021") AnnotationAssertion( "966.43079") AnnotationAssertion( "[C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606339833") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58543-16-1") AnnotationAssertion( "FooDB:FDB013543") AnnotationAssertion( "HMDB:HMDB0034950") AnnotationAssertion( "KNApSAcK:C00023175") AnnotationAssertion( "MetaCyc:CPD-14506") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15610349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25353385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26776281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27352150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27638403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28218969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29262312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29355553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29433626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29461634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29655729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30291959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30666114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30883860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31030274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31159256") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:31324778") AnnotationAssertion( "Wikipedia:Rebaudioside_A") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-(13alpha-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "rebaudioside A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "13-[(2-O-beta-D-glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-oic acid beta-D-glucopyranosyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "19-O-beta-glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviol") AnnotationAssertion(Annotation( "ChemIDplus") "Reb A") AnnotationAssertion(Annotation( "ChemIDplus") "Reb-A") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Stevia") AnnotationAssertion(Annotation( "ChemIDplus") "Sweetener 4G-S") AnnotationAssertion(Annotation( "ChemIDplus") "rebaudioside-A") AnnotationAssertion( "CHEBI:145012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rebaudioside A") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rubusoside) AnnotationAssertion( "A steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus.") AnnotationAssertion( "0") AnnotationAssertion( "C32H50O13") AnnotationAssertion( "InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1") AnnotationAssertion( "YWPVROCHNBYFTP-OSHKXICASA-N") AnnotationAssertion( "642.739") AnnotationAssertion( "642.32514") AnnotationAssertion( "O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O") AnnotationAssertion( "MetaCyc:CPD-14505") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15610349") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-[13alpha-(beta-D-glucopyranosyloxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl]-beta-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "rubusoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rubusoside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rebaudioside) AnnotationAssertion( "Any of the steviol glycosides found in the leaves of the stevia plant, Stevia rebaudiana. They are typically more than 100 times sweeter than sucrose.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21464800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21489412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21527882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21798525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24361573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24758242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26924787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27119206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27428112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27979591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28762654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30769819") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rebaudiosides") AnnotationAssertion( "CHEBI:145023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rebaudioside") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steviol) AnnotationAssertion( "An ent-kaurane diterpenoid that is 5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid in which the hydrogen at position 13 has been replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O3") AnnotationAssertion( "InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m0/s1") AnnotationAssertion( "QFVOYBUQQBFCRH-VQSWZGCSSA-N") AnnotationAssertion( "318.457") AnnotationAssertion( "318.21949") AnnotationAssertion( "O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605891739") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:471-80-7") AnnotationAssertion( "FooDB:FDB015642") AnnotationAssertion( "HMDB:HMDB0036706") AnnotationAssertion( "KEGG:C20212") AnnotationAssertion( "KNApSAcK:C00034695") AnnotationAssertion( "MetaCyc:CPD-14501") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15610349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28903608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29064007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29892740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29899860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31182573") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:31324778") AnnotationAssertion( "Wikipedia:Steviol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "13alpha-hydroxy-5beta,8alpha,9beta,10alpha-kaur-16-en-18-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-steviol") AnnotationAssertion(Annotation( "ChemIDplus") "(14-alpha)-13-hydroxykaur-16-en-18-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxydehydrostevic acid") AnnotationAssertion( "CHEBI:145024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steviol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steviol glycoside) AnnotationAssertion( "A diterpene glycoside derived from steviol by formal esterification of the carboxy group with glucose (or a glucose derivative) and glycosylation of the tertiary hydroxy group with combinations of glucose and rhamnose to give the corresponding glycosides.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29537255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29863335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30466787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30506508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30897351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31063378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31195254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31295559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31438580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31491712") AnnotationAssertion( "Wikipedia:Steviol_glycoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steviol glycosides") AnnotationAssertion( "CHEBI:145027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steviol glycoside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyunsaturated fatty ester) AnnotationAssertion( "Any fatty acid ester resulting from the formal esterification of the carboxy group of a polyunsaturated fatty acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyunsaturated fatty acid ester") AnnotationAssertion(Annotation( "ChEBI") "polyunsaturated fatty acid esters") AnnotationAssertion(Annotation( "ChEBI") "polyunsaturated fatty esters") AnnotationAssertion( "CHEBI:145039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyunsaturated fatty ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adipiodone(2-)) AnnotationAssertion( "A dicarboxylic acid anion that is the conjugate base of adipiodone arising from deprotonation of the two carboxy groups; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H12I6N2O6") AnnotationAssertion( "InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2") AnnotationAssertion( "FFINMCNLQNTKLU-UHFFFAOYSA-L") AnnotationAssertion( "1137.752") AnnotationAssertion( "1137.49745") AnnotationAssertion( "C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adipiodone dianion") AnnotationAssertion(Annotation( "ChEBI") "iodipamide(2-)") AnnotationAssertion( "CHEBI:145091") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adipiodone(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (epoxy steroid) AnnotationAssertion( "Any steroid whose structure includes an epoxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "epoxy steroids") AnnotationAssertion(Annotation( "ChEBI") "epoxy-steroid") AnnotationAssertion(Annotation( "ChEBI") "epoxy-steroids") AnnotationAssertion( "CHEBI:145217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epoxy steroid") SubClassOf( ) SubClassOf( ) # Class: (cellulose acetate) AnnotationAssertion( "A glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses.") AnnotationAssertion( "0") AnnotationAssertion( "(C10H14O7)n.H2O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606466136") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-35-7") AnnotationAssertion( "FooDB:FDB001183") AnnotationAssertion( "KEGG:D03435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30092983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30268629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30426408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30732745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:655407") AnnotationAssertion( "Wikipedia:Cellulose_acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Acetose") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Allogel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ampacet") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Celanese acetate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cellidor") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cellomold") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cellon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Clearsite") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Duoflux") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Fibestos") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Kabroloid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Kodapak") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Lumarith") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nixon C/A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Plastacele") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Stripmix") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Strux") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Systolite") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tenite I") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Tulox") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Zylonite") AnnotationAssertion(Annotation( "ChemIDplus") "acetate cotton") AnnotationAssertion(Annotation( "ChemIDplus") "acetate ester of cellulose") AnnotationAssertion(Annotation( "ChemIDplus") "acetylcellulose") AnnotationAssertion( "CHEBI:145232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cellulose acetate") SubClassOf( ) SubClassOf( ) # Class: (binimetinib) AnnotationAssertion( "A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib.") AnnotationAssertion( "0") AnnotationAssertion( "C17H15BrF2N4O3") AnnotationAssertion( "InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)") AnnotationAssertion( "ACWZRVQXLIRSDF-UHFFFAOYSA-N") AnnotationAssertion( "441.233") AnnotationAssertion( "440.02956") AnnotationAssertion( "BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:606143-89-9") AnnotationAssertion( "DrugBank:DB11967") AnnotationAssertion( "KEGG:D10604") AnnotationAssertion( "LINCS:LSM-45640") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6012544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23414587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27071922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28152546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28412197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28587477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28851243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29785570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29946554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30117021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30635233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30648436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30652516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30956763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31050693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31129802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31213500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31312030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31395751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31436845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31437754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31631932") AnnotationAssertion( "Wikipedia:Binimetinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(4-bromo-2-fluoroanilino)-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide") AnnotationAssertion(Annotation( "ChEBI") "5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "ARRY 162") AnnotationAssertion(Annotation( "ChemIDplus") "ARRY 438162") AnnotationAssertion(Annotation( "DrugBank") "ARRY-162") AnnotationAssertion(Annotation( "DrugBank") "ARRY-438162") AnnotationAssertion(Annotation( "DrugBank") "MEK-162") AnnotationAssertion(Annotation( "DrugBank") "MEK162") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mektovi") AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethoxy)-4-fluoro-5-(2-fluoro-4-bromophenylamino)-1-methyl-1H-benzoimidazole-6-carboxamide") AnnotationAssertion(Annotation( "DrugBank") "NVP-MEK162") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "binimetinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "binimetinibum") AnnotationAssertion( "CHEBI:145371") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "binimetinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gilteritinib) AnnotationAssertion( "A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation.") AnnotationAssertion( "0") AnnotationAssertion( "C29H44N8O3") AnnotationAssertion( "InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)") AnnotationAssertion( "GYQYAJJFPNQOOW-UHFFFAOYSA-N") AnnotationAssertion( "552.724") AnnotationAssertion( "552.35364") AnnotationAssertion( "CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1254053-43-4") AnnotationAssertion( "DrugBank:DB12141") AnnotationAssertion( "KEGG:D10709") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6817455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26279055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27908881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28516360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28645776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29498296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30039554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30514344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30721452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30936061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31069015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31122910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31203997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31320594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31454267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31469903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31528345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31665578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31692922") AnnotationAssertion( "Wikipedia:Gilteritinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-(tetrahydro-2H-pyran-4-ylamino)pyrazine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-ethyl-3-((3-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)amino)-5-((tetrahydro-2H-pyran-4-yl)amino)-2-pyrazinecarboxamide") AnnotationAssertion(Annotation( "IUPAC") "6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}-5-[(oxan-4-yl)amino]pyrazine-2-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "ASP 2215") AnnotationAssertion(Annotation( "DrugBank") "ASP-2215") AnnotationAssertion(Annotation( "DrugBank") "ASP2215") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Xospata") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gilteritinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gilteritinibum") AnnotationAssertion( "CHEBI:145372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gilteritinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pexidartinib) AnnotationAssertion( "A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT).") AnnotationAssertion( "0") AnnotationAssertion( "C20H15ClF3N5") AnnotationAssertion( "InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)") AnnotationAssertion( "JGWRKYUXBBNENE-UHFFFAOYSA-N") AnnotationAssertion( "417.820") AnnotationAssertion( "417.09681") AnnotationAssertion( "C1=C(C=C2C(=N1)NC=C2CC3=CN=C(C=C3)NCC4=CC=C(N=C4)C(F)(F)F)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1029044-16-3") AnnotationAssertion( "DrugBank:DB12978") AnnotationAssertion( "KEGG:D11270") AnnotationAssertion( "PDBeChem:P31") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6012252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26222558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30002809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30628737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30825104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30926949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31167689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31213500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31229240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31240240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31258629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31602563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31696640") AnnotationAssertion( "Wikipedia:Pexidartinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "CML-261") AnnotationAssertion(Annotation( "DrugBank") "PLX-3397") AnnotationAssertion(Annotation( "DrugBank") "PLX3397") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Turalio") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pexidartinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pexidartinibum") AnnotationAssertion( "CHEBI:145373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pexidartinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enasidenib) AnnotationAssertion( "A 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML).") AnnotationAssertion( "0") AnnotationAssertion( "C19H17F6N7O") AnnotationAssertion( "InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)") AnnotationAssertion( "DYLUUSLLRIQKOE-UHFFFAOYSA-N") AnnotationAssertion( "473.383") AnnotationAssertion( "473.13988") AnnotationAssertion( "C1(=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1446502-11-9") AnnotationAssertion( "DrugBank:DB13874") AnnotationAssertion( "KEGG:D10901") AnnotationAssertion( "PDBeChem:69Q") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28193778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28280273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28461409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28659444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28818952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28879540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29320949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29742078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29770715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29803908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30013764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30069631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30360730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30386625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30663096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30719396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30858735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30967620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31118877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31454277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31564968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31652462") AnnotationAssertion( "Wikipedia:Enasidenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "AG 221") AnnotationAssertion(Annotation( "DrugBank") "AG-221") AnnotationAssertion(Annotation( "ChemIDplus") "CC-90007") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Idhifa") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "enasidenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "enasidenibum") AnnotationAssertion( "CHEBI:145374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enasidenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of any isocitrate dehydrogenase (EC 1.1.1.42).") AnnotationAssertion( "Wikipedia:Isocitrate_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.42 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.42 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDP1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDP1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDP2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDP2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDP3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDP3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP isocitric dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP isocitric dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-ICDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-ICDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-IDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-IDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-linked isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP(+)-linked isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP-dependent isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP-dependent isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP-dependent isocitric dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP-dependent isocitric dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP-linked isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP-linked isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP-specific isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP-specific isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dual-cofactor-specific isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dual-cofactor-specific isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isocitrate (NADP) dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isocitrate (NADP) dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isocitrate (nicotinamide adenine dinucleotide phosphate) dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isocitrate (nicotinamide adenine dinucleotide phosphate) dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase (NADP(+)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase (NADP(+)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase (NADP-dependent) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase (NADP-dependent) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isocitrate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxalosuccinate decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxalosuccinate decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxalsuccinic decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxalsuccinic decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triphosphopyridine nucleotide-linked isocitrate dehydrogenase-oxalosuccinate carboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triphosphopyridine nucleotide-linked isocitrate dehydrogenase-oxalosuccinate carboxylase inhibitors") AnnotationAssertion( "CHEBI:145410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor") SubClassOf( ) # Class: (glasdegib) AnnotationAssertion( "A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a (2R,4S)-4-{[(4-cyanophenyl)carbamoyl]amino}-1-methylpiperidin-2-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It is used in combination with low-dose cytarabine, for the treatment of newly-diagnosed acute myeloid leukemia (AML) in adult patients (aged >= 75 years), or who have medical conditions that prevent the use of standard chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22N6O") AnnotationAssertion( "InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1") AnnotationAssertion( "SFNSLLSYNZWZQG-VQIMIIECSA-N") AnnotationAssertion( "374.448") AnnotationAssertion( "374.18551") AnnotationAssertion( "N([C@H]1C[C@@H](N(CC1)C)C=2NC=3C(N2)=CC=CC3)C(=O)NC=4C=CC(=CC4)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1095173-27-5") AnnotationAssertion( "DrugBank:DB11978") AnnotationAssertion( "KEGG:D10636") AnnotationAssertion( "LINCS:LSM-45612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24900436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24944041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25388167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26688487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27486815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27866461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28556364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29086063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29463550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29488303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30074259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30536154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30555165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30666593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30849661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30977980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31030089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31064779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31432695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31516032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31584572") AnnotationAssertion( "Wikipedia:Glasdegib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Daurismo") AnnotationAssertion(Annotation( "IUPAC") "N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-N'-(4-cyanophenyl)urea") AnnotationAssertion(Annotation( "DrugBank") "PF-04449913") AnnotationAssertion(Annotation( "DrugBank") "PF-4449913") AnnotationAssertion(Annotation( "ChEBI") "PF-913") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glasdegib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glasdegibum") AnnotationAssertion( "CHEBI:145428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glasdegib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ivosidenib) AnnotationAssertion( "A tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation.") AnnotationAssertion( "0") AnnotationAssertion( "C28H22ClF3N6O3") AnnotationAssertion( "InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1") AnnotationAssertion( "WIJZXSAJMHAVGX-DHLKQENFSA-N") AnnotationAssertion( "582.970") AnnotationAssertion( "582.13940") AnnotationAssertion( "C=1(C=NC=C(C1)F)N([C@H](C(NC2CC(C2)(F)F)=O)C3=C(C=CC=C3)Cl)C([C@@]4(CCC(N4C5=NC=CC(=C5)C#N)=O)[H])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1448347-49-6") AnnotationAssertion( "DrugBank:DB14568") AnnotationAssertion( "KEGG:D11090") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6217633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27245312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29670690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29860938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29925981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29934313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30093505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30209701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30222290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30231226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30260154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30260155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30610623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30692099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30758648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30822797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31011758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31028664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31300360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31382862") AnnotationAssertion( "Wikipedia:Ivosidenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide") AnnotationAssertion(Annotation( "DrugBank") "AG-120") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tibsovo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ivosidenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ivosidenibum") AnnotationAssertion( "CHEBI:145430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ivosidenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C-X-C chemokine receptor type 4 antagonist) AnnotationAssertion( "An antogonist that blocks C-X-C chemokine receptor type 4 (CXCR-4).") AnnotationAssertion( "Wikipedia:CXCR4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-X-C chemokine receptor type 4 antagonists") AnnotationAssertion(Annotation( "ChEBI") "C-X-C motif chemokine receptor 4 antagonist") AnnotationAssertion(Annotation( "ChEBI") "C-X-C motif chemokine receptor 4 antagonists") AnnotationAssertion(Annotation( "ChEBI") "CD184 antagonist") AnnotationAssertion(Annotation( "ChEBI") "CD184 antagonists") AnnotationAssertion(Annotation( "ChEBI") "CXCR-4 antagonist") AnnotationAssertion(Annotation( "ChEBI") "CXCR-4 antagonists") AnnotationAssertion(Annotation( "ChEBI") "CXCR4 antagonist") AnnotationAssertion(Annotation( "ChEBI") "CXCR4 antagonists") AnnotationAssertion(Annotation( "ChEBI") "chemokine (C-X-C motif) receptor 4 antagonist") AnnotationAssertion(Annotation( "ChEBI") "chemokine (C-X-C motif) receptor 4 antagonists") AnnotationAssertion(Annotation( "ChEBI") "fusin antagonist") AnnotationAssertion(Annotation( "ChEBI") "fusin antagonists") AnnotationAssertion( "CHEBI:145438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-X-C chemokine receptor type 4 antagonist") SubClassOf( ) # Class: (donepezil (1+)) AnnotationAssertion( "A piperidinium ion resulting from the protonation of amino group of donepezil.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H30NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1") AnnotationAssertion( "ADEBPBSSDYVVLD-UHFFFAOYSA-O") AnnotationAssertion( "380.507") AnnotationAssertion( "380.22202") AnnotationAssertion( "C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "donepezil (1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one) AnnotationAssertion( "A member of the class of indanones that is 5,6-dimethoxyindan-1-one which is substituted at position 2 by an (N-benzylpiperidin-4-yl)methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3") AnnotationAssertion( "ADEBPBSSDYVVLD-UHFFFAOYSA-N") AnnotationAssertion( "379.500") AnnotationAssertion( "379.21474") AnnotationAssertion( "C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-donepezil(1+)) AnnotationAssertion( "A piperidinium ion resulting from the protonation of the amino group of (R)-donepezil.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H30NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/p+1/t20-/m1/s1") AnnotationAssertion( "ADEBPBSSDYVVLD-HXUWFJFHSA-O") AnnotationAssertion( "380.507") AnnotationAssertion( "380.22202") AnnotationAssertion( "C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-donepezil(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-donepezil(1+)) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-donepezil(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (motixafortide) AnnotationAssertion( "A heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019.") AnnotationAssertion( "0") AnnotationAssertion( "C97H144FN33O19S2") AnnotationAssertion( "InChI=1S/C97H144FN33O19S2/c98-60-33-31-58(32-34-60)78(135)119-65(19-8-42-113-93(104)105)79(136)121-68(21-10-44-115-95(108)109)83(140)126-73(51-56-25-30-57-14-1-2-15-59(57)48-56)87(144)130-75-53-152-151-52-74(88(145)118-63(77(101)134)18-7-41-112-92(102)103)129-84(141)69(23-12-46-117-97(111)150)122-81(138)66(20-9-43-114-94(106)107)124-86(143)72(50-55-28-37-62(133)38-29-55)128-90(147)76-24-13-47-131(76)91(148)70(17-4-6-40-100)125-82(139)64(16-3-5-39-99)120-80(137)67(22-11-45-116-96(110)149)123-85(142)71(127-89(75)146)49-54-26-35-61(132)36-27-54/h1-2,14-15,25-38,48,63-76,132-133H,3-13,16-24,39-47,49-53,99-100H2,(H2,101,134)(H,118,145)(H,119,135)(H,120,137)(H,121,136)(H,122,138)(H,123,142)(H,124,143)(H,125,139)(H,126,140)(H,127,146)(H,128,147)(H,129,141)(H,130,144)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,149)(H3,111,117,150)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1") AnnotationAssertion( "JJVZSYKFCOBILL-KZGZZEQFSA-N") AnnotationAssertion( "2159.550") AnnotationAssertion( "2158.07417") AnnotationAssertion( "[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:664334-36-5") AnnotationAssertion( "DrugBank:DB14939") AnnotationAssertion( "KEGG:D12281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12935890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15207725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17525235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19322207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19584281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21138752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22925564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22992418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23637121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23906028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24246358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24502926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28280274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28835380") AnnotationAssertion( "Wikipedia:Motixafortide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-26,29-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-17-{[(2S)-2-{[(2S)-5-carbamimidamido-2-{[(2S)-5-carbamimidamido-2-(4-fluorobenzamido)pentanoyl]amino}pentanoyl]amino}-3-(naphthalen-2-yl)propanoyl]amino}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis(4-hydroxybenzyl)-1,4,7,10,18,21,24,27,30-nonaoxotriacontahydro-1H,16H-pyrrolo[2,1-p][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontine-12-carboxamide (non-preferred name)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4F-benzoyl-TN14003") AnnotationAssertion(Annotation( "ChemIDplus") "BKT 140") AnnotationAssertion(Annotation( "ChEBI") "BKT-140") AnnotationAssertion(Annotation( "ChEBI") "BKT140") AnnotationAssertion(Annotation( "ChEBI") "BL 8040") AnnotationAssertion(Annotation( "ChemIDplus") "BL-8040") AnnotationAssertion(Annotation( "ChEBI") "BL8040") AnnotationAssertion(Annotation( "ChemIDplus") "TF 14016") AnnotationAssertion(Annotation( "ChEBI") "TF-14016") AnnotationAssertion(Annotation( "ChEBI") "TF14016") AnnotationAssertion(Annotation( "ChEBI") "TN-14003") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortidum") AnnotationAssertion( "CHEBI:145536") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "motixafortide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macrolide lactam) AnnotationAssertion( "A macrolide in which the macrocyclic lactone ring includes an amide group.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11678663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12227772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15248618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17378533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31226284") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "macrolide lactams") AnnotationAssertion( "CHEBI:145565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrolide lactam") SubClassOf( ) SubClassOf( ) # Class: (dibunate) AnnotationAssertion( "A naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H23O3S") AnnotationAssertion( "InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)/p-1") AnnotationAssertion( "WBEBQCINXJDZCX-UHFFFAOYSA-M") AnnotationAssertion( "319.440") AnnotationAssertion( "319.13734") AnnotationAssertion( "C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14992-58-6") AnnotationAssertion( "DrugBank:DB13796") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:860") AnnotationAssertion( "Wikipedia:Dibunate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-di-tert-butylnaphthalene-1-sulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonate") AnnotationAssertion(Annotation( "WHO_MedNet") "acide dibunique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dibunas") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dibunate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dibunato") AnnotationAssertion(Annotation( "ChEBI") "dibunic acid(1-)") AnnotationAssertion( "CHEBI:145567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibunate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetryzoline(1+)) AnnotationAssertion( "An imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline.") AnnotationAssertion( "+1") AnnotationAssertion( "C13H17N2") AnnotationAssertion( "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1") AnnotationAssertion( "BYJAVTDNIXVSPW-UHFFFAOYSA-O") AnnotationAssertion( "201.292") AnnotationAssertion( "201.13862") AnnotationAssertion( "C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetryzoline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (normethylfondaparinux) AnnotationAssertion( "A heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux.") AnnotationAssertion( "0") AnnotationAssertion( "C30H51N3O49S8") AnnotationAssertion( "InChI=1S/C30H51N3O49S8/c34-10-4(1-69-86(54,55)56)73-27(8(11(10)35)32-84(48,49)50)77-19-13(37)14(38)29(79-22(19)24(40)41)76-17-6(3-71-88(60,61)62)74-28(9(33-85(51,52)53)18(17)81-89(63,64)65)78-20-15(39)21(82-90(66,67)68)30(80-23(20)25(42)43)75-16-5(2-70-87(57,58)59)72-26(44)7(12(16)36)31-83(45,46)47/h4-23,26-39,44H,1-3H2,(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19+,20+,21-,22+,23-,26+,27-,28-,29-,30-/m1/s1") AnnotationAssertion( "QORVASNHDCXGRB-VTDSAVNTSA-N") AnnotationAssertion( "1494.190") AnnotationAssertion( "1492.93568") AnnotationAssertion( "N(S(O)(=O)=O)[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)COS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]5COS(O)(=O)=O)O)COS(O)(=O)=O") AnnotationAssertion( "GlyGen:G27775IZ") AnnotationAssertion( "GlyTouCan:G27775IZ") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "GlcNS6S(a1-4)GlcA(b1-4)GlcNS3S6S(a1-4)IdoA2S(a1-4)a-GlcNS6S") AnnotationAssertion(Annotation( "SUBMITTER") "WURCS=2.0/4,5,4/[a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_3*OSO/3=O/3=O_6*OSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-1/a4-b1_b4-c1_c4-d1_d4-e1") AnnotationAssertion( "CHEBI:145599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "normethylfondaparinux") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amezinium) AnnotationAssertion( "A pyridazinium ion that is pyridazin-1-ium which is substituted by a phenyl, amino and methoxy groups at positions 1, 4 and 6, respectively.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H12N3O") AnnotationAssertion( "InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1") AnnotationAssertion( "VXROHTDSRBRJLN-UHFFFAOYSA-O") AnnotationAssertion( "202.236") AnnotationAssertion( "202.09749") AnnotationAssertion( "O(C=1[N+](=NC=C(C1)N)C2=CC=CC=C2)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4141517") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41658-78-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10481962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11145175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11433766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11451005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11876436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12746100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2564830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2863856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6419132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7030355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8740147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9203481") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-6-methoxy-1-phenylpyridazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-6-methoxy-1-phenyl-pyridazinium") AnnotationAssertion(Annotation( "ChEBI") "amezinium(1+)") AnnotationAssertion( "CHEBI:145698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amezinium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridazinium ion) AnnotationAssertion( "An organic cation resulting from the protonation of one of the nitrogens of pyridazine or its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridazinium ions") AnnotationAssertion( "CHEBI:145699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridazinium ion") SubClassOf( ) # Class: (butylscopolamine) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (2R,4S,5S,7s)-9-butyl-7-hydroxy-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H30NO4") AnnotationAssertion( "InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1") AnnotationAssertion( "YBCNXCRZPWQOBR-WVHCHWADSA-N") AnnotationAssertion( "360.473") AnnotationAssertion( "360.21693") AnnotationAssertion( "[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7182-53-8") AnnotationAssertion( "DrugBank:DB09300") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11189901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15586641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17039447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18049092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19468628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22925156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23869107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27033592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27557455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30076627") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,4S,5S,7s)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-butylscopolamine") AnnotationAssertion(Annotation( "DrugBank") "N-butylscopolammonium") AnnotationAssertion(Annotation( "DrugBank") "N-butylscopolammonium cation") AnnotationAssertion(Annotation( "DrugBank") "N-butylscopolammonium ion") AnnotationAssertion(Annotation( "DrugBank") "butilescopolamina") AnnotationAssertion(Annotation( "DrugCentral") "butylscopolammonium") AnnotationAssertion( "CHEBI:145701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butylscopolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trifluoroacetamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluoroacetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mupirocin(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C26H43O9") AnnotationAssertion( "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1") AnnotationAssertion( "MINDHVHHQZYEEK-HBBNESRFSA-M") AnnotationAssertion( "499.622") AnnotationAssertion( "499.29126") AnnotationAssertion( "[C@H]1([C@@H]([C@H](CO[C@H]1C\\C(=C\\C(OCCCCCCCCC([O-])=O)=O)\\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:145790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mupirocin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trospium) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H30NO3") AnnotationAssertion( "InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+") AnnotationAssertion( "OYYDSUSKLWTMMQ-JKHIJQBDSA-N") AnnotationAssertion( "392.518") AnnotationAssertion( "392.22202") AnnotationAssertion( "[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:47608-32-2") AnnotationAssertion( "DrugBank:DB00209") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2776") AnnotationAssertion( "HMDB:HMDB0014354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21212936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26186951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28247723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30656943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30697533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31602966") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1alpha,3beta,5alpha)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium]") AnnotationAssertion(Annotation( "ChemIDplus") "tropsium cation") AnnotationAssertion(Annotation( "ChEBI") "tropsium ion") AnnotationAssertion( "CHEBI:145791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trospium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (digoxin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of digoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C41H63O14") AnnotationAssertion( "InChI=1S/C41H63O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,18-21,23-31,33-38,42-45,47-48H,6-11,13-17H2,1-5H3/q-1/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1") AnnotationAssertion( "MOAVUYWYFFCBNM-PUGKRICDSA-N") AnnotationAssertion( "779.942") AnnotationAssertion( "779.42233") AnnotationAssertion( "O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31994361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32272101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32464466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32488807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32546555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32603789") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "12beta,14-dihydroxy-17beta-(5-oxo-2,5-dihydrofuran-2-id-3-yl)-5beta,14beta-androstan-3beta-yl 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "digoxin") AnnotationAssertion(Annotation( "ChEBI") "digoxin anion") AnnotationAssertion( "CHEBI:145795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "digoxin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (digitoxin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C41H63O13") AnnotationAssertion( "InChI=1S/C41H63O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,19-22,24-31,33-38,42-44,46-47H,6-13,15-18H2,1-5H3/q-1/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1") AnnotationAssertion( "YQICPRLGRXWDHI-XUDUSOBPSA-N") AnnotationAssertion( "763.943") AnnotationAssertion( "763.42742") AnnotationAssertion( "C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "digitoxin") AnnotationAssertion(Annotation( "ChEBI") "digitoxin anion") AnnotationAssertion( "CHEBI:145796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "digitoxin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ouabain(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of ouabain resulting from the deprotonation of the furanone moiety; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C29H43O12") AnnotationAssertion( "InChI=1S/C29H43O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,11,13,15-19,21-25,30-32,34-38H,3-6,8-10,12H2,1-2H3/q-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1") AnnotationAssertion( "MPLJNVZJPLASQC-HBYQJFLCSA-N") AnnotationAssertion( "583.652") AnnotationAssertion( "583.27600") AnnotationAssertion( "O1[C@H]([C@@H]([C@H]([C@H]([C@@H]1O[C@H]2C[C@H]([C@]3([C@@](C2)(CC[C@]4([C@]5(CC[C@@H]([C@]5(C[C@H]([C@]34[H])O)C)C=6[CH-]OC(C6)=O)O)[H])O)CO)O)O)O)O)C") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31075189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31087249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31170971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32326025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32368275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32488807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32651756") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1beta,5,11alpha,14,19-pentahydroxy-17beta-(5-oxo-2,5-dihydrofuran-2-id-3-yl)-5beta,14beta-androstan-3beta-yl 6-deoxy-alpha-L-mannopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "ouabain") AnnotationAssertion(Annotation( "ChEBI") "ouabain anion") AnnotationAssertion( "CHEBI:145798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ouabain(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-2-methylbutanoate) AnnotationAssertion( "A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1") AnnotationAssertion( "WLAMNBDJUVNPJU-BYPYZUCNSA-M") AnnotationAssertion( "101.126") AnnotationAssertion( "101.06080") AnnotationAssertion( "[O-]C([C@H](CC)C)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16819884") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-methylbutanoate") AnnotationAssertion(Annotation( "UniProt") "(S)-2-methylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-methylbutyrate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-methylbutyric acid anion") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-methylbutyrate") AnnotationAssertion(Annotation( "ChEBI") "(S)-alpha-methylbutyrate") AnnotationAssertion( "CHEBI:145932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-2-methylbutanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (remdesivir) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C27H35N6O8P") AnnotationAssertion( "InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1") AnnotationAssertion( "RWWYLEGWBNMMLJ-YSOARWBDSA-N") AnnotationAssertion( "602.585") AnnotationAssertion( "602.22540") AnnotationAssertion( "[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1809249-37-3") AnnotationAssertion( "DrugBank:DB14761") AnnotationAssertion( "KEGG:D11472") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC5630887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26934220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28124907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28262699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28659436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29511076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30275474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30987343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31142680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31233808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31924756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32020029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32054787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32094225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32145386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32147516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32152082") AnnotationAssertion( "Wikipedia:Remdesivir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethylbutyl N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl ester") AnnotationAssertion(Annotation( "ChEBI") "2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate") AnnotationAssertion(Annotation( "DrugBank") "GS 5734") AnnotationAssertion(Annotation( "ChemIDplus") "GS-5734") AnnotationAssertion(Annotation( "ChEBI") "GS5734") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "remdesivir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "remdesivirum") AnnotationAssertion( "CHEBI:145994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "remdesivir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levomethorphan) AnnotationAssertion( "A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance.") AnnotationAssertion( "0") AnnotationAssertion( "C18H25NO") AnnotationAssertion( "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1") AnnotationAssertion( "MKXZASYAUGDDCJ-CGTJXYLNSA-N") AnnotationAssertion( "271.404") AnnotationAssertion( "271.19361") AnnotationAssertion( "C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-70-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:125-70-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16870378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26226106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28867701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29131506") AnnotationAssertion( "Wikipedia:Levomethorphan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4aR,10R,10aR)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methoxy-17-methylmorphinan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-3-methoxy-17-methylmorphinan") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-3-methoxy-N-methylmorphinan") AnnotationAssertion(Annotation( "ChEBI") "L-3-methoxy-17-methylmorphinan") AnnotationAssertion(Annotation( "ChemIDplus") "L-methorphan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomethorphan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomethorphane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomethorphanum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levometorfano") AnnotationAssertion( "CHEBI:146176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levomethorphan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene) AnnotationAssertion( "An organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methoxy group at position 6 and a methyl group at position 11.") AnnotationAssertion( "0") AnnotationAssertion( "C18H25NO") AnnotationAssertion( "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3") AnnotationAssertion( "MKXZASYAUGDDCJ-UHFFFAOYSA-N") AnnotationAssertion( "271.404") AnnotationAssertion( "271.19361") AnnotationAssertion( "C1CCCC2(C13C4=C(CC2N(CC3)C)C=CC(=C4)OC)[H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0(1,10).0(2,7)]heptadeca-2(7),3,5-triene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:146178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (glucotriose) AnnotationAssertion( "Any trisaccharide composed of 3 glucose moieties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:146180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucotriose") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (palmityl acetate) AnnotationAssertion( "An acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect.") AnnotationAssertion( "0") AnnotationAssertion( "C18H36O2") AnnotationAssertion( "InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3") AnnotationAssertion( "LSTDYDRCKUBPDI-UHFFFAOYSA-N") AnnotationAssertion( "284.484") AnnotationAssertion( "284.27153") AnnotationAssertion( "C(CCCCCCCCCCCCCCC)OC(=O)C") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43994410") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1782695") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-70-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18649103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18657559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19579045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21573864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24302244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24317582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25796477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31632243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31901073") AnnotationAssertion( "Patent:US2003162781") AnnotationAssertion( "Patent:US5372742") AnnotationAssertion( "Patent:US6673836") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecyl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-acetoxyhexadecane") AnnotationAssertion(Annotation( "ChemIDplus") "1-hexadecanol, acetate") AnnotationAssertion(Annotation( "ChemIDplus") "cetyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexadecyl ethanoate") AnnotationAssertion( "CHEBI:146185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palmityl acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glymidine) AnnotationAssertion( "A sulfonamide that is N-(pyrimidin-2-yl)benzenesulfonamide which is substituted at position 5 of the pyrimidine ring by a 2-methoxyethoxy group. It is a hypoglycemic drug used for the treatment of diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C13H15N3O4S") AnnotationAssertion( "InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)") AnnotationAssertion( "QFWPJPIVLCBXFJ-UHFFFAOYSA-N") AnnotationAssertion( "309.340") AnnotationAssertion( "309.07833") AnnotationAssertion( "S(NC=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:339-44-6") AnnotationAssertion( "DrugBank:DB01382") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1321") AnnotationAssertion( "HMDB:HMDB0015461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:158106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4149442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4230739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4239707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4294367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4790141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4801689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4889379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5434298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5571511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5636700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6029147") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:0552655") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide") AnnotationAssertion(Annotation( "DrugBank") "glymidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-benzenesulfonamido-5-(2-methoxyethoxy)pyrimidine") AnnotationAssertion(Annotation( "DrugBank") "glidiazine") AnnotationAssertion(Annotation( "DrugBank") "glycodiazine") AnnotationAssertion(Annotation( "DrugBank") "glymidinum") AnnotationAssertion( "CHEBI:146188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glymidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glymidine(1-)) AnnotationAssertion( "An organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H14N3O4S") AnnotationAssertion( "InChI=1S/C13H14N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3/q-1") AnnotationAssertion( "IXFFNMASKMJNRE-UHFFFAOYSA-N") AnnotationAssertion( "308.330") AnnotationAssertion( "308.07105") AnnotationAssertion( "S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[5-(2-methoxyethoxy)pyrimidin-2-yl](phenylsulfonyl)azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glymidine anion") AnnotationAssertion( "CHEBI:146189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glymidine(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dibunic acid) AnnotationAssertion( "A naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24O3S") AnnotationAssertion( "InChI=1S/C18H24O3S/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21/h7-11H,1-6H3,(H,19,20,21)") AnnotationAssertion( "WBEBQCINXJDZCX-UHFFFAOYSA-N") AnnotationAssertion( "320.450") AnnotationAssertion( "320.14462") AnnotationAssertion( "C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S(O)(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-di-tert-butylnaphthalene-1-sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,6-bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid") AnnotationAssertion( "CHEBI:146215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibunic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ryanodine receptor antagonist) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:146223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ryanodine receptor antagonist") SubClassOf( ) # Class: (spectinomycin(1+)) AnnotationAssertion( "A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H25N2O7") AnnotationAssertion( "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1") AnnotationAssertion( "UNFWWIHTNXNPBV-WXKVUWSESA-O") AnnotationAssertion( "333.360") AnnotationAssertion( "333.16563") AnnotationAssertion( "[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "spectinomycin") AnnotationAssertion( "CHEBI:146260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spectinomycin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oneirogen) AnnotationAssertion( "Any substance that produces or enhances dream-like states of consciousness.") AnnotationAssertion( "Wikipedia:Oneirogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oneirogens") AnnotationAssertion( "CHEBI:146270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oneirogen") SubClassOf( ) # Class: (anthracenone) AnnotationAssertion( "Any member of the class of anthracenes in which the anthracene moiety is substituted by an oxo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracenones") AnnotationAssertion( "CHEBI:146281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracenone") SubClassOf( ) SubClassOf( ) # Class: (9-HPODE(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C18H31O4") AnnotationAssertion( "InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+") AnnotationAssertion( "JGUNZIWGNMQSBM-ZJHFMPGASA-M") AnnotationAssertion( "311.443") AnnotationAssertion( "311.22278") AnnotationAssertion( "C(CCCCCCCC(/C=C/C=C\\CCCCC)OO)([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:27435673") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "9-hydroperoxy-(10E,12Z)-octadecadienoate") AnnotationAssertion(Annotation( "SUBMITTER") "9-hydroperoxy-(10E,12Z)-octadecadienoate(1-)") AnnotationAssertion( "CHEBI:146293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-HPODE(1-)") SubClassOf( ) # Class: (pyranobenzodioxin) AnnotationAssertion( "Any organic heterotricyclic compound whose core skeleton consists of a benzodioxin ring that is ortho-fused to a pyran ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyranobenzodioxins") AnnotationAssertion( "CHEBI:146295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyranobenzodioxin") SubClassOf( ) SubClassOf( ) # Class: (beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp) AnnotationAssertion( "A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside.") AnnotationAssertion( "0") AnnotationAssertion( "C18H32O16") AnnotationAssertion( "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16-,17+,18+/m1/s1") AnnotationAssertion( "DABDWRSEVCYJAY-YQDWUAGJSA-N") AnnotationAssertion( "504.438") AnnotationAssertion( "504.16903") AnnotationAssertion( "O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO") AnnotationAssertion( "GlyGen:G05353EZ") AnnotationAssertion( "GlyTouCan:G05353EZ") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Glc(b1-2)[Glc(b1-3)]b-Glc") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol") AnnotationAssertion(Annotation( "SUBMITTER") "WURCS=2.0/1,3,2/[a2122h-1b_1-5]/1-1-1/a2-b1_a3-c1") AnnotationAssertion(Annotation( "IUPAC") "beta-D-gluco-hexopyranosyl-(1->2)-[beta-D-gluco-hexopyranosyl-(1->3)]-beta-D-gluco-hexopyranose") AnnotationAssertion( "CHEBI:146806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp") SubClassOf( ) # Class: (GS-441524) AnnotationAssertion( "A C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV.") AnnotationAssertion( "0") AnnotationAssertion( "C12H13N5O4") AnnotationAssertion( "InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1") AnnotationAssertion( "BRDWIEOJOWJCLU-LTGWCKQJSA-N") AnnotationAssertion( "291.267") AnnotationAssertion( "291.09675") AnnotationAssertion( "[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N") AnnotationAssertion(Annotation( "ChEBI") "CAS:1191237-69-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22446091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28124907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29778200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30755068") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EVO 984") AnnotationAssertion(Annotation( "ChEBI") "EVO-984") AnnotationAssertion(Annotation( "ChEBI") "EVO984") AnnotationAssertion(Annotation( "ChEBI") "GS 441524") AnnotationAssertion(Annotation( "ChEBI") "GS441524") AnnotationAssertion( "CHEBI:147281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GS-441524") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor) AnnotationAssertion( "An EC 3.4.22.* (cysteine endopeptidase) inhibitor that interferes with the action of SARS coronavirus main proteinase (EC 3.4.22.69).") AnnotationAssertion( "Wikipedia:C30_Endopeptidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3C-like protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3C-like protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3cLpro inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3cLpro inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.69 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.69 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Mpro inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mpro inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS 3C-like protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS 3C-like protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus 3CL protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus 3CL protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main proteinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS coronavirus main proteinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV 3CLpro enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV 3CLpro enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV Mpro inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV Mpro inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV main protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SARS-CoV main protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "coronavirus 3C-like protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "coronavirus 3C-like protease inhibitors") AnnotationAssertion(Annotation( "ChEBI") "severe acute respiratory syndrome coronavirus main protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "severe acute respiratory syndrome coronavirus main protease inhibitors") AnnotationAssertion( "CHEBI:147285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor") SubClassOf( ) # Class: (5-iodo-2'-deoxyuridine) AnnotationAssertion( "A pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11IN2O5") AnnotationAssertion( "InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1") AnnotationAssertion( "XQFRJNBWHJMXHO-RRKCRQDMSA-N") AnnotationAssertion( "354.09850") AnnotationAssertion( "353.97127") AnnotationAssertion( "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:43233") AnnotationAssertion( "CHEBI:5863") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-42-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-42-2") AnnotationAssertion( "DrugBank:DB03778") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1417") AnnotationAssertion( "LINCS:LSM-5836") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17341060") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17438061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18555978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3950402") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:30397") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2'-deoxy-5-iodouridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-5-Iodo-2'-deoxyuridine") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Deoxy-beta-D-ribofuranosyl)-5-iodouracil") AnnotationAssertion(Annotation( "ChemIDplus") "1-beta-D-2'-Deoxyribofuranosyl-5-iodouracil") AnnotationAssertion(Annotation( "ChemIDplus") "1beta-D-2'-Deoxyribofuranosyl-5-iodouracil") AnnotationAssertion(Annotation( "ChemIDplus") "2'-Deoxy-5-iodouridine") AnnotationAssertion(Annotation( "DrugBank") "5-Iododeoxyuridine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Iodouracil deoxyriboside") AnnotationAssertion(Annotation( "ChEBI") "IdU") AnnotationAssertion(Annotation( "ChemIDplus") "Idoxuridin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Idoxuridinum") AnnotationAssertion(Annotation( "ChemIDplus") "Iododeoxyridine") AnnotationAssertion(Annotation( "ChemIDplus") "Iodoxuridine") AnnotationAssertion(Annotation( "ChemIDplus") "Joddeoxiuridin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "idoxuridina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "idoxuridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "idoxuridine") AnnotationAssertion( "CHEBI:147675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-iodo-2'-deoxyuridine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fenoterol) AnnotationAssertion( "A member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO4") AnnotationAssertion( "InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3") AnnotationAssertion( "LSLYOANBFKQKPT-UHFFFAOYSA-N") AnnotationAssertion( "303.35290") AnnotationAssertion( "303.14706") AnnotationAssertion( "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13392-18-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13392-18-2") AnnotationAssertion( "DrugBank:DB01288") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1155") AnnotationAssertion( "HMDB:HMDB0015405") AnnotationAssertion( "KEGG:D04157") AnnotationAssertion( "LINCS:LSM-1948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17506540") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17845020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19890360") AnnotationAssertion( "Patent:BE640433") AnnotationAssertion( "Patent:US3341593") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2157041") AnnotationAssertion( "Wikipedia:Fenoterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3,5-dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol") AnnotationAssertion(Annotation( "ChEMBL") "5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoterolum") AnnotationAssertion(Annotation( "DrugBank") "phenoterol") AnnotationAssertion( "CHEBI:149226") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pethidine(1+)) AnnotationAssertion( "An ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H22NO2") AnnotationAssertion( "InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1") AnnotationAssertion( "XADCESSVHJOZHK-UHFFFAOYSA-O") AnnotationAssertion( "248.345") AnnotationAssertion( "248.16451") AnnotationAssertion( "C1(C(=O)OCC)(CC[NH+](CC1)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(ethoxycarbonyl)-1-methyl-4-phenylpiperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-(ethoxycarbonyl)-1-methyl-4-phenylpiperidin-1-ium") AnnotationAssertion( "CHEBI:149471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pethidine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroquine(2+)) AnnotationAssertion( "A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug chloroquine. It is the major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C18H28ClN3") AnnotationAssertion( "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2") AnnotationAssertion( "WHTVZRBIWZFKQO-UHFFFAOYSA-P") AnnotationAssertion( "321.890") AnnotationAssertion( "321.19608") AnnotationAssertion( "[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25693996") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-4-{[5-(diethylazaniumyl)pentan-2-yl]amino}quinolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chloroquine dication") AnnotationAssertion(Annotation( "ChEBI") "di-protonated chloroquine") AnnotationAssertion( "CHEBI:149484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroquine(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative) AnnotationAssertion( "An entity derived from (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid where the R is not defined.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31OR") AnnotationAssertion( "311.482") AnnotationAssertion( "311.23749") AnnotationAssertion( "C(C(*)=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12911321") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "DHA derivative") AnnotationAssertion(Annotation( "UniProt") "a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative") AnnotationAssertion( "CHEBI:149500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative") SubClassOf( ) # Class: (losartan(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H22ClN6O") AnnotationAssertion( "InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1") AnnotationAssertion( "MDMTUGIZSFHDIC-UHFFFAOYSA-N") AnnotationAssertion( "421.910") AnnotationAssertion( "421.15491") AnnotationAssertion( "C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18674515") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}[biphenyl]-2-yl)tetrazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "losartan") AnnotationAssertion( "CHEBI:149504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "losartan(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (candesartan(2-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the tetrazole NH group and carboxy group of candesartan. It is the major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C24H18N6O3") AnnotationAssertion( "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2") AnnotationAssertion( "BSLSLQSFLOCXQQ-UHFFFAOYSA-L") AnnotationAssertion( "438.448") AnnotationAssertion( "438.14514") AnnotationAssertion( "C1(=CC=C(C=C1)CN2C3=C(C(=O)[O-])C=CC=C3N=C2OCC)C=4C=CC=CC4C5=NN=N[N-]5") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18674515") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethoxy-1-{[2'-(tetrazol-1-id-5-yl)[biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "candesartan") AnnotationAssertion( "CHEBI:149509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "candesartan(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carminate(2-)) AnnotationAssertion( "A monocarboxylic acid anion obtained from the deprotonation of the 3-hydroxy and 7-carboxy groups of carminic acid. Major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C22H18O13") AnnotationAssertion( "InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-2/t7-,14-,19+,20-,21+/m1/s1") AnnotationAssertion( "DGQLVPJVXFOQEV-JNVSTXMASA-L") AnnotationAssertion( "490.374") AnnotationAssertion( "490.07584") AnnotationAssertion( "C=1(C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=C(O)C1[O-])=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29215010") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-(7-carboxylato-1,4,6-trihydroxy-8-methyl-3-oxido-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "carminate") AnnotationAssertion(Annotation( "ChEBI") "carminic acid dianion") AnnotationAssertion(Annotation( "ChEBI") "carminic acid(2-)") AnnotationAssertion( "CHEBI:149531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carminate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (laccaic acid D(1-)) AnnotationAssertion( "A monocarboxylic acid that is the conjugate base of laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H9O7") AnnotationAssertion( "InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1") AnnotationAssertion( "DDTNCHWMNZLWKO-UHFFFAOYSA-M") AnnotationAssertion( "313.242") AnnotationAssertion( "313.03538") AnnotationAssertion( "C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1O)=O)=O)O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29215010") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "laccaic acid D(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavokermesate") AnnotationAssertion(Annotation( "UniProt") "flavokermesate") AnnotationAssertion(Annotation( "ChEBI") "flavokermesic acid(1-)") AnnotationAssertion( "CHEBI:149532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laccaic acid D(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (emetine(2+)) AnnotationAssertion( "An ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C29H42N2O4") AnnotationAssertion( "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1") AnnotationAssertion( "AUVVAXYIELKVAI-CKBKHPSWSA-P") AnnotationAssertion( "482.664") AnnotationAssertion( "482.31336") AnnotationAssertion( "C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)OC)OC)CC)OC)OC") AnnotationAssertion( "MetaCyc:CPD-14817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5985282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-6',7',10,11-tetramethoxyemetan-2',5-diium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "emetine dication") AnnotationAssertion( "CHEBI:149548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emetine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (emetic) AnnotationAssertion( "Any agent that induces nausea and vomiting.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "emetics") AnnotationAssertion( "CHEBI:149552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emetic") SubClassOf( ) # Class: (anticoronaviral agent) AnnotationAssertion( "Any antiviral agent which inhibits the activity of coronaviruses.") AnnotationAssertion( "Wikipedia:Coronavirus") AnnotationAssertion(Annotation( "ChEBI") "anticoronaviral agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-coronaviral agent") AnnotationAssertion(Annotation( "ChEBI") "anti-coronaviral agents") AnnotationAssertion(Annotation( "ChEBI") "anti-coronavirus agent") AnnotationAssertion(Annotation( "ChEBI") "anti-coronavirus agents") AnnotationAssertion(Annotation( "ChEBI") "anticoronaviral agents") AnnotationAssertion(Annotation( "ChEBI") "anticoronaviral drug") AnnotationAssertion(Annotation( "ChEBI") "anticoronaviral drugs") AnnotationAssertion(Annotation( "ChEBI") "anticoronavirus agent") AnnotationAssertion(Annotation( "ChEBI") "anticoronavirus agents") AnnotationAssertion(Annotation( "ChEBI") "anticoronviral agent") AnnotationAssertion(Annotation( "ChEBI") "anticoronviral agents") AnnotationAssertion( "CHEBI:149553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anticoronaviral agent") SubClassOf( ) # Class: (hydroxychloroquine(2+)) AnnotationAssertion( "A quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C18H28ClN3O") AnnotationAssertion( "InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2") AnnotationAssertion( "XXSMGPRMXLTPCZ-UHFFFAOYSA-P") AnnotationAssertion( "337.890") AnnotationAssertion( "337.19099") AnnotationAssertion( "C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25693996") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-4-({5-[ethyl(2-hydroxyethyl)azaniumyl]pentan-2-yl}amino)quinolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "hydroxychloroquine dication") AnnotationAssertion( "CHEBI:149564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxychloroquine(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xylazine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H17N2S") AnnotationAssertion( "InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/p+1") AnnotationAssertion( "BPICBUSOMSTKRF-UHFFFAOYSA-O") AnnotationAssertion( "221.340") AnnotationAssertion( "221.11070") AnnotationAssertion( "C=1(C=CC=C(C1NC2=[NH+]CCCS2)C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazin-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:149565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xylazine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.3.3.8 (ATP citrate synthase) inhibitor) AnnotationAssertion( "An EC 2.3.3.* (acyltransferase converting acyl to alkyl group on transfer) inhibitor that interferes with the action of ATP citrate synthase (EC 2.3.3.8).") AnnotationAssertion( "Wikipedia:ATP_citrate_synthase") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.8 (ATP citrate synthase) inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate (pro-S)-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate (pro-S)-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP citrate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP-citric lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP-citric lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:citrate oxaloacetate-lyase [(pro-S)-CH2COO(-)->acetyl-CoA] (ATP-dephosphorylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:citrate oxaloacetate-lyase [(pro-S)-CH2COO(-)->acetyl-CoA] (ATP-dephosphorylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.8 (ATP citrate synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.8 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.8 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:oxaloacetate acetyltransferase (isomerizing, ADP-phosphorylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:oxaloacetate acetyltransferase (isomerizing, ADP-phosphorylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adenosine triphosphate citrate lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adenosine triphosphate citrate lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate cleavage enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate cleavage enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate-ATP lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate-ATP lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citric cleavage enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citric cleavage enzyme inhibitors") AnnotationAssertion( "CHEBI:149598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.3.8 (ATP citrate synthase) inhibitor") SubClassOf( ) # Class: (bempedoic acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid that is pentadecanedioic acid which is substituted by methyl groups groups at positions 2 and 14, and by a hydroxy group at position 8. It is a drug used for the treatment of high LDL cholesterol, which is sometimes referred to as 'bad cholesterol'.") AnnotationAssertion( "0") AnnotationAssertion( "C19H36O5") AnnotationAssertion( "InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)") AnnotationAssertion( "HYHMLYSLQUKXKP-UHFFFAOYSA-N") AnnotationAssertion( "344.492") AnnotationAssertion( "344.25627") AnnotationAssertion( "C(C(CCCCCC(CCCCCC(C(O)=O)(C)C)O)(C)C)(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:738606-46-7") AnnotationAssertion( "DrugBank:DB11936") AnnotationAssertion( "KEGG:D10691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23118444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23709692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25463109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26073387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27138185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27206943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27663902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28064554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29609755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29939848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30586346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30740643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30810432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30865796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30922146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30922156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31202641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31357887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31714973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31714986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32166726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32181841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32314225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32324179") AnnotationAssertion( "Wikipedia:Bempedoic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ESP 55016") AnnotationAssertion(Annotation( "ChemIDplus") "ESP-55016") AnnotationAssertion(Annotation( "ChemIDplus") "ETC 1002") AnnotationAssertion(Annotation( "ChemIDplus") "ETC-1002") AnnotationAssertion(Annotation( "ChemIDplus") "ETC1002") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Nexletol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide bempedoique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido bempedoico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum bempedoicum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bempedoic acid") AnnotationAssertion( "CHEBI:149601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bempedoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dehydroemetine) AnnotationAssertion( "A pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties.") AnnotationAssertion( "0") AnnotationAssertion( "C29H38N2O4") AnnotationAssertion( "InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1") AnnotationAssertion( "XXLZPUYGHQWHRN-RPBOFIJWSA-N") AnnotationAssertion( "478.633") AnnotationAssertion( "0.00000") AnnotationAssertion( "478.28316") AnnotationAssertion( "[C@H]1(C2=C(C=C(OC)C(=C2)OC)CCN1)CC=3C[C@]4(C=5C=C(OC)C(OC)=CC5CCN4CC3CC)[H]") AnnotationAssertion( "CHEBI:4363") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4914-30-1") AnnotationAssertion( "DrugBank:DB13865") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3129") AnnotationAssertion( "KEGG:C07996") AnnotationAssertion( "KEGG:D00828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13749080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13990811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13991475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14040651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14292163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14482399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2202709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2565955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2887439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31964796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4113710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4394757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4401314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4716643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4916834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6041197") AnnotationAssertion( "Wikipedia:Dehydroemetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6',7',10,11-tetramethoxy-2,3-didehydroemetan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-2,3-dehydroemetine") AnnotationAssertion(Annotation( "ChEBI") "(-)-R,S-dehydroemetine") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-didehydro-6',7',10,11-tetramethoxyemetan") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-didehydroemetine") AnnotationAssertion(Annotation( "ChemIDplus") "2-dehydroemetine") AnnotationAssertion(Annotation( "ChemIDplus") "BT 436") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Dametin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mebadin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Mebadine") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 1-9334") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 1-9334/19") AnnotationAssertion(Annotation( "DrugBank") "Ro-1-9334/19") AnnotationAssertion(Annotation( "DrugBank") "Ro-1933419") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dehidroemetina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dehydroemetine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dehydroemetinum") AnnotationAssertion( "CHEBI:149634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dehydroemetine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R)-ephedrine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-PSASIEDQSA-O") AnnotationAssertion( "166.243") AnnotationAssertion( "166.12264") AnnotationAssertion( "[C@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-22730") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1S,2R)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(+)-ephedrinium") AnnotationAssertion(Annotation( "UniProt") "(1S,2R)-ephedrine") AnnotationAssertion(Annotation( "SUBMITTER") "(1S,2R)-ephedrinium") AnnotationAssertion( "CHEBI:149673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R)-ephedrine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1R,2R)-pseudoephedrine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of (1R,2R)-pseudoephedrine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m1/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-SCZZXKLOSA-O") AnnotationAssertion( "166.243") AnnotationAssertion( "166.12264") AnnotationAssertion( "[C@@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-22732") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(1R,2R)-pseudoephedrine") AnnotationAssertion( "CHEBI:149674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2R)-pseudoephedrine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-dopa zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of D-dopa. Major microspecies at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1") AnnotationAssertion( "WTDRDQBEARUVNC-ZCFIWIBFSA-N") AnnotationAssertion( "197.190") AnnotationAssertion( "197.06881") AnnotationAssertion( "C1=C(O)C(=CC(C[C@H](C(=O)[O-])[NH3+])=C1)O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17303072") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(2R)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "UniProt") "D-dopa") AnnotationAssertion( "CHEBI:149689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-dopa zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazole) AnnotationAssertion( "A monocyclic heteroarene that is a five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4N2") AnnotationAssertion( "68.077") AnnotationAssertion( "68.03745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24816008") AnnotationAssertion( "Wikipedia:Pyrazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Pyrazol") AnnotationAssertion( "CHEBI:14973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecylbenzenesulfonic acid) AnnotationAssertion( "A benzenesulfonic acid in which one of the hydrogens of the phenyl ring is substituted by a dodecyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dodecylbenzenesulfonic acids") AnnotationAssertion( "CHEBI:149773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecylbenzenesulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tigecycline) AnnotationAssertion( "Tetracycline in which the hydroxy group at position 5 and the methyl group at position 6 are replaced by hydrogen, and with a dimethylamino substituent and an (N-tert-butylglycyl)amino substituent at positions 7 and 9, respectively. A glycylcycline antibiotic, it has activity against a broad range of Gram-positive and Gram-negative bacteria, including tetracycline-resistant organisms. It is used for the intravenous treatment of complicated skin and skin structure infections caused by susceptible organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C29H39N5O8") AnnotationAssertion( "InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1") AnnotationAssertion( "FPZLLRFZJZRHSY-HJYUBDRYSA-N") AnnotationAssertion( "585.64870") AnnotationAssertion( "585.27986") AnnotationAssertion( "[H][C@@]12Cc3c(cc(NC(=O)CNC(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C") AnnotationAssertion( "CHEBI:29696") AnnotationAssertion( "CHEBI:473970") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:220620-09-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:220620-09-7") AnnotationAssertion( "DrugBank:DB00560") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2661") AnnotationAssertion( "KEGG:C12012") AnnotationAssertion( "KEGG:D01079") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17194827") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17210772") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17220399") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17307973") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17353238") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17353249") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8379453") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aR,12aS)-9-[(N-tert-butylglycyl)amino]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4S,4aS,5aR,12aS)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide") AnnotationAssertion( "CHEBI:149836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tigecycline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (electron donor) AnnotationAssertion( "A molecular entity that can transfer an electron to another molecular entity.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "electron donor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Elektronendonator") AnnotationAssertion(Annotation( "IUPAC") "donneur d'electron") AnnotationAssertion( "CHEBI:15022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "electron donor") SubClassOf( ) # Class: (isomalt) AnnotationAssertion( "A diastereoisomeric mixture composed of 1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate and 6-O-alpha-D-glucopyranosyl-D-glucitol in a 1:1 ratio. It is used in the food industry as a sugar substitute and in the pharmaceutical industry as a tabletting excipient.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "344.313") AnnotationAssertion( "344.13186") AnnotationAssertion( "CHEBI:140428") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605400803") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605716066") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607070168") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607703806") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64519-82-0") AnnotationAssertion( "Chemspider:2299218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19327398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21426952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23827942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24300366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24996006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25671493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27059921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27321131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28024614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29341910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30267819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31678381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32619664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33011867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33851132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33895296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34925781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:425707") AnnotationAssertion( "Wikipedia:Isomalt") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-O-alpha-D-glucopyranosyl-D-glucitol--1-O-alpha-D-glucopyranosyl-D-mannitol--water (1/1/2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-O-alpha-D-glucopyranosyl-D-glucitol mixed with 1-O-alpha-D-glucopyranosyl-D-mannitol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "C* PharmIsoMaltidex") AnnotationAssertion(Annotation( "ChEBI") "E 953") AnnotationAssertion(Annotation( "ChEBI") "E953") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "GalenIQ") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "IsoMaltidex") AnnotationAssertion(Annotation( "ChEBI") "hydrogenated isomaltulose") AnnotationAssertion(Annotation( "ChemIDplus") "palatinit") AnnotationAssertion(Annotation( "ChemIDplus") "palatinitol") AnnotationAssertion( "CHEBI:150326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isomalt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoate) AnnotationAssertion( "-1") AnnotationAssertion( "C20H27O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1") AnnotationAssertion( "SHGAZHPCJJPHSC-UHFFFAOYSA-M") AnnotationAssertion( "299.42718") AnnotationAssertion( "299.20165") AnnotationAssertion( "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate") AnnotationAssertion(Annotation( "UniProt") "retinoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:15036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selenate) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from selenic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "O4Se") AnnotationAssertion( "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2") AnnotationAssertion( "QYHFIVBSNOWOCQ-UHFFFAOYSA-L") AnnotationAssertion( "142.95760") AnnotationAssertion( "143.89728") AnnotationAssertion( "[O-][Se]([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14124-68-6") AnnotationAssertion( "PDBeChem:SE4") AnnotationAssertion(Annotation( "ChemIDplus") "Selenate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "selenate") AnnotationAssertion(Annotation( "UniProt") "selenate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxidoselenate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "SELENATE ION") AnnotationAssertion(Annotation( "IUPAC") "[SeO4](2-)") AnnotationAssertion( "CHEBI:15075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfide(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide.") AnnotationAssertion( "-2") AnnotationAssertion( "S") AnnotationAssertion( "InChI=1S/S/q-2") AnnotationAssertion( "UCKMPCXJQFINFW-UHFFFAOYSA-N") AnnotationAssertion( "32.06600") AnnotationAssertion( "31.97317") AnnotationAssertion( "[S--]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18496-25-8") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0569") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfanediide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfide(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "S(2-)") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfide") AnnotationAssertion(Annotation( "ChEBI") "sulphide") AnnotationAssertion( "CHEBI:15138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfide(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O6") AnnotationAssertion( "148.07096") AnnotationAssertion( "148.00079") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5740673") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(2R,3R)-2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:15193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-O-alpha-D-glucopyranosyl-D-glucitol) AnnotationAssertion( "A glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1") AnnotationAssertion( "SERLAGPUMNYUCK-YJOKQAJESA-N") AnnotationAssertion( "344.313") AnnotationAssertion( "344.13186") AnnotationAssertion( "O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:534-73-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:534-73-6") AnnotationAssertion( "GlyGen:G67036DM") AnnotationAssertion( "GlyTouCan:G67036DM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10563865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1165864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20962533") AnnotationAssertion( "Patent:EP1833491") AnnotationAssertion( "Patent:US2006147500") AnnotationAssertion( "Patent:US3940481") AnnotationAssertion( "Patent:US7592160") AnnotationAssertion( "Patent:WO2004112505") AnnotationAssertion( "Patent:WO2008016497") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-O-alpha-D-glucopyranosyl-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,6-GPS") AnnotationAssertion(Annotation( "ChEBI") "6-O-alpha-D-glucopyranosyl-D-sorbitol") AnnotationAssertion(Annotation( "SUBMITTER") "WURCS=2.0/2,2,1/[h2122h][a2122h-1a_1-5]/1-2/a6-b1") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Glcp-(1->6)-D-Glc-OH") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Glcp-(1->6)-D-glucitol") AnnotationAssertion(Annotation( "ChemIDplus") "isomaltitol") AnnotationAssertion( "CHEBI:152898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-O-alpha-D-glucopyranosyl-D-glucitol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xanthine) AnnotationAssertion( "A purine nucleobase found in humans and other organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4O2") AnnotationAssertion( "152.111") AnnotationAssertion( "152.03343") AnnotationAssertion( "ECMDB:ECMDB00292") AnnotationAssertion( "KNApSAcK:C00019660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1557408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24629268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9007687") AnnotationAssertion( "YMDB:YMDB00263") AnnotationAssertion(Annotation( "ChEBI") "xanthine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,6-dioxopurine") AnnotationAssertion(Annotation( "ChEBI") "2,6-dioxopurines") AnnotationAssertion(Annotation( "ChEBI") "xanthines") AnnotationAssertion( "CHEBI:15318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xanthine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acceptor) AnnotationAssertion( "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity.") AnnotationAssertion( "CHEBI:13699") AnnotationAssertion( "CHEBI:2377") AnnotationAssertion( "KEGG:C00028") AnnotationAssertion( "KEGG:C16722") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acceptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "A") AnnotationAssertion(Annotation( "ChEBI") "Akzeptor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen-acceptor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxidized donor") AnnotationAssertion(Annotation( "ChEBI") "accepteur") AnnotationAssertion( "CHEBI:15339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acceptor") SubClassOf( ) # Class: (acetaldehyde) AnnotationAssertion( "The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O") AnnotationAssertion( "InChI=1S/C2H4O/c1-2-3/h2H,1H3") AnnotationAssertion( "IKHGUXGNUITLKF-UHFFFAOYSA-N") AnnotationAssertion( "44.05256") AnnotationAssertion( "44.02621") AnnotationAssertion( "[H]C(C)=O") AnnotationAssertion( "CHEBI:13703") AnnotationAssertion( "CHEBI:22158") AnnotationAssertion( "CHEBI:2383") AnnotationAssertion( "CHEBI:40533") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:505984") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-07-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-07-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-07-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:779") AnnotationAssertion( "HMDB:HMDB0000990") AnnotationAssertion( "KEGG:C00084") AnnotationAssertion( "KNApSAcK:C00007392") AnnotationAssertion( "LINCS:LSM-37193") AnnotationAssertion( "PDBeChem:ACE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11058591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:110589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11087437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11290854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15239123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15833031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16404561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16485909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18001279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19396661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2233695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24282063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24326678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24503565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4239189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5526694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6036728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7163973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9171333") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:505984") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0160") AnnotationAssertion( "Wikipedia:Acetaldehyde") AnnotationAssertion(Annotation( "PDBeChem") "ACETALDEHYDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetaldehyde") AnnotationAssertion(Annotation( "UniProt") "acetaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Acetaldehyd") AnnotationAssertion(Annotation( "ChEBI") "Azetaldehyd") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethanal") AnnotationAssertion(Annotation( "ChEBI") "acetaldehydes") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetic aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl aldehyde") AnnotationAssertion( "CHEBI:15343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetaldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (coenzyme A) AnnotationAssertion( "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit.") AnnotationAssertion( "0") AnnotationAssertion( "C21H36N7O16P3S") AnnotationAssertion( "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1") AnnotationAssertion( "RGJOEKWQDUBAIZ-IBOSZNHHSA-N") AnnotationAssertion( "767.53540") AnnotationAssertion( "767.11521") AnnotationAssertion( "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS") AnnotationAssertion( "CHEBI:13294") AnnotationAssertion( "CHEBI:13295") AnnotationAssertion( "CHEBI:13298") AnnotationAssertion( "CHEBI:23355") AnnotationAssertion( "CHEBI:3771") AnnotationAssertion( "CHEBI:41597") AnnotationAssertion( "CHEBI:41631") AnnotationAssertion( "CHEBI:741566") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:77809") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-61-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85-61-0") AnnotationAssertion( "DrugBank:DB01992") AnnotationAssertion( "KEGG:C00010") AnnotationAssertion( "KNApSAcK:C00007258") AnnotationAssertion( "PDBeChem:COA") AnnotationAssertion( "PDBeChem:COZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11923312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13025483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15014152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15893380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18407920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19666462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20351285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2981478") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7310833") AnnotationAssertion( "Wikipedia:Coenzyme_A") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}") AnnotationAssertion(Annotation( "PDBeChem") "COENZYME A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coenzyme A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3'-phosphoadenosine-(5')diphospho(4')pantatheine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CoA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CoA-SH") AnnotationAssertion(Annotation( "ChEBI") "CoASH") AnnotationAssertion(Annotation( "ChEBI") "Coenzym A") AnnotationAssertion(Annotation( "ChEBI") "HSCoA") AnnotationAssertion(Annotation( "ChEBI") "Koenzym A") AnnotationAssertion(Annotation( "ChEBI") "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate") AnnotationAssertion( "CHEBI:15346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coenzyme A") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetone) AnnotationAssertion( "A methyl ketone that consists of propane bearing an oxo group at C2.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O") AnnotationAssertion( "InChI=1S/C3H6O/c1-3(2)4/h1-2H3") AnnotationAssertion( "CSCPPACGZOOCGX-UHFFFAOYSA-N") AnnotationAssertion( "58.07914") AnnotationAssertion( "58.04186") AnnotationAssertion( "CC(C)=O") AnnotationAssertion( "CHEBI:13708") AnnotationAssertion( "CHEBI:22182") AnnotationAssertion( "CHEBI:2398") AnnotationAssertion( "CHEBI:40571") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635680") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-64-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-64-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-64-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1466") AnnotationAssertion( "HMDB:HMDB0001659") AnnotationAssertion( "KEGG:C00207") AnnotationAssertion( "KEGG:D02311") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA12000057") AnnotationAssertion( "MetaCyc:ACETONE") AnnotationAssertion( "PDBeChem:ACN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17347819") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635680") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0556") AnnotationAssertion( "Wikipedia:Acetone") AnnotationAssertion(Annotation( "PDBeChem") "ACETONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetone") AnnotationAssertion(Annotation( "ChEBI") "acetone") AnnotationAssertion(Annotation( "UniProt") "acetone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propanone") AnnotationAssertion(Annotation( "ChemIDplus") "Aceton") AnnotationAssertion(Annotation( "ChEBI") "Azeton") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethyl ketone") AnnotationAssertion(Annotation( "ChEBI") "Dimethylketon") AnnotationAssertion(Annotation( "ChEBI") "Propanon") AnnotationAssertion(Annotation( "HMDB") "Pyroacetic ether") AnnotationAssertion(Annotation( "HMDB") "beta-Ketopropane") AnnotationAssertion(Annotation( "ChEBI") "dimethylcetone") AnnotationAssertion(Annotation( "MetaCyc") "dimethylketone") AnnotationAssertion(Annotation( "ChemIDplus") "methyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "propanone") AnnotationAssertion( "CHEBI:15347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (choline) AnnotationAssertion( "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H14NO") AnnotationAssertion( "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1") AnnotationAssertion( "OEYIOHPDSNJKLS-UHFFFAOYSA-N") AnnotationAssertion( "104.17080") AnnotationAssertion( "104.10699") AnnotationAssertion( "C[N+](C)(C)CCO") AnnotationAssertion( "CHEBI:13985") AnnotationAssertion( "CHEBI:23212") AnnotationAssertion( "CHEBI:3665") AnnotationAssertion( "CHEBI:41524") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1736748") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62-49-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62-49-7") AnnotationAssertion( "DrugBank:DB00122") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3097") AnnotationAssertion( "ECMDB:ECMDB00097") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324597") AnnotationAssertion( "HMDB:HMDB0000097") AnnotationAssertion( "KEGG:C00114") AnnotationAssertion( "KEGG:D07690") AnnotationAssertion( "KNApSAcK:C00007298") AnnotationAssertion( "MetaCyc:CHOLINE") AnnotationAssertion( "PDBeChem:CHT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12826235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12946691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14972364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16210714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17087106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17283071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17344490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18204095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18230680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18786517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18786520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19246089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20038853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20446114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22961562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23095202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23616508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23637565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23733158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6420466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7590654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9517478") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1736748") AnnotationAssertion( "Wikipedia:Choline") AnnotationAssertion( "YMDB:YMDB00227") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-N,N,N-trimethylethanaminium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Choline") AnnotationAssertion(Annotation( "UniProt") "choline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bilineurine") AnnotationAssertion(Annotation( "PDBeChem") "CHOLINE ION") AnnotationAssertion(Annotation( "ChEBI") "N,N,N-trimethylethanol-ammonium") AnnotationAssertion(Annotation( "ChEBI") "N-trimethylethanolamine") AnnotationAssertion(Annotation( "ChEBI") "trimethylethanolamine") AnnotationAssertion( "CHEBI:15354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "choline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetylcholine) AnnotationAssertion( "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H16NO2") AnnotationAssertion( "InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1") AnnotationAssertion( "OIPILFWXSMYKGL-UHFFFAOYSA-N") AnnotationAssertion( "146.20748") AnnotationAssertion( "146.11756") AnnotationAssertion( "CC(=O)OCC[N+](C)(C)C") AnnotationAssertion( "CHEBI:12686") AnnotationAssertion( "CHEBI:13715") AnnotationAssertion( "CHEBI:22197") AnnotationAssertion( "CHEBI:2416") AnnotationAssertion( "CHEBI:40559") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1764436") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-84-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-84-3") AnnotationAssertion( "DrugBank:DB03128") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:65") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326108") AnnotationAssertion( "KEGG:C01996") AnnotationAssertion( "LINCS:LSM-5888") AnnotationAssertion( "PDBeChem:ACH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14764638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15014918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15231705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15361288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18050502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18407448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19255787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20963497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21130809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21246223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21545631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21601579") AnnotationAssertion( "Wikipedia:Acetylcholine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-acetyloxy-N,N,N-trimethylethanaminium") AnnotationAssertion(Annotation( "PDBeChem") "ACETYLCHOLINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetylcholine") AnnotationAssertion(Annotation( "UniProt") "acetylcholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ACh") AnnotationAssertion(Annotation( "ChEBI") "Azetylcholin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Acetylcholine") AnnotationAssertion(Annotation( "ChemIDplus") "choline acetate") AnnotationAssertion( "CHEBI:15355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylcholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteine) AnnotationAssertion( "A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)") AnnotationAssertion( "XUJNEKJLAYXESH-UHFFFAOYSA-N") AnnotationAssertion( "121.15922") AnnotationAssertion( "121.01975") AnnotationAssertion( "NC(CS)C(O)=O") AnnotationAssertion( "CHEBI:14061") AnnotationAssertion( "CHEBI:23508") AnnotationAssertion( "CHEBI:4050") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721406") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3374-22-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3374-22-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3374-22-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2933") AnnotationAssertion( "KEGG:C00736") AnnotationAssertion( "KNApSAcK:C00001351") AnnotationAssertion( "KNApSAcK:C00007323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25181601") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721406") AnnotationAssertion( "Wikipedia:Cysteine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cysteine") AnnotationAssertion(Annotation( "ChEBI") "cysteine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cysteine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-3-mercaptopropionic acid") AnnotationAssertion(Annotation( "JCBN") "2-amino-3-mercaptopropanoic acid") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-sulfanylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "C") AnnotationAssertion(Annotation( "ChEBI") "Cys") AnnotationAssertion(Annotation( "ChEBI") "Cystein") AnnotationAssertion(Annotation( "IUPAC") "Hcys") AnnotationAssertion(Annotation( "ChEBI") "Zystein") AnnotationAssertion(Annotation( "ChEBI") "cisteina") AnnotationAssertion( "CHEBI:15356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyruvate) AnnotationAssertion( "A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H3O3") AnnotationAssertion( "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1") AnnotationAssertion( "LCTONWCANYUPML-UHFFFAOYSA-M") AnnotationAssertion( "87.05412") AnnotationAssertion( "87.00877") AnnotationAssertion( "CC(=O)C([O-])=O") AnnotationAssertion( "CHEBI:14987") AnnotationAssertion( "CHEBI:26462") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587721") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-60-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2502") AnnotationAssertion( "KEGG:C00022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21603897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21823181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21854850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22006570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22016370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22215378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22458763") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587721") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0159") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxopropanoate") AnnotationAssertion(Annotation( "UniProt") "pyruvate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-oxopropanoate") AnnotationAssertion(Annotation( "ChemIDplus") "2-oxopropanoic acid, ion(1-)") AnnotationAssertion( "CHEBI:15361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyruvate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetylsalicylic acid) AnnotationAssertion( "A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced by an acetoxy group. A non-steroidal anti-inflammatory drug with cyclooxygenase inhibitor activity.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8O4") AnnotationAssertion( "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)") AnnotationAssertion( "BSYNRYMUTXBXSQ-UHFFFAOYSA-N") AnnotationAssertion( "180.15740") AnnotationAssertion( "180.04226") AnnotationAssertion( "CC(=O)Oc1ccccc1C(O)=O") AnnotationAssertion( "CHEBI:22188") AnnotationAssertion( "CHEBI:22203") AnnotationAssertion( "CHEBI:2890") AnnotationAssertion( "CHEBI:40705") AnnotationAssertion( "CHEBI:71414") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:779271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-78-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-78-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-78-2") AnnotationAssertion( "DrugBank:DB00945") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:74") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218864") AnnotationAssertion( "HMDB:HMDB0001879") AnnotationAssertion( "KEGG:C01405") AnnotationAssertion( "KEGG:D00109") AnnotationAssertion( "LINCS:LSM-5288") AnnotationAssertion( "MetaCyc:CPD-524") AnnotationAssertion( "PDBeChem:AIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11203441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11402787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11597554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11733186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12852484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14753751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15590729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18226435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18335236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18631321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19010312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19386367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19706045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21699808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22866967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:445303") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:779271") AnnotationAssertion( "Wikipedia:Aspirin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(acetyloxy)benzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetylsalicylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-(ACETYLOXY)BENZOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Acetoxybenzenecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-acetoxybenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ASA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetylsalicylate") AnnotationAssertion(Annotation( "ChemIDplus") "Acetylsalicylsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aspirin") AnnotationAssertion(Annotation( "ChEBI") "Azetylsalizylsaeure") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Easprin") AnnotationAssertion(Annotation( "ChemIDplus") "O-acetylsalicylic acid") AnnotationAssertion(Annotation( "IUPAC") "acide 2-(acetyloxy)benzoique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide acetylsalicylique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "acido acetilsalicilico") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "acidum acetylsalicylicum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-acetoxybenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-carboxyphenyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "salicylic acid acetate") AnnotationAssertion( "CHEBI:15365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylsalicylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetic acid) AnnotationAssertion( "A simple monocarboxylic acid containing two carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O2") AnnotationAssertion( "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)") AnnotationAssertion( "QTBSBXVTEAMEQO-UHFFFAOYSA-N") AnnotationAssertion( "60.05200") AnnotationAssertion( "60.02113") AnnotationAssertion( "CC(O)=O") AnnotationAssertion( "CHEBI:22169") AnnotationAssertion( "CHEBI:2387") AnnotationAssertion( "CHEBI:40486") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506007") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-19-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-19-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-19-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4211") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1380") AnnotationAssertion( "HMDB:HMDB0000042") AnnotationAssertion( "KEGG:C00033") AnnotationAssertion( "KEGG:D00010") AnnotationAssertion( "KNApSAcK:C00001176") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010002") AnnotationAssertion( "MetaCyc:ACET") AnnotationAssertion( "PDBeChem:ACT") AnnotationAssertion( "PDBeChem:ACY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12005138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15107950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16630552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16774200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19416101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19469536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22153255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22173419") AnnotationAssertion( "PPDB:1333") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506007") AnnotationAssertion( "Wikipedia:Acetic_acid") AnnotationAssertion(Annotation( "PDBeChem") "ACETIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AcOH") AnnotationAssertion(Annotation( "IUPAC") "CH3-COOH") AnnotationAssertion(Annotation( "ChEBI") "CH3CO2H") AnnotationAssertion(Annotation( "ChEBI") "E 260") AnnotationAssertion(Annotation( "ChEBI") "E-260") AnnotationAssertion(Annotation( "ChEBI") "E260") AnnotationAssertion(Annotation( "ChEBI") "Essigsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylic acid") AnnotationAssertion(Annotation( "ChEBI") "HOAc") AnnotationAssertion(Annotation( "ChEBI") "INS No. 260") AnnotationAssertion(Annotation( "ChEBI") "MeCO2H") AnnotationAssertion(Annotation( "ChEBI") "MeCOOH") AnnotationAssertion(Annotation( "ChemIDplus") "Methanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "acide acetique") AnnotationAssertion(Annotation( "ChEBI") "ethoic acid") AnnotationAssertion( "CHEBI:15366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (all-trans-retinoic acid) AnnotationAssertion( "A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+") AnnotationAssertion( "SHGAZHPCJJPHSC-YCNIQYBTSA-N") AnnotationAssertion( "300.43512") AnnotationAssertion( "300.20893") AnnotationAssertion( "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O") AnnotationAssertion( "CHEBI:45376") AnnotationAssertion( "CHEBI:8815") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2057223") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:302-79-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:302-79-4") AnnotationAssertion( "DrugBank:DB00755") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2722") AnnotationAssertion( "FooDB:FDB022710") AnnotationAssertion( "HMDB:HMDB0001852") AnnotationAssertion( "KEGG:C00777") AnnotationAssertion( "KEGG:D00094") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090019") AnnotationAssertion( "PDBeChem:REA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10022884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10970886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11073974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11214352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11332619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11343416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11437362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11556813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11722649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11896294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11904404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12958591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14581379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14605492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14627725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14704332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14705145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14978018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15194426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15318809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15327395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15359008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15376324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15476854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15537748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15539337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15675886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15839997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16569247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16685080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16688769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16720557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16819260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16847436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16920920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17073551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17166212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17204142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17447762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18052213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18085670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18162363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18183617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18318655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18322276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18400206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18404486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18440196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18678272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18800767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18819820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18977311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19018099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19112091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19427305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19587328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19597529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19814868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19841174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21898109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21924320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21993673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22134377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22244299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22261335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22514600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22532966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22538278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22741806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27759097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29492455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33662750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33820492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34050114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34050360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34091189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7501014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7704533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7961949") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2057223") AnnotationAssertion( "Wikipedia:Retinoic_acid") AnnotationAssertion( "Wikipedia:Tretinoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-retinoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(all-E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-all-trans-tetraenoic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2E,4E,6E,8E-tetraenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "AGN 100335") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acide retinoique (French)") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Altreno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Atralin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Avita") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Betarretin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Biacna") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cordes vas") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dermairol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Refissa") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Renova") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Retin-A") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Retisol-A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ro 1-5488") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Stieva-A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tretin M") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tri-luma") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Veltin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vesanoid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-(E)-retinoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "all-trans retinoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-beta-Retinoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-tretinoin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-vitamin A acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-vitamin A1 acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Retinoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "retinoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-retinoic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tretinoin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tretinoina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tretinoine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tretinoinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "vitamin A acid") AnnotationAssertion( "CHEBI:15367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "all-trans-retinoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (actinomycin) AnnotationAssertion( "A large group of antibiotics isolated from various species of Streptomyces and characterised by having a substituted phenoxazine ring linked to two cyclic heterodetic peptides.") AnnotationAssertion( "CHEBI:13723") AnnotationAssertion( "CHEBI:22220") AnnotationAssertion( "CHEBI:2445") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1402-38-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1402-38-6") AnnotationAssertion( "KEGG:C01775") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Actinomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "actinomycins") AnnotationAssertion( "CHEBI:15369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "actinomycin") SubClassOf( ) # Class: (5,6,7,8-tetrahydrobiopterin) AnnotationAssertion( "0") AnnotationAssertion( "C9H15N5O3") AnnotationAssertion( "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)") AnnotationAssertion( "FNKQXYHWGSIFBK-UHFFFAOYSA-N") AnnotationAssertion( "241.24730") AnnotationAssertion( "241.11749") AnnotationAssertion( "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1") AnnotationAssertion( "CHEBI:12074") AnnotationAssertion( "CHEBI:15219") AnnotationAssertion( "CHEBI:26902") AnnotationAssertion( "CHEBI:43063") AnnotationAssertion( "CHEBI:9480") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:544742") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17528-72-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17528-72-2") AnnotationAssertion( "DrugBank:DB00360") AnnotationAssertion( "KEGG:C00272") AnnotationAssertion( "PDBeChem:H4B") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydropteridin-4(3H)-one") AnnotationAssertion(Annotation( "PDBeChem") "5,6,7,8-TETRAHYDROBIOPTERIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6,7,8-Tetrahydrobiopterin") AnnotationAssertion(Annotation( "UniProt") "5,6,7,8-tetrahydrobiopterin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone") AnnotationAssertion(Annotation( "ChEBI") "BH4") AnnotationAssertion(Annotation( "ChemIDplus") "BH4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrahydrobiopterin") AnnotationAssertion( "CHEBI:15372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5,6,7,8-tetrahydrobiopterin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (water) AnnotationAssertion( "An oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms") AnnotationAssertion( "0") AnnotationAssertion( "H2O") AnnotationAssertion( "InChI=1S/H2O/h1H2") AnnotationAssertion( "XLYOFNOQVPJJNP-UHFFFAOYSA-N") AnnotationAssertion( "18.01530") AnnotationAssertion( "18.01056") AnnotationAssertion( "[H]O[H]") AnnotationAssertion( "CHEBI:10743") AnnotationAssertion( "CHEBI:13352") AnnotationAssertion( "CHEBI:27313") AnnotationAssertion( "CHEBI:42043") AnnotationAssertion( "CHEBI:42857") AnnotationAssertion( "CHEBI:43228") AnnotationAssertion( "CHEBI:44292") AnnotationAssertion( "CHEBI:44701") AnnotationAssertion( "CHEBI:44819") AnnotationAssertion( "CHEBI:5585") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587155") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7732-18-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7732-18-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7732-18-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:117") AnnotationAssertion( "HMDB:HMDB0002111") AnnotationAssertion( "KEGG:C00001") AnnotationAssertion( "KEGG:D00001") AnnotationAssertion( "MetaCyc:WATER") AnnotationAssertion( "MolBase:1") AnnotationAssertion( "PDBeChem:HOH") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587155") AnnotationAssertion( "Wikipedia:Water") AnnotationAssertion(Annotation( "PDBeChem") "WATER") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Water") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "water") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "BOUND WATER") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "H2O") AnnotationAssertion(Annotation( "UniProt") "H2O") AnnotationAssertion(Annotation( "ChEBI") "HOH") AnnotationAssertion(Annotation( "ChEBI") "Wasser") AnnotationAssertion(Annotation( "IUPAC") "[OH2]") AnnotationAssertion(Annotation( "ChEBI") "acqua") AnnotationAssertion(Annotation( "ChEBI") "agua") AnnotationAssertion(Annotation( "ChEBI") "aqua") AnnotationAssertion(Annotation( "IUPAC") "dihydridooxygen") AnnotationAssertion(Annotation( "IUPAC") "dihydrogen oxide") AnnotationAssertion(Annotation( "ChEBI") "eau") AnnotationAssertion(Annotation( "ChEBI") "hydrogen hydroxide") AnnotationAssertion( "CHEBI:15377") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "water") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (limonene) AnnotationAssertion( "A monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3") AnnotationAssertion( "XMGQYMWWDOXHJM-UHFFFAOYSA-N") AnnotationAssertion( "136.23404") AnnotationAssertion( "136.12520") AnnotationAssertion( "CC(=C)C1CCC(C)=CC1") AnnotationAssertion( "CHEBI:14506") AnnotationAssertion( "CHEBI:18466") AnnotationAssertion( "CHEBI:6463") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138-86-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138-86-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:138-86-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7705-14-8") AnnotationAssertion( "KEGG:C06078") AnnotationAssertion( "KNApSAcK:C00000823") AnnotationAssertion( "KNApSAcK:C00003043") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774123") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0626") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Limonene") AnnotationAssertion(Annotation( "UniProt") "limonene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "p-mentha-1,8-diene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUBMB") "(+-)-(RS)-limonene") AnnotationAssertion(Annotation( "ChEBI") "(+/-)-limonene") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-p-menthadiene") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-(1-methylethenyl)cyclohexene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-isopropenyl-1-methylcyclohexene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cajeputene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dipentene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kautschin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "dl-Limonene") AnnotationAssertion( "CHEBI:15384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "limonene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-ephedrine) AnnotationAssertion( "A phenethylamine alkaloid that is 2-phenylethanamine substituted by a methyl group at the amino nitrogen and a methyl and a hydroxy group at position 2 and 1 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-WPRPVWTQSA-N") AnnotationAssertion( "165.23220") AnnotationAssertion( "165.11536") AnnotationAssertion( "CN[C@@H](C)[C@H](O)c1ccccc1") AnnotationAssertion( "CHEBI:10776") AnnotationAssertion( "CHEBI:132176") AnnotationAssertion( "CHEBI:18483") AnnotationAssertion( "CHEBI:4801") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:299-42-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:299-42-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:299-42-3") AnnotationAssertion( "Chemspider:4856") AnnotationAssertion( "DrugBank:DB01364") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1024") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:261389") AnnotationAssertion( "KEGG:C01575") AnnotationAssertion( "KEGG:D00124") AnnotationAssertion( "KNApSAcK:C00001409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13359219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13809594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21465337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25660335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27662264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27846433") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2208730") AnnotationAssertion( "VSDB:2959") AnnotationAssertion( "Wikipedia:Ephedrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Ephedrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "L(-)-ephedrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Ephedrine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-erythro-2-(methylamino)-1-phenylpropan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "l-ephedrine") AnnotationAssertion( "CHEBI:15407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-ephedrine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-menthol) AnnotationAssertion( "A p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O") AnnotationAssertion( "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1") AnnotationAssertion( "NOOLISFMXDJSKH-KXUCPTDWSA-N") AnnotationAssertion( "156.26520") AnnotationAssertion( "156.15142") AnnotationAssertion( "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O") AnnotationAssertion( "CHEBI:101") AnnotationAssertion( "CHEBI:10779") AnnotationAssertion( "CHEBI:18493") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2216-51-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2216-51-5") AnnotationAssertion( "DrugBank:DB00825") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:934") AnnotationAssertion( "HMDB:HMDB0003352") AnnotationAssertion( "KEGG:C00400") AnnotationAssertion( "KEGG:D00064") AnnotationAssertion( "KNApSAcK:C00000810") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090001") AnnotationAssertion( "MetaCyc:--MENTHOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17021997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17498839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18640225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21353674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22218824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23800946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23963768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7974298") AnnotationAssertion( "Patent:CN101602651") AnnotationAssertion( "Patent:US2011313205") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1902293") AnnotationAssertion( "Wikipedia:Menthol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Menthol") AnnotationAssertion(Annotation( "UniProt") "(-)-menthol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(1R,3R,4S)-menthol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(1R,3R,4S)-(-)-menthol") AnnotationAssertion(Annotation( "ChemIDplus") "(1R-(1-alpha,2-beta,5-alpha))-5-methyl-2-(1-methylethyl)cyclohexanol") AnnotationAssertion(Annotation( "ChEBI") "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Menthol") AnnotationAssertion(Annotation( "ChEBI") "l-menthol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levomenthol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomenthol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomentholum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomentol") AnnotationAssertion( "CHEBI:15409") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-menthol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-adenosyl-L-methionine) AnnotationAssertion( "A sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H23N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-AIRLBKTGSA-O") AnnotationAssertion( "399.44500") AnnotationAssertion( "399.14452") AnnotationAssertion( "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12") AnnotationAssertion( "CHEBI:10786") AnnotationAssertion( "CHEBI:10833") AnnotationAssertion( "CHEBI:12742") AnnotationAssertion( "CHEBI:12757") AnnotationAssertion( "CHEBI:12760") AnnotationAssertion( "CHEBI:22036") AnnotationAssertion( "CHEBI:45607") AnnotationAssertion( "CHEBI:527887") AnnotationAssertion( "CHEBI:8946") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3576439") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29908-03-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29908-03-0") AnnotationAssertion( "COMe:MOL000172") AnnotationAssertion( "DrugBank:DB00118") AnnotationAssertion( "HMDB:HMDB0001185") AnnotationAssertion( "KEGG:C00019") AnnotationAssertion( "KNApSAcK:C00007347") AnnotationAssertion( "MetaCyc:S-ADENOSYLMETHIONINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11017945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3919754") AnnotationAssertion( "Wikipedia:S-Adenosyl_methionine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Adenosyl-L-methionine") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acylcarnitine") AnnotationAssertion(Annotation( "JCBN") "AdoMet") AnnotationAssertion(Annotation( "JCBN") "S-(5'-deoxyadenosin-5'-yl)-L-methionine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Adenosylmethionine") AnnotationAssertion(Annotation( "ChEBI") "S-adenosylmethionine") AnnotationAssertion(Annotation( "JCBN") "SAM") AnnotationAssertion(Annotation( "ChemIDplus") "SAMe") AnnotationAssertion(Annotation( "IUPAC") "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium") AnnotationAssertion( "CHEBI:15414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-adenosyl-L-methionine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ATP) AnnotationAssertion( "An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16N5O13P3") AnnotationAssertion( "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "ZKHQWZAMYRWXGA-KQYNXXCUSA-N") AnnotationAssertion( "507.18100") AnnotationAssertion( "506.99575") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:10789") AnnotationAssertion( "CHEBI:10841") AnnotationAssertion( "CHEBI:13236") AnnotationAssertion( "CHEBI:22249") AnnotationAssertion( "CHEBI:2359") AnnotationAssertion( "CHEBI:40938") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:73010") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-65-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-65-5") AnnotationAssertion( "DrugBank:DB00171") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:91") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:34857") AnnotationAssertion( "HMDB:HMDB0000538") AnnotationAssertion( "KEGG:C00002") AnnotationAssertion( "KEGG:D08646") AnnotationAssertion( "KNApSAcK:C00001491") AnnotationAssertion( "PDBeChem:ATP") AnnotationAssertion( "Patent:US3079379") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:73010") AnnotationAssertion( "Wikipedia:Adenosine_triphosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ATP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-(tetrahydrogen triphosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ADENOSINE-5'-TRIPHOSPHATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosine 5'-triphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Adenosine triphosphate") AnnotationAssertion(Annotation( "IUPAC") "H4atp") AnnotationAssertion( "CHEBI:15422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ATP") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycine) AnnotationAssertion( "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)") AnnotationAssertion( "DHMQDGOQFOQNFH-UHFFFAOYSA-N") AnnotationAssertion( "75.06664") AnnotationAssertion( "75.03203") AnnotationAssertion( "NCC(O)=O") AnnotationAssertion( "CHEBI:10792") AnnotationAssertion( "CHEBI:14344") AnnotationAssertion( "CHEBI:24368") AnnotationAssertion( "CHEBI:42964") AnnotationAssertion( "CHEBI:5460") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635782") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-40-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-40-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-40-6") AnnotationAssertion( "DrugBank:DB00145") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1319") AnnotationAssertion( "ECMDB:ECMDB00123") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1808") AnnotationAssertion( "HMDB:HMDB0000123") AnnotationAssertion( "KEGG:C00037") AnnotationAssertion( "KEGG:D00011") AnnotationAssertion( "KNApSAcK:C00001361") AnnotationAssertion( "MetaCyc:GLY") AnnotationAssertion( "PDBeChem:GLY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11019925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11174716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11542461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11806864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12631515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12754315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12770151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12921899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15331688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15388434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15710237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16105183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16151895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16214212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16417482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16444815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16664855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16918424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16986325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16998855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17154252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17383967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17582620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17970719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18079355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18396796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18440992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18593588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18816054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18840508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19028609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19120667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19449910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19526731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19544666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19738917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19916621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19924257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21751272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22044190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22293292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22401276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22434786") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635782") AnnotationAssertion( "Wikipedia:Glycine") AnnotationAssertion( "YMDB:YMDB00016") AnnotationAssertion(Annotation( "PDBeChem") "GLYCINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aminoacetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminoacetic acid") AnnotationAssertion(Annotation( "ChEBI") "Aminoessigsaeure") AnnotationAssertion(Annotation( "ChEBI") "G") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gly") AnnotationAssertion(Annotation( "ChemIDplus") "Glycin") AnnotationAssertion(Annotation( "ChemIDplus") "Glycocoll") AnnotationAssertion(Annotation( "ChEBI") "Glykokoll") AnnotationAssertion(Annotation( "ChEBI") "Glyzin") AnnotationAssertion(Annotation( "IUPAC") "H2N-CH2-COOH") AnnotationAssertion(Annotation( "IUPAC") "Hgly") AnnotationAssertion(Annotation( "ChemIDplus") "Leimzucker") AnnotationAssertion(Annotation( "ChEBI") "aminoethanoic acid") AnnotationAssertion(Annotation( "JCBN") "aminoethanoic acid") AnnotationAssertion( "CHEBI:15428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxylamine) AnnotationAssertion( "The simplest hydroxylamine, consisting of ammonia bearing a hydroxy substituent. It is an intermediate in the biological nitrification by microbes like bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "H3NO") AnnotationAssertion( "InChI=1S/H3NO/c1-2/h2H,1H2") AnnotationAssertion( "AVXURJPOCDRRFD-UHFFFAOYSA-N") AnnotationAssertion( "33.02996") AnnotationAssertion( "33.02146") AnnotationAssertion( "NO") AnnotationAssertion( "CHEBI:10793") AnnotationAssertion( "CHEBI:14421") AnnotationAssertion( "CHEBI:24708") AnnotationAssertion( "CHEBI:43221") AnnotationAssertion( "CHEBI:5806") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7803-49-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7803-49-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7803-49-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:478") AnnotationAssertion( "HMDB:HMDB0003338") AnnotationAssertion( "KEGG:C00192") AnnotationAssertion( "MetaCyc:HYDROXYLAMINE") AnnotationAssertion( "PDBeChem:HOA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11053303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11160411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11226629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11750265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12962703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17385063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18399918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18515490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21185448") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587190") AnnotationAssertion( "Wikipedia:Hydroxylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridohydroxidonitrogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxylamine") AnnotationAssertion(Annotation( "UniProt") "hydroxylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2NHO") AnnotationAssertion(Annotation( "PDBeChem") "HYDROXYAMINE") AnnotationAssertion(Annotation( "ChEBI") "Hydroxylamin") AnnotationAssertion(Annotation( "IUPAC") "[NH2OH]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "oxyammonia") AnnotationAssertion( "CHEBI:15429") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxylamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protoporphyrin) AnnotationAssertion( "A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins.") AnnotationAssertion( "0") AnnotationAssertion( "C34H34N4O4") AnnotationAssertion( "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-") AnnotationAssertion( "KSFOVUSSGSKXFI-UJJXFSCMSA-N") AnnotationAssertion( "562.65832") AnnotationAssertion( "562.25801") AnnotationAssertion( "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O") AnnotationAssertion( "CHEBI:14959") AnnotationAssertion( "CHEBI:14960") AnnotationAssertion( "CHEBI:14961") AnnotationAssertion( "CHEBI:26358") AnnotationAssertion( "CHEBI:8592") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635160") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635161") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:553-12-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:553-12-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:553-12-8") AnnotationAssertion( "DrugBank:DB02285") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3500") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:251232") AnnotationAssertion( "HMDB:HMDB0000241") AnnotationAssertion( "KEGG:C02191") AnnotationAssertion( "KNApSAcK:C00007370") AnnotationAssertion( "MetaCyc:PROTOPORPHYRIN_IX") AnnotationAssertion( "PDBeChem:PP9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19005892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20961864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21146529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21167148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21668870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21760730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21913427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23533060") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:380795") AnnotationAssertion( "Wikipedia:Protoporphyrin_IX") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protoporphyrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid") AnnotationAssertion(Annotation( "IUPAC") "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid") AnnotationAssertion(Annotation( "IUPAC") "H2ppIX") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Kammerer's prophyrin") AnnotationAssertion(Annotation( "PDBeChem") "PROTOPORPHYRIN IX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Porphyrinogen IX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protoporphyrin IX") AnnotationAssertion(Annotation( "ChemIDplus") "ooporphyrin") AnnotationAssertion( "CHEBI:15430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protoporphyrin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (squalene) AnnotationAssertion( "A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C30H50") AnnotationAssertion( "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+") AnnotationAssertion( "YYGNTYWPHWGJRM-AAJYLUCBSA-N") AnnotationAssertion( "410.730") AnnotationAssertion( "410.39125") AnnotationAssertion( "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C") AnnotationAssertion( "CHEBI:10795") AnnotationAssertion( "CHEBI:10843") AnnotationAssertion( "CHEBI:15104") AnnotationAssertion( "CHEBI:26746") AnnotationAssertion( "CHEBI:9245") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1728920") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-02-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-02-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-02-4") AnnotationAssertion( "HMDB:HMDB0000256") AnnotationAssertion( "KEGG:C00751") AnnotationAssertion( "KNApSAcK:C00003755") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0106010002") AnnotationAssertion( "MetaCyc:SQUALENE") AnnotationAssertion( "PDBeChem:SQL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23625688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25286851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25286853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25987292") AnnotationAssertion( "Wikipedia:Squalene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Squalene") AnnotationAssertion(Annotation( "UniProt") "squalene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spinacene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Supraene") AnnotationAssertion( "CHEBI:15440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "squalene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inulin) AnnotationAssertion( "(C12H20O11)n") AnnotationAssertion( "CHEBI:10799") AnnotationAssertion( "CHEBI:10845") AnnotationAssertion( "CHEBI:169") AnnotationAssertion( "CHEBI:18519") AnnotationAssertion( "CHEBI:24854") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-80-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-80-5") AnnotationAssertion( "DrugBank:DB00638") AnnotationAssertion( "KEGG:C03323") AnnotationAssertion( "KEGG:D00171") AnnotationAssertion( "KEGG:G10497") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2->1)-beta-D-fructofuranan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Inulin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,2-beta-D-Fructosyl)n") AnnotationAssertion(Annotation( "IUBMB") "(1,2-beta-D-fructosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2,1-beta-D-Fructosyl)n") AnnotationAssertion(Annotation( "IUBMB") "(2,1-beta-D-fructosyl)n") AnnotationAssertion( "CHEBI:15443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inulin") SubClassOf( ) # Class: (prostaglandin E1) AnnotationAssertion( "0") AnnotationAssertion( "C20H34O5") AnnotationAssertion( "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1") AnnotationAssertion( "GMVPRGQOIOIIMI-DWKJAMRDSA-N") AnnotationAssertion( "354.48096") AnnotationAssertion( "354.24062") AnnotationAssertion( "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O") AnnotationAssertion( "CHEBI:10820") AnnotationAssertion( "CHEBI:142") AnnotationAssertion( "CHEBI:26322") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2061617") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:745-65-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:745-65-3") AnnotationAssertion( "DrugBank:DB00770") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:138") AnnotationAssertion( "HMDB:HMDB0001442") AnnotationAssertion( "KEGG:C04741") AnnotationAssertion( "KEGG:D00180") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03010134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15295081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18176061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7732902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2061617") AnnotationAssertion( "Wikipedia:Prostaglandin_E1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostaglandin E1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate") AnnotationAssertion(Annotation( "ChemIDplus") "11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alprostadil") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Befar") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Caverject") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Edex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Muse") AnnotationAssertion(Annotation( "ChemIDplus") "PGE-1") AnnotationAssertion(Annotation( "ChEBI") "PGE1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PGE1") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Prostin VR") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alprostadil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alprostadil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alprostadilum") AnnotationAssertion( "CHEBI:15544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin E1") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin E2) AnnotationAssertion( "Prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins.") AnnotationAssertion( "0") AnnotationAssertion( "C20H32O5") AnnotationAssertion( "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1") AnnotationAssertion( "XEYBRNLFEZDVAW-ARSRFYASSA-N") AnnotationAssertion( "352.471") AnnotationAssertion( "352.22497") AnnotationAssertion( "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC(O)=O") AnnotationAssertion( "CHEBI:10910") AnnotationAssertion( "CHEBI:10911") AnnotationAssertion( "CHEBI:114125") AnnotationAssertion( "CHEBI:26323") AnnotationAssertion( "CHEBI:4625") AnnotationAssertion( "CHEBI:8512") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2224724") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:363-24-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:363-24-6") AnnotationAssertion( "DrugBank:DB00917") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:913") AnnotationAssertion( "FooDB:FDB022498") AnnotationAssertion( "HMDB:HMDB0001220") AnnotationAssertion( "KEGG:C00584") AnnotationAssertion( "KEGG:D00079") AnnotationAssertion( "LINCS:LSM-42919") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03010003") AnnotationAssertion( "PDBeChem:P2E") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11279302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12746806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12859290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14499495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14535055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14703707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15661432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16405508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16787416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16978535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20671299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2403792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24501112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32898608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33271839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33559528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33685091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33715333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33782420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33811074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33958485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34065827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34071686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34102274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6317292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7224729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:74611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7836930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9276764") AnnotationAssertion( "Patent:DE2011969") AnnotationAssertion( "Patent:GB851827") AnnotationAssertion( "Patent:NL6505799") AnnotationAssertion( "Patent:US3598858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2224724") AnnotationAssertion( "Wikipedia:Prostaglandin_E2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostaglandin E2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(15S)-prostaglandin E2") AnnotationAssertion(Annotation( "ChemIDplus") "(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate") AnnotationAssertion(Annotation( "ChemIDplus") "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid") AnnotationAssertion(Annotation( "ChEMBL") "(Z)-7-((1R,2R,3R)-3-hydroxy-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxocyclopentyl)hept-5-enoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cervidil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cerviprime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cerviprost") AnnotationAssertion(Annotation( "ChemIDplus") "Dinoproston") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Enzaprost E") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Glandin-E2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minprositin E2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minprostin E2") AnnotationAssertion(Annotation( "ChemIDplus") "PGE2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PGE2") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Prepidil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Propess") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Prostarmon E") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Prostenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Prostin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Prostin E2") AnnotationAssertion(Annotation( "ChemIDplus") "U 12062") AnnotationAssertion(Annotation( "ChemIDplus") "U-12,062") AnnotationAssertion(Annotation( "ChemIDplus") "U-12062") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dinoprostona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dinoprostone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dinoprostonum") AnnotationAssertion( "CHEBI:15551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin E2") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin I2) AnnotationAssertion( "0") AnnotationAssertion( "C20H32O5") AnnotationAssertion( "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1") AnnotationAssertion( "KAQKFAOMNZTLHT-OZUDYXHBSA-N") AnnotationAssertion( "352.46508") AnnotationAssertion( "352.22497") AnnotationAssertion( "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC(O)=O") AnnotationAssertion( "CHEBI:10912") AnnotationAssertion( "CHEBI:245") AnnotationAssertion( "CHEBI:26331") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1690090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35121-78-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:35121-78-9") AnnotationAssertion( "DrugBank:DB01240") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1034") AnnotationAssertion( "KEGG:C01312") AnnotationAssertion( "KEGG:D00106") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03010087") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostaglandin I2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate") AnnotationAssertion(Annotation( "ChemIDplus") "(5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Epoprostenol") AnnotationAssertion(Annotation( "ChemIDplus") "Flolan") AnnotationAssertion(Annotation( "ChEBI") "PGI2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PGI2") AnnotationAssertion(Annotation( "ChemIDplus") "PGX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostacyclin") AnnotationAssertion(Annotation( "ChemIDplus") "Vasocyclin") AnnotationAssertion(Annotation( "ChemIDplus") "prostaglandin X") AnnotationAssertion( "CHEBI:15552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin I2") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin F2alpha) AnnotationAssertion( "A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor.") AnnotationAssertion( "0") AnnotationAssertion( "C20H34O5") AnnotationAssertion( "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1") AnnotationAssertion( "PXGPLTODNUVGFL-YNNPMVKQSA-N") AnnotationAssertion( "354.48100") AnnotationAssertion( "354.24062") AnnotationAssertion( "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O") AnnotationAssertion( "CHEBI:10913") AnnotationAssertion( "CHEBI:26327") AnnotationAssertion( "CHEBI:8516") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2225571") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:551-11-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:551-11-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:912") AnnotationAssertion( "HMDB:HMDB0001139") AnnotationAssertion( "KEGG:C00639") AnnotationAssertion( "KEGG:D00081") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03010002") AnnotationAssertion( "MetaCyc:5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11438482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23807981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2225571") AnnotationAssertion( "VSDB:1803") AnnotationAssertion( "Wikipedia:Dinoprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostaglandin F2alpha") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-Prostaglandin F2a") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9a,11a-PGF2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amoglandin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclosin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dinoprost") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enzaprost") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enzaprost F") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PGF2a") AnnotationAssertion(Annotation( "ChEBI") "PGF2alpha") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Panacelan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostaglandin F2a") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostin F 2 alpha") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protamodin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "U 14583") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dinoprost") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dinoprosta") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dinoprostum") AnnotationAssertion(Annotation( "ChemIDplus") "l-PGF2-alpha") AnnotationAssertion(Annotation( "ChemIDplus") "l-Prostaglandin F2-alpha") AnnotationAssertion( "CHEBI:15553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin F2alpha") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alanine) AnnotationAssertion( "The D-enantiomer of alanine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UWTATZPHSA-N") AnnotationAssertion( "89.09322") AnnotationAssertion( "89.04768") AnnotationAssertion( "C[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:10840") AnnotationAssertion( "CHEBI:12899") AnnotationAssertion( "CHEBI:20893") AnnotationAssertion( "CHEBI:4087") AnnotationAssertion( "CHEBI:41756") AnnotationAssertion( "CHEBI:41798") AnnotationAssertion( "CHEBI:41848") AnnotationAssertion( "CHEBI:41877") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720249") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:338-69-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:338-69-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:338-69-2") AnnotationAssertion( "DrugBank:DB01786") AnnotationAssertion( "ECMDB:ECMDB01310") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82157") AnnotationAssertion( "HMDB:HMDB0001310") AnnotationAssertion( "KEGG:C00133") AnnotationAssertion( "KNApSAcK:C00019654") AnnotationAssertion( "MetaCyc:D-ALANINE") AnnotationAssertion( "PDBeChem:DAL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10977898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1450921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22005737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22123251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22313760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3275662") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720249") AnnotationAssertion( "YMDB:YMDB00993") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-alanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-aminopropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-aminopropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-alanine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminopropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Ala") AnnotationAssertion(Annotation( "ChEBI") "D-Alanin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-alpha-alanine") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-aminopropionic acid") AnnotationAssertion(Annotation( "PDBeChem") "DAL") AnnotationAssertion( "CHEBI:15570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alanine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tripeptide zwitterion) AnnotationAssertion( "A peptide zwitterion obtained from the tranfer of a proton from the carboxy group to the amino group of any tripeptide. It contains an equal number of positively-charged and negatively-charged functional groups. Major structure at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8N3O4R3") AnnotationAssertion( "186.146") AnnotationAssertion( "186.05148") AnnotationAssertion( "C(=O)([C@@H]([NH3+])*)N[C@H](C(=O)N[C@H](C(=O)[O-])*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-amino acid tripeptide zwitterion") AnnotationAssertion(Annotation( "ChEBI") "L-amino acid tripeptide zwitterions") AnnotationAssertion(Annotation( "ChEBI") "amino acid tripeptide zwitterion") AnnotationAssertion(Annotation( "ChEBI") "amino acid tripeptide zwitterions") AnnotationAssertion(Annotation( "UniProt") "an L-amino acid tripeptide") AnnotationAssertion( "CHEBI:155837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tripeptide zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malate(2-)) AnnotationAssertion( "A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O5") AnnotationAssertion( "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2") AnnotationAssertion( "BJEPYKJPYRNKOW-UHFFFAOYSA-L") AnnotationAssertion( "132.07156") AnnotationAssertion( "132.00697") AnnotationAssertion( "OC(CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:14556") AnnotationAssertion( "CHEBI:25114") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3664410") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149-61-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327305") AnnotationAssertion( "KEGG:C00711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3664410") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxybutanedioic acid, ion(2-)") AnnotationAssertion(Annotation( "IUPAC") "mal") AnnotationAssertion(Annotation( "UniProt") "malate") AnnotationAssertion(Annotation( "ChEBI") "malate anion") AnnotationAssertion(Annotation( "ChEBI") "malate dianion") AnnotationAssertion( "CHEBI:15595") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-leucine) AnnotationAssertion( "The L-enantiomer of leucine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-YFKPBYRVSA-N") AnnotationAssertion( "131.17296") AnnotationAssertion( "131.09463") AnnotationAssertion( "CC(C)C[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:10866") AnnotationAssertion( "CHEBI:13131") AnnotationAssertion( "CHEBI:21348") AnnotationAssertion( "CHEBI:43646") AnnotationAssertion( "CHEBI:43695") AnnotationAssertion( "CHEBI:43733") AnnotationAssertion( "CHEBI:43814") AnnotationAssertion( "CHEBI:6260") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721722") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-90-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-90-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:61-90-5") AnnotationAssertion( "DrugBank:DB00149") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1557") AnnotationAssertion( "ECMDB:ECMDB00687") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50204") AnnotationAssertion( "HMDB:HMDB0000687") AnnotationAssertion( "KEGG:C00123") AnnotationAssertion( "KEGG:D00030") AnnotationAssertion( "KNApSAcK:C00001377") AnnotationAssertion( "MetaCyc:LEU") AnnotationAssertion( "PDBeChem:LEU_LFOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17609475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24206068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24333966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8798704") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721722") AnnotationAssertion( "Wikipedia:Leucine") AnnotationAssertion( "YMDB:YMDB00387") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Leucine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-leucine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-4-methylpentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2S)-alpha-2-Amino-4-methylvaleric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2S)-alpha-Leucine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(+)-leucine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-leucine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-4-methylvaleric acid") AnnotationAssertion(Annotation( "ChEBI") "L") AnnotationAssertion(Annotation( "ChEBI") "L-Leucin") AnnotationAssertion(Annotation( "ChEBI") "L-Leuzin") AnnotationAssertion(Annotation( "PDBeChem") "LEUCINE") AnnotationAssertion(Annotation( "ChEBI") "Leu") AnnotationAssertion( "CHEBI:15603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-leucine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lumefantrine) AnnotationAssertion( "A member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria.") AnnotationAssertion( "0") AnnotationAssertion( "C30H32Cl3NO") AnnotationAssertion( "InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-") AnnotationAssertion( "DYLGFOYVTXJFJP-MYYYXRDXSA-N") AnnotationAssertion( "528.94000") AnnotationAssertion( "527.15495") AnnotationAssertion( "CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8811003") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82186-77-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:82186-77-4") AnnotationAssertion( "DrugBank:DB06708") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1617") AnnotationAssertion( "KEGG:D03821") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12565929") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12699750") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12798326") AnnotationAssertion( "Wikipedia:Lumefantrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol") AnnotationAssertion(Annotation( "ChEMBL") "2-Dibutylamino-1-[2,7-dichloro-9-(4-chloro-benzylidene)-9H-fluoren-4-yl]-ethanol") AnnotationAssertion(Annotation( "ChEMBL") "2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Benflumetol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lumefantrine") AnnotationAssertion(Annotation( "ChemIDplus") "dl-Benflumelol") AnnotationAssertion( "CHEBI:156095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lumefantrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sarcosine) AnnotationAssertion( "A N-alkylglycine that is the N-methyl derivative of glycine. It is an intermediate in the metabolic pathway of glycine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)") AnnotationAssertion( "FSYKKLYZXJSNPZ-UHFFFAOYSA-N") AnnotationAssertion( "89.09322") AnnotationAssertion( "89.04768") AnnotationAssertion( "CNCC(O)=O") AnnotationAssertion( "CHEBI:10876") AnnotationAssertion( "CHEBI:12609") AnnotationAssertion( "CHEBI:15065") AnnotationAssertion( "CHEBI:21765") AnnotationAssertion( "CHEBI:45381") AnnotationAssertion( "CHEBI:45442") AnnotationAssertion( "CHEBI:45531") AnnotationAssertion( "CHEBI:45614") AnnotationAssertion( "CHEBI:9029") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1699442") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-97-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-97-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-97-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2018") AnnotationAssertion( "HMDB:HMDB0000271") AnnotationAssertion( "KEGG:C00213") AnnotationAssertion( "MetaCyc:SARCOSINE") AnnotationAssertion( "PDBeChem:SAR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11272730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11850512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15023571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15331688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16154544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17095900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17901997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19433577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19577367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19619564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19944746") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1699442") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0135") AnnotationAssertion( "Wikipedia:Sarcosine") AnnotationAssertion(Annotation( "PDBeChem") "SARCOSINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sarcosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sarcosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(methylamino)acetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(methylamino)ethanoic acid") AnnotationAssertion(Annotation( "ChEBI") "L-sarcosine") AnnotationAssertion(Annotation( "ChEBI") "MeGly") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Methylglycine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methylaminoacetic acid") AnnotationAssertion(Annotation( "IUPAC") "Sar") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylaminoacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "sarcosinic acid") AnnotationAssertion( "CHEBI:15611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sarcosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-adenosyl-D-methionine) AnnotationAssertion( "+1") AnnotationAssertion( "C15H23N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8-,10-,11-,14-,27?/m1/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-XCPQSEKJSA-O") AnnotationAssertion( "399.450") AnnotationAssertion( "399.14452") AnnotationAssertion( "[S+](C[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(CC[C@@H](N)C(O)=O)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:156255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-adenosyl-D-methionine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-formyltetrahydrofolic acid) AnnotationAssertion( "A formyltetrahydrofolic acid in which the formyl group is located at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C20H23N7O7") AnnotationAssertion( "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1") AnnotationAssertion( "VVIAGPKUTFNRDU-ABLWVSNPSA-N") AnnotationAssertion( "473.43930") AnnotationAssertion( "473.16590") AnnotationAssertion( "[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12") AnnotationAssertion( "CHEBI:12127") AnnotationAssertion( "CHEBI:18607") AnnotationAssertion( "CHEBI:2057") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-05-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-05-9") AnnotationAssertion( "DrugBank:DB03256") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1232") AnnotationAssertion( "KEGG:C03479") AnnotationAssertion( "KEGG:D07986") AnnotationAssertion( "LINCS:LSM-5146") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101688") AnnotationAssertion( "Wikipedia:Folinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-({[2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5-formyl-5,6,7,8-tetrahydropteroyl)glutamate") AnnotationAssertion(Annotation( "ChemIDplus") "10-Formyl-7,8-dihydrofolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-Formyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-Formyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Formyltetrahydrofolate") AnnotationAssertion(Annotation( "ChemIDplus") "Acide folinique") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Folinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leucovorin") AnnotationAssertion(Annotation( "ChemIDplus") "Leucovorinum") AnnotationAssertion(Annotation( "ChEBI") "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N5-Formyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N5-Formyltetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "folinate") AnnotationAssertion( "CHEBI:15640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-formyltetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methyltetrahydrofolic acid) AnnotationAssertion( "A tetrahydrofolic acid that is 5,6,7,8-tetrahydrofolic acid substituted by a methyl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25N7O6") AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1") AnnotationAssertion( "ZNOVTXRBGFNYRX-ABLWVSNPSA-N") AnnotationAssertion( "459.463") AnnotationAssertion( "459.18663") AnnotationAssertion( "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2") AnnotationAssertion( "CHEBI:12146") AnnotationAssertion( "CHEBI:182992") AnnotationAssertion( "CHEBI:2097") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606335060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-35-0") AnnotationAssertion( "Chemspider:8001181") AnnotationAssertion( "DrugBank:DB04789") AnnotationAssertion( "FooDB:FDB022600") AnnotationAssertion( "HMDB:HMDB0001396") AnnotationAssertion( "KEGG:C00440") AnnotationAssertion( "KNApSAcK:C00007252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10993519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11816560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15094208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15173401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15717023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16310391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16429378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1683972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17176169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18160726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1969014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2445472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32170863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34311437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34886014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6609768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8031869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8613033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9101216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9870205") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "5-methyl-5,6,7,8-tetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "5-methyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "5-methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid") AnnotationAssertion(Annotation( "ChEBI") "5-methyl-THF") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-methyltetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "5-methyltetrahydropteroylglutamic acid") AnnotationAssertion(Annotation( "HMDB") "N(5)-methyl-tetrahydrofolate") AnnotationAssertion(Annotation( "HMDB") "N(5)-methyl-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "N(5)-methyltetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid") AnnotationAssertion(Annotation( "ChEBI") "N-methyltetrahydrofolate") AnnotationAssertion(Annotation( "DrugBank") "N-methyltetrahydrofolic acid") AnnotationAssertion( "CHEBI:15641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methyltetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclobutanes) AnnotationAssertion( "Cyclobutane and its derivatives formed by substitution.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:156473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutanes") SubClassOf( ) # Class: (phloxine O) AnnotationAssertion( "A xanthene dye that is fluorescein in which the hydrogens at positions 2',4',5' and 7' are replaced by bromo groups, and the hydrogens at positions 4,5,6 and 7 are replaced by chloro groups. It is a red synthetic pigment which is widely used in colored cosmetics (e.g. lipsticks and blushers).") AnnotationAssertion( "0") AnnotationAssertion( "C20H4Br4Cl4O5") AnnotationAssertion( "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H") AnnotationAssertion( "ZYIBVBKZZZDFOY-UHFFFAOYSA-N") AnnotationAssertion( "785.660") AnnotationAssertion( "779.55464") AnnotationAssertion( "OC1=C(Br)C2=C(C=C1Br)C1(OC(=O)C3=C1C(Cl)=C(Cl)C(Cl)=C3Cl)C1=CC(Br)=C(O)C(Br)=C1O2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13473-26-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12924789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16494889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24646430") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29310423") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-3H-spiro[[2]benzofuran-1,9'-xanthen]-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one") AnnotationAssertion(Annotation( "ChEBI") "2',4',5',7'-tetrabromo-4,5,6,7-tetrachlorofluorescein") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 45410A") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. solvent red 48") AnnotationAssertion(Annotation( "ChemIDplus") "CI 45410:1") AnnotationAssertion(Annotation( "ChEBI") "CI Solvent Red 48") AnnotationAssertion(Annotation( "ChemIDplus") "D & C red No. 27") AnnotationAssertion(Annotation( "ChemIDplus") "D and C red No. 27") AnnotationAssertion(Annotation( "ChemIDplus") "Japan red 218") AnnotationAssertion(Annotation( "ChemIDplus") "acid phloxine PB") AnnotationAssertion(Annotation( "ChemIDplus") "phloxine BBN supra") AnnotationAssertion(Annotation( "ChemIDplus") "red No. 218") AnnotationAssertion(Annotation( "ChemIDplus") "solvent red 48") AnnotationAssertion( "CHEBI:156496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phloxine O") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-toloxatone) AnnotationAssertion( "The (R)-enantiomer of toloxatone.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO3") AnnotationAssertion( "InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m1/s1") AnnotationAssertion( "MXUNKHLAEDCYJL-SNVBAGLBSA-N") AnnotationAssertion( "207.229") AnnotationAssertion( "207.08954") AnnotationAssertion( "[H][C@]1(CO)CN(C(=O)O1)C1=CC(C)=CC=C1") AnnotationAssertion(Annotation( "ChEBI") "CAS:148278-79-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R)-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "R-toloxatone") AnnotationAssertion( "CHEBI:156573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-toloxatone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-toloxatone) AnnotationAssertion( "The (S)-enantiomer of toloxatone.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO3") AnnotationAssertion( "InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3/t10-/m0/s1") AnnotationAssertion( "MXUNKHLAEDCYJL-JTQLQIEISA-N") AnnotationAssertion( "207.229") AnnotationAssertion( "207.08954") AnnotationAssertion( "[H][C@@]1(CO)CN(C(=O)O1)C1=CC(C)=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S)-5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S-toloxatone") AnnotationAssertion( "CHEBI:156574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-toloxatone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one) AnnotationAssertion( "A member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO3") AnnotationAssertion( "InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3") AnnotationAssertion( "MXUNKHLAEDCYJL-UHFFFAOYSA-N") AnnotationAssertion( "207.229") AnnotationAssertion( "207.08954") AnnotationAssertion( "CC1=CC=CC(=C1)N1CC(CO)OC1=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-(hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxymethyl-3-(m-tolyl)-2-oxazolidinone") AnnotationAssertion( "CHEBI:156575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((1R,2S)-ritodrine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:156576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-ritodrine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R)-ritodrine) AnnotationAssertion( "A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1S,2R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO3") AnnotationAssertion( "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m1/s1") AnnotationAssertion( "IOVGROKTTNBUGK-SJKOYZFVSA-N") AnnotationAssertion( "287.359") AnnotationAssertion( "287.15214") AnnotationAssertion( "C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23954364") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1S,2R)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-erythro-1-(p-hydroxyphenyl)-2-[2-(p-hydroxyphenyl)ethylamino]-1-propanol") AnnotationAssertion(Annotation( "ChEBI") "(+)-ritodrine") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R)-2-(4-hydroxyphenethylamino)-1-(4-hydroxyphenyl)-1-propanol") AnnotationAssertion( "CHEBI:156577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R)-ritodrine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tartaric acid) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-JCYAYHJZSA-N") AnnotationAssertion( "150.08684") AnnotationAssertion( "150.01644") AnnotationAssertion( "O[C@H]([C@@H](O)C(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:18710") AnnotationAssertion( "CHEBI:358") AnnotationAssertion( "CHEBI:45866") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725147") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4231301") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:526-83-0") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-69-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-69-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:87-69-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2566") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82690") AnnotationAssertion( "KEGG:C00898") AnnotationAssertion( "PDBeChem:TLA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-2,3-dihydroxybutanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Tartaric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(R,R)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-L-tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-Tartaric acid") AnnotationAssertion(Annotation( "ChEBI") "(+)-Weinsaeure") AnnotationAssertion(Annotation( "IUPAC") "(+)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "(2R,3R)-2,3-Dihydroxybernsteinsaeure") AnnotationAssertion(Annotation( "ChEBI") "(2R,3R)-2,3-dihydroxysuccinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2R,3R)-Tartaric acid") AnnotationAssertion(Annotation( "IUPAC") "(2R,3R)-tartaric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R,R)-(+)-tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R,R)-Tartaric acid") AnnotationAssertion(Annotation( "PDBeChem") "L(+)-TARTARIC ACID") AnnotationAssertion(Annotation( "IUPAC") "L-threaric acid") AnnotationAssertion(Annotation( "ChEBI") "Rechtsweinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "Weinsteinsaeure") AnnotationAssertion( "CHEBI:15671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tartaric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tartaric acid) AnnotationAssertion( "The D-enantiomer of tartaric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-LWMBPPNESA-N") AnnotationAssertion( "150.08684") AnnotationAssertion( "150.01644") AnnotationAssertion( "O[C@@H]([C@H](O)C(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:18806") AnnotationAssertion( "CHEBI:446") AnnotationAssertion( "CHEBI:45873") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725145") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4666810") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-71-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147-71-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:147-71-7") AnnotationAssertion( "DrugBank:DB01694") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50225") AnnotationAssertion( "HMDB:HMDB0029878") AnnotationAssertion( "KEGG:C02107") AnnotationAssertion( "MetaCyc:D-TARTRATE") AnnotationAssertion( "PDBeChem:TAR") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725145") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-2,3-dihydroxybutanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Tartaric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(S,S)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-D-tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Tartaric acid") AnnotationAssertion(Annotation( "ChEBI") "(-)-Weinsaeure") AnnotationAssertion(Annotation( "IUPAC") "(-)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3S)-(-)-tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2S,3S)-Tartaric acid") AnnotationAssertion(Annotation( "IUPAC") "(2S,3S)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S,S)-(-)-tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S,S)-Tartaric acid") AnnotationAssertion(Annotation( "PDBeChem") "D(-)-TARTARIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-tartaric acid") AnnotationAssertion(Annotation( "IUPAC") "D-threaric acid") AnnotationAssertion(Annotation( "ChEBI") "Linksweinsaeure") AnnotationAssertion( "CHEBI:15672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tartaric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,3-dihydroxybutanedioic acid) AnnotationAssertion( "A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)") AnnotationAssertion( "FEWJPZIEWOKRBE-UHFFFAOYSA-N") AnnotationAssertion( "150.08684") AnnotationAssertion( "150.01644") AnnotationAssertion( "OC(C(O)C(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:9404") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-69-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27021") AnnotationAssertion( "KEGG:C00898") AnnotationAssertion( "KEGG:D00103") AnnotationAssertion( "KNApSAcK:C00001206") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:510169") AnnotationAssertion( "Wikipedia:Tartaric_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxybutanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-Tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2R,3R)-Tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R,R)-Tartrate") AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroxysuccinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Tartaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tartaric acid") AnnotationAssertion( "CHEBI:15674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-dihydroxybutanedioic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allantoin) AnnotationAssertion( "An imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N4O3") AnnotationAssertion( "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)") AnnotationAssertion( "POJWUDADGALRAB-UHFFFAOYSA-N") AnnotationAssertion( "158.11560") AnnotationAssertion( "158.04399") AnnotationAssertion( "NC(=O)NC1NC(=O)NC1=O") AnnotationAssertion( "CHEBI:13761") AnnotationAssertion( "CHEBI:22354") AnnotationAssertion( "CHEBI:2594") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97-59-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97-59-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:97-59-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4268") AnnotationAssertion( "HMDB:HMDB0000462") AnnotationAssertion( "KEGG:C01551") AnnotationAssertion( "KEGG:D00121") AnnotationAssertion( "KNApSAcK:C00007468") AnnotationAssertion( "LINCS:LSM-5190") AnnotationAssertion( "MetaCyc:ALLANTOIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11157020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14619112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion( "Patent:US2158098") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:83514") AnnotationAssertion( "Wikipedia:Allantoin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Allantoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,5-dioxoimidazolidin-4-yl)urea") AnnotationAssertion(Annotation( "UniProt") "allantoin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2,5-Dioxo-4-imidazolidinyl)urea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,5-Dioxo-4-imidazolidinyl-urea") AnnotationAssertion(Annotation( "HMDB") "4-ureido-2,5-imidazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "5-Ureido-2,4-imidazolidindione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Ureidohydantoin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyoxyldiureide") AnnotationAssertion(Annotation( "HMDB") "N-(2,5-Dioxo-4-imidazolidinyl)urea") AnnotationAssertion( "CHEBI:15676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allantoin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldose) AnnotationAssertion( "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O2(CH2O)n") AnnotationAssertion( "CHEBI:13755") AnnotationAssertion( "CHEBI:22305") AnnotationAssertion( "CHEBI:2561") AnnotationAssertion( "KEGG:C01370") AnnotationAssertion( "Wikipedia:Aldose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aldose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldoses") AnnotationAssertion(Annotation( "UniProt") "an aldose") AnnotationAssertion( "CHEBI:15693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldose") SubClassOf( ) # Class: (1-O-D-glucopyranosyl-D-mannitol) AnnotationAssertion( "A glycosyl alditol consistion of a D-glucopyranose and a D-manitol residue joined in sequence by a (1->1) glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12?/m1/s1") AnnotationAssertion( "SERLAGPUMNYUCK-KRRIELLYSA-N") AnnotationAssertion( "344.313") AnnotationAssertion( "344.13186") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "GlyGen:G91126MW") AnnotationAssertion( "GlyTouCan:G91126MW") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-D-glucopyranosyl-D-mannitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R,3R,4R,5R)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol") AnnotationAssertion(Annotation( "ChEBI") "D-Glcp-(1->1)-D-Man-OH") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/2,2,1/[h1122h][a2122h-1x_1-5]/1-2/a6-b1") AnnotationAssertion( "CHEBI:157047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-O-D-glucopyranosyl-D-mannitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alpha-amino acid) AnnotationAssertion( "Any alpha-amino acid having L-configuration at the alpha-carbon.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.05870") AnnotationAssertion( "74.02420") AnnotationAssertion( "N[C@@H]([*])C(O)=O") AnnotationAssertion( "CHEBI:13072") AnnotationAssertion( "CHEBI:13243") AnnotationAssertion( "CHEBI:13797") AnnotationAssertion( "CHEBI:21224") AnnotationAssertion( "CHEBI:6175") AnnotationAssertion( "KEGG:C00151") AnnotationAssertion(Annotation( "IUPAC") "L-alpha-amino acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-alpha-amino acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2-Amino acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Amino acid") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-amino acids") AnnotationAssertion( "CHEBI:15705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enoxacin) AnnotationAssertion( "A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17FN4O3") AnnotationAssertion( "InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)") AnnotationAssertion( "IDYZIJYBMGIQMJ-UHFFFAOYSA-N") AnnotationAssertion( "320.31890") AnnotationAssertion( "320.12847") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1") AnnotationAssertion( "CHEBI:4796") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3628995") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74011-58-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74011-58-8") AnnotationAssertion( "DrugBank:DB00467") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1013") AnnotationAssertion( "KEGG:C06979") AnnotationAssertion( "KEGG:D00310") AnnotationAssertion( "LINCS:LSM-5848") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16644219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8741236") AnnotationAssertion( "Patent:EP9425") AnnotationAssertion( "Patent:US4352803") AnnotationAssertion( "Patent:US4359578") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3628995") AnnotationAssertion( "VSDB:1896") AnnotationAssertion( "Wikipedia:Enoxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "ENOXACIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enoxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enoxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enoxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enoxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enoxacinum") AnnotationAssertion( "CHEBI:157175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enoxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peptidyl amide) AnnotationAssertion( "A peptide that has a carbamoyl group at the C-terminus.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H2NOR)n.C2H5N2OR") AnnotationAssertion( "CHEBI:14762") AnnotationAssertion( "CHEBI:8007") AnnotationAssertion( "KEGG:C02179") AnnotationAssertion( "MetaCyc:PEPTIDAMIDE-CPD") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptidyl amides") AnnotationAssertion( "CHEBI:15722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptidyl amide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carnosine) AnnotationAssertion( "A dipeptide that is the N-(beta-alanyl) derivative of L-histidine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H14N4O3") AnnotationAssertion( "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1") AnnotationAssertion( "CQOVPNPJLQNMDC-ZETCQYMHSA-N") AnnotationAssertion( "226.236") AnnotationAssertion( "226.10659") AnnotationAssertion( "NCCC(=O)N[C@@H](CC1=CNC=N1)C(O)=O") AnnotationAssertion( "CHEBI:13948") AnnotationAssertion( "CHEBI:23040") AnnotationAssertion( "CHEBI:3428") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:305-84-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:305-84-0") AnnotationAssertion( "Chemspider:388363") AnnotationAssertion( "DrugBank:DB11695") AnnotationAssertion( "HMDB:HMDB0000033") AnnotationAssertion( "KEGG:C00386") AnnotationAssertion( "KNApSAcK:C00052222") AnnotationAssertion( "PDBeChem:8V0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10841274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10951105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10951108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11707898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11911459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11976203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12139778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15853927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15878720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15941308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16162015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16181134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16287364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16406688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16804013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17031479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1735411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17443912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18019400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18076890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18773880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19309105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20017611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20681748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24398899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2674258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29463897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31951767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33586561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33704575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34067694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8689392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9029640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9928418") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:87671") AnnotationAssertion( "Wikipedia:Carnosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carnosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(alpha)-(beta-alanyl)-L-histidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Karnozin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Karnozzn") AnnotationAssertion(Annotation( "ChemIDplus") "L-carnosine") AnnotationAssertion(Annotation( "ChEBI") "N-(3-aminopropanoyl)-L-histidine") AnnotationAssertion(Annotation( "ChemIDplus") "N-2-M") AnnotationAssertion(Annotation( "HMDB") "N-beta-alanyl-L-histidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nalpha-(beta-alanyl)-L-histidine") AnnotationAssertion(Annotation( "ChEBI") "beta-alanyl-L-histidine") AnnotationAssertion(Annotation( "IUPAC") "beta-alanyl-L-histidine") AnnotationAssertion(Annotation( "ChemIDplus") "ignotine") AnnotationAssertion( "CHEBI:15727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carnosine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphonoacetic acid) AnnotationAssertion( "A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorous is replaced by a carboxymethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5O5P") AnnotationAssertion( "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)") AnnotationAssertion( "XUYJLQHKOGNDPB-UHFFFAOYSA-N") AnnotationAssertion( "140.03186") AnnotationAssertion( "139.98746") AnnotationAssertion( "OC(=O)CP(O)(O)=O") AnnotationAssertion( "CHEBI:14824") AnnotationAssertion( "CHEBI:26071") AnnotationAssertion( "CHEBI:44900") AnnotationAssertion( "CHEBI:8156") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4408-78-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4408-78-0") AnnotationAssertion( "DrugBank:DB02823") AnnotationAssertion( "HMDB:HMDB0004110") AnnotationAssertion( "KEGG:C05682") AnnotationAssertion( "PDBeChem:PAE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16282466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24335308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24570323") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1764355") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonoacetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphonoacetic acid") AnnotationAssertion(Annotation( "UniProt") "phosphonoacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fosfonet") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonoacetate") AnnotationAssertion( "CHEBI:15732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonoacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary alcohol) AnnotationAssertion( "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "*C(O)([H])[H]") AnnotationAssertion( "CHEBI:13676") AnnotationAssertion( "CHEBI:14887") AnnotationAssertion( "CHEBI:26262") AnnotationAssertion( "CHEBI:57489") AnnotationAssertion( "CHEBI:8406") AnnotationAssertion( "KEGG:C00226") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Primary alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Alcohol") AnnotationAssertion(Annotation( "UniProt") "a primary alcohol") AnnotationAssertion(Annotation( "ChEBI") "primary alcohols") AnnotationAssertion( "CHEBI:15734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary alcohol") SubClassOf( ) # Class: (formate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects.") AnnotationAssertion( "-1") AnnotationAssertion( "CHO2") AnnotationAssertion( "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1") AnnotationAssertion( "BDAGIHXWWSANSR-UHFFFAOYSA-M") AnnotationAssertion( "45.01744") AnnotationAssertion( "44.99820") AnnotationAssertion( "[H]C([O-])=O") AnnotationAssertion( "CHEBI:14276") AnnotationAssertion( "CHEBI:24081") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1901205") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-47-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-47-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1006") AnnotationAssertion( "HMDB:HMDB0000142") AnnotationAssertion( "KEGG:C00058") AnnotationAssertion( "MetaCyc:FORMATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3946945") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1901205") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0106") AnnotationAssertion( "Wikipedia:Formate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "formate") AnnotationAssertion(Annotation( "UniProt") "formate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HCO2 anion") AnnotationAssertion(Annotation( "ChEBI") "aminate") AnnotationAssertion(Annotation( "ChEBI") "formiate") AnnotationAssertion(Annotation( "ChemIDplus") "formic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "formylate") AnnotationAssertion(Annotation( "ChEBI") "hydrogen carboxylate") AnnotationAssertion(Annotation( "ChEBI") "methanoate") AnnotationAssertion( "CHEBI:15740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinic acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O4") AnnotationAssertion( "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)") AnnotationAssertion( "KDYFGRWQOYBRFD-UHFFFAOYSA-N") AnnotationAssertion( "118.08800") AnnotationAssertion( "118.02661") AnnotationAssertion( "OC(=O)CCC(O)=O") AnnotationAssertion( "CHEBI:22943") AnnotationAssertion( "CHEBI:26807") AnnotationAssertion( "CHEBI:45639") AnnotationAssertion( "CHEBI:9304") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1754069") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-15-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-15-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-15-6") AnnotationAssertion( "DrugBank:DB00139") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2487") AnnotationAssertion( "ECMDB:ECMDB00254") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2785") AnnotationAssertion( "HMDB:HMDB0000254") AnnotationAssertion( "KEGG:C00042") AnnotationAssertion( "KNApSAcK:C00001205") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170043") AnnotationAssertion( "MetaCyc:SUC") AnnotationAssertion( "PDBeChem:SIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1754069") AnnotationAssertion( "Wikipedia:Succinic_acid") AnnotationAssertion( "YMDB:YMDB00338") AnnotationAssertion(Annotation( "PDBeChem") "SUCCINIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butanedioic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "succinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-ethanedicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "Bernsteinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "Butandisaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butanedionic acid") AnnotationAssertion(Annotation( "HMDB") "Dihydrofumaric acid") AnnotationAssertion(Annotation( "ChEBI") "E363") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylenesuccinic acid") AnnotationAssertion(Annotation( "IUPAC") "HOOC-CH2-CH2-COOH") AnnotationAssertion(Annotation( "ChEBI") "acide butanedioique") AnnotationAssertion(Annotation( "ChEBI") "acide succinique") AnnotationAssertion(Annotation( "ChemIDplus") "acidum succinicum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "amber acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "asuccin") AnnotationAssertion(Annotation( "ChEBI") "spirit of amber") AnnotationAssertion( "CHEBI:15741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecanoic acid) AnnotationAssertion( "A straight-chain, sixteen-carbon, saturated long-chain fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "C16H32O2") AnnotationAssertion( "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)") AnnotationAssertion( "IPCSVZSSVZVIGE-UHFFFAOYSA-N") AnnotationAssertion( "256.42410") AnnotationAssertion( "256.24023") AnnotationAssertion( "CCCCCCCCCCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:14730") AnnotationAssertion( "CHEBI:233028") AnnotationAssertion( "CHEBI:24540") AnnotationAssertion( "CHEBI:24541") AnnotationAssertion( "CHEBI:24542") AnnotationAssertion( "CHEBI:24550") AnnotationAssertion( "CHEBI:29889") AnnotationAssertion( "CHEBI:35978") AnnotationAssertion( "CHEBI:44952") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:607489") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-10-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-10-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-10-3") AnnotationAssertion( "DrugBank:DB03796") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:190200") AnnotationAssertion( "HMDB:HMDB0000220") AnnotationAssertion( "KEGG:C00249") AnnotationAssertion( "KEGG:D05341") AnnotationAssertion( "KNApSAcK:C00001233") AnnotationAssertion( "KNApSAcK:C00030479") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010001") AnnotationAssertion( "MetaCyc:PALMITATE") AnnotationAssertion( "PDBeChem:PLM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12492626") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15357969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1589452") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16509590") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16884313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17502136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20001317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25584012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28600633") AnnotationAssertion( "PPDB:1336") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:607489") AnnotationAssertion( "Wikipedia:Palmitic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Pentadecanecarboxylic acid") AnnotationAssertion(Annotation( "HMDB") "1-hexyldecanoic acid") AnnotationAssertion(Annotation( "ChEBI") "16:00") AnnotationAssertion(Annotation( "ChEBI") "C16") AnnotationAssertion(Annotation( "HMDB") "C16 fatty acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "C16:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]14-COOH") AnnotationAssertion(Annotation( "ChEBI") "FA 16:0") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexadecanoate") AnnotationAssertion(Annotation( "HMDB") "Hexadecylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexadecylic acid") AnnotationAssertion(Annotation( "HMDB") "Hexaectylic acid") AnnotationAssertion(Annotation( "PDBeChem") "PALMITIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Palmitate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Palmitic acid") AnnotationAssertion(Annotation( "HMDB") "Palmitinic acid") AnnotationAssertion(Annotation( "ChEBI") "Palmitinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "Pentadecanecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cetylic acid") AnnotationAssertion(Annotation( "ChEBI") "hexadecoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-hexadecanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-hexadecoic acid") AnnotationAssertion(Annotation( "ChEBI") "palmitic acid") AnnotationAssertion( "CHEBI:15756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leucocyanidin) AnnotationAssertion( "0") AnnotationAssertion( "C15H14O7") AnnotationAssertion( "InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H") AnnotationAssertion( "SBZWTSHAFILOTE-UHFFFAOYSA-N") AnnotationAssertion( "306.26746") AnnotationAssertion( "306.07395") AnnotationAssertion( "OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:14502") AnnotationAssertion( "CHEBI:25020") AnnotationAssertion( "CHEBI:6416") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:480-17-1") AnnotationAssertion( "KEGG:C05906") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leucocyanidin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,3',4,4',5,7-Flavanhexol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4-Cyanidiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leucoanthocyanidol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leucocianidol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leucocyanidol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leukocyanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Procyanidol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Resivit") AnnotationAssertion( "CHEBI:15758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucocyanidin") SubClassOf( ) # Class: (tyramine) AnnotationAssertion( "A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO") AnnotationAssertion( "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2") AnnotationAssertion( "DZGWFCGJZKJUFP-UHFFFAOYSA-N") AnnotationAssertion( "137.17900") AnnotationAssertion( "137.08406") AnnotationAssertion( "NCCc1ccc(O)cc1") AnnotationAssertion( "CHEBI:15276") AnnotationAssertion( "CHEBI:27174") AnnotationAssertion( "CHEBI:9799") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1099914") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-67-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-67-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-67-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2784") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82946") AnnotationAssertion( "HMDB:HMDB0000306") AnnotationAssertion( "KEGG:C00483") AnnotationAssertion( "KNApSAcK:C00001435") AnnotationAssertion( "LINCS:LSM-19016") AnnotationAssertion( "MetaCyc:TYRAMINE") AnnotationAssertion( "PDBeChem:AEF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11361052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11919655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12183041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12707242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12811595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15000446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15848803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15932098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18422653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18970430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19137318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19189084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21570963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21628600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21651557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21679153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21850574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21909937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3137238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:319927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6501508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9282832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9731223") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1099914") AnnotationAssertion( "Wikipedia:Tyramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-aminoethyl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tyramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-(p-Hydroxyphenyl)ethylamine") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxy-beta-phenylethylamine") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxyphenylethylamine") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "Tyramin") AnnotationAssertion(Annotation( "HMDB") "beta-(4-Hydroxyphenyl)ethylamine") AnnotationAssertion(Annotation( "HMDB") "p-(2-Aminoethyl)phenol") AnnotationAssertion(Annotation( "ChEBI") "p-(2-aminoethyl)phenol") AnnotationAssertion(Annotation( "HMDB") "p-hydroxyphenethylamine") AnnotationAssertion(Annotation( "HMDB") "p-hydroxyphenylethylamine") AnnotationAssertion(Annotation( "HMDB") "p-tyramine") AnnotationAssertion( "CHEBI:15760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyramine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (buzepide) AnnotationAssertion( "A member of the class of azepanes that is 2-phenylacetamide in which the methylene hydrogens at position 2 are replaced by a phenyl group and an aminocarbonyl group. It inhibits gastric juice secretion.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N2O") AnnotationAssertion( "InChI=1S/C22H28N2O/c23-21(25)22(19-11-5-3-6-12-19,20-13-7-4-8-14-20)15-18-24-16-9-1-2-10-17-24/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25)") AnnotationAssertion( "SLJXUJZUTPFXRJ-UHFFFAOYSA-N") AnnotationAssertion( "336.479") AnnotationAssertion( "336.22016") AnnotationAssertion( "NC(=O)C(CCN1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3691-21-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19720509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20363602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21030222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2672998") AnnotationAssertion( "Patent:US2881165") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(azepan-1-yl)-2,2-diphenylbutanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(hexahydro-1H-azepinyl)-2,2-diphenylbutanamide") AnnotationAssertion(Annotation( "ChEBI") "Acemydrite") AnnotationAssertion(Annotation( "ChEBI") "Calmacid") AnnotationAssertion(Annotation( "ChemIDplus") "buzepidonum") AnnotationAssertion(Annotation( "ChEBI") "hexahydro-alpha,alpha-diphenyl-1H-azepine-1-butanamide") AnnotationAssertion(Annotation( "ChEBI") "hexahydro-alpha,alpha-diphenyl-1H-azepine-1-butyramide") AnnotationAssertion(Annotation( "ChEBI") "hexamethamide") AnnotationAssertion(Annotation( "ChEBI") "mydriamide") AnnotationAssertion( "CHEBI:157619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buzepide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (buzepide(1+)) AnnotationAssertion( "A tertiary ammonium ion that is the conjugate acid of buzepide, resulting from the protonation of the azepane tertiary amino group. Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H29N2O") AnnotationAssertion( "InChI=1S/C22H28N2O/c23-21(25)22(19-11-5-3-6-12-19,20-13-7-4-8-14-20)15-18-24-16-9-1-2-10-17-24/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25)/p+1") AnnotationAssertion( "SLJXUJZUTPFXRJ-UHFFFAOYSA-O") AnnotationAssertion( "337.486") AnnotationAssertion( "337.22744") AnnotationAssertion( "NC(=O)C(CC[NH+]1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-amino-4-oxo-3,3-diphenylbutyl)azepanium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-(4-amino-4-oxo-3,3-diphenylbutyl)azepan-1-ium") AnnotationAssertion(Annotation( "ChEBI") "buzepide cation") AnnotationAssertion( "CHEBI:157622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buzepide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1R,2S)-cicloxilic acid) AnnotationAssertion( "A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1R,2S)-stereoconfiguration.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O3") AnnotationAssertion( "InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m0/s1") AnnotationAssertion( "VCZPUGSOJXZKIP-WCQYABFASA-N") AnnotationAssertion( "220.268") AnnotationAssertion( "220.10994") AnnotationAssertion( "OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-2-hydroxy-2-phenylcyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "2beta-hydroxy-2-phenylcyclohexane-1beta-carboxylic acid") AnnotationAssertion( "CHEBI:157629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-cicloxilic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R)-cicloxilic acid) AnnotationAssertion( "A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1S,2R)-stereoconfiguration.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O3") AnnotationAssertion( "InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/m1/s1") AnnotationAssertion( "VCZPUGSOJXZKIP-YPMHNXCESA-N") AnnotationAssertion( "220.268") AnnotationAssertion( "220.10994") AnnotationAssertion( "OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R)-2-hydroxy-2-phenylcyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "2alpha-hydroxy-2-phenylcyclohexane-1alpha-carboxylic acid") AnnotationAssertion( "CHEBI:157630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R)-cicloxilic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxy-2-phenylcyclohexanecarboxylic acid) AnnotationAssertion( "A member of the class of cyclohexanols that is cyclohexane substituted by carboxy, hydroxy and phenyl groups at positions 1, 2 and 2, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O3") AnnotationAssertion( "InChI=1S/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)") AnnotationAssertion( "VCZPUGSOJXZKIP-UHFFFAOYSA-N") AnnotationAssertion( "220.268") AnnotationAssertion( "220.10994") AnnotationAssertion( "OC(=O)C1CCCCC1(O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-2-phenylcyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-hydroxy-2-phenylcyclohexane-1-carboxylic acid") AnnotationAssertion( "CHEBI:157631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxy-2-phenylcyclohexanecarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (L-dopa) AnnotationAssertion( "An optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1") AnnotationAssertion( "WTDRDQBEARUVNC-LURJTMIESA-N") AnnotationAssertion( "197.18798") AnnotationAssertion( "197.06881") AnnotationAssertion( "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O") AnnotationAssertion( "CHEBI:11693") AnnotationAssertion( "CHEBI:13098") AnnotationAssertion( "CHEBI:1377") AnnotationAssertion( "CHEBI:19825") AnnotationAssertion( "CHEBI:41871") AnnotationAssertion( "CHEBI:49933") AnnotationAssertion( "CHEBI:75987") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2215169") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6060047") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-92-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-92-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-92-7") AnnotationAssertion( "COMe:MOL000169") AnnotationAssertion( "DrugBank:DB01235") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1567") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:365846") AnnotationAssertion( "HMDB:HMDB0000181") AnnotationAssertion( "KEGG:C00355") AnnotationAssertion( "KEGG:D00059") AnnotationAssertion( "KNApSAcK:C00001357") AnnotationAssertion( "LINCS:LSM-5481") AnnotationAssertion( "MetaCyc:L-DIHYDROXY-PHENYLALANINE") AnnotationAssertion( "PDBeChem:DAH_LFOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18690870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22491024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23038403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23127496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23196068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23206800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23211937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23357114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23389842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23389938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23390548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8301021") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2215169") AnnotationAssertion( "Wikipedia:L-DOPA") AnnotationAssertion( "Wikipedia:Levodopa") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-DOPA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Dopa") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-dopa") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-3-(3,4-dihydroxyphenyl)-L-alanine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-dopa") AnnotationAssertion(Annotation( "PDBeChem") "3,4-DIHYDROXYPHENYLALANINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4-Dihydroxy-L-phenylalanine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Hydroxy-L-tyrosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroxy-L-phenylalanine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dopar") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-beta-(3,4-Dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(3,4-dihydroxyphenyl)-L-alanine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "levodopa") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levodopum") AnnotationAssertion( "CHEBI:15765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-dopa") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(omega-linoleoyloxy-ultra-long chain fatty acyl)sphingosine) AnnotationAssertion( "An N-(omega-linoleoyloxy-acyl)sphingosine where R1 is an ULCFA.") AnnotationAssertion( "0") AnnotationAssertion( "C38H69NO5R") AnnotationAssertion( "619.960") AnnotationAssertion( "619.51757") AnnotationAssertion( "[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)*COC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28248300") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "N-(omega-linoleoyloxy-ultra-long chain fatty acyl)sphing-4E-enine") AnnotationAssertion(Annotation( "UniProt") "an N-(omega-(9Z,12Z-octadecadienoyloxy)-ultra-long chain fatty acyl)-sphing-4-enine") AnnotationAssertion( "CHEBI:157662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(omega-linoleoyloxy-ultra-long chain fatty acyl)sphingosine") SubClassOf( ) SubClassOf( ) # Class: (carbocyclic fatty acid anion) AnnotationAssertion( "Any fatty acid anion containing a ring composed of carbon atoms. Major microspecies at pH 7.3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "carbocyclic fatty acid") AnnotationAssertion( "CHEBI:157668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbocyclic fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dichloromethane) AnnotationAssertion( "A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea.") AnnotationAssertion( "0") AnnotationAssertion( "CH2Cl2") AnnotationAssertion( "InChI=1S/CH2Cl2/c2-1-3/h1H2") AnnotationAssertion( "YMWUJEATGCHHMB-UHFFFAOYSA-N") AnnotationAssertion( "84.93198") AnnotationAssertion( "83.95336") AnnotationAssertion( "[H]C([H])(Cl)Cl") AnnotationAssertion( "CHEBI:14139") AnnotationAssertion( "CHEBI:23701") AnnotationAssertion( "CHEBI:4504") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730800") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-09-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-09-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-09-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1302") AnnotationAssertion( "HMDB:HMDB0031548") AnnotationAssertion( "KEGG:C02271") AnnotationAssertion( "KEGG:D02330") AnnotationAssertion( "MetaCyc:CPD-681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11884241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19091298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8465711") AnnotationAssertion( "Patent:US2792435") AnnotationAssertion( "Patent:US2979541") AnnotationAssertion( "Patent:US3126419") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730800") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0233") AnnotationAssertion( "Wikipedia:Dichloromethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dichloromethane") AnnotationAssertion(Annotation( "ChEBI") "dichloromethane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dichloromethane") AnnotationAssertion(Annotation( "UniProt") "dichloromethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DCM") AnnotationAssertion(Annotation( "ChEBI") "Dichlormethan") AnnotationAssertion(Annotation( "ChEBI") "Methylenchlorid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylene chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylene dichloride") AnnotationAssertion(Annotation( "ChemIDplus") "chlorure de methylene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methane dichloride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylene bichloride") AnnotationAssertion( "CHEBI:15767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dichloromethane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (short-chain primary fatty alcohol) AnnotationAssertion( "Any primary fatty alcohol with a chain length less than 6 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "C(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "short-chain primary fatty alcohols") AnnotationAssertion( "CHEBI:157770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "short-chain primary fatty alcohol") SubClassOf( ) # Class: (N-acyl-beta-D-galactosylphytosphingosine) AnnotationAssertion( "0") AnnotationAssertion( "C25H48NO9R") AnnotationAssertion( "506.651") AnnotationAssertion( "506.33291") AnnotationAssertion( "[C@@H](CCCCCCCCCCCCCC)([C@@H](O)[C@@H](NC(=O)*)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a beta-D-galactosyl-(1<->1')-N-acyl-(4R)-hydroxysphinganine") AnnotationAssertion(Annotation( "SUBMITTER") "beta-D-GalCer(t18:0)") AnnotationAssertion( "CHEBI:157775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-beta-D-galactosylphytosphingosine") SubClassOf( ) # Class: (N-acyl-D-amino acid) AnnotationAssertion( "Any N-acyl-amino acid in which the amino acid moiety has D configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C3H3NO3R2") AnnotationAssertion( "101.06080") AnnotationAssertion( "101.01129") AnnotationAssertion( "OC(=O)[C@@H]([*])NC([*])=O") AnnotationAssertion( "CHEBI:12474") AnnotationAssertion( "CHEBI:21631") AnnotationAssertion( "CHEBI:7224") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:15778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-D-amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malonate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C3H2O4") AnnotationAssertion( "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2") AnnotationAssertion( "OFOBLEOULBTSOW-UHFFFAOYSA-L") AnnotationAssertion( "102.04558") AnnotationAssertion( "101.99641") AnnotationAssertion( "[O-]C(=O)CC([O-])=O") AnnotationAssertion( "CHEBI:14563") AnnotationAssertion( "CHEBI:25130") AnnotationAssertion( "CHEBI:44151") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904386") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156-80-9") AnnotationAssertion( "DrugBank:DB02201") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:141932") AnnotationAssertion( "KEGG:C00383") AnnotationAssertion( "PDBeChem:MLI") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904386") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)OOC-CH2-COO(-)") AnnotationAssertion(Annotation( "PDBeChem") "MALONATE ION") AnnotationAssertion(Annotation( "IUPAC") "malo") AnnotationAssertion(Annotation( "UniProt") "malonate") AnnotationAssertion(Annotation( "ChemIDplus") "malonic acid, ion(2-)") AnnotationAssertion(Annotation( "ChemIDplus") "propanedioic acid, ion(2-)") AnnotationAssertion( "CHEBI:15792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malonate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-arginine) AnnotationAssertion( "A D-alpha-amino acid that is the D-isomer of arginine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-SCSAIBSYSA-N") AnnotationAssertion( "174.20100") AnnotationAssertion( "174.11168") AnnotationAssertion( "N[C@H](CCCNC(N)=N)C(O)=O") AnnotationAssertion( "CHEBI:12917") AnnotationAssertion( "CHEBI:20917") AnnotationAssertion( "CHEBI:4106") AnnotationAssertion( "CHEBI:41855") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725412") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:157-06-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:157-06-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:157-06-2") AnnotationAssertion( "DrugBank:DB04027") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364938") AnnotationAssertion( "HMDB:HMDB0003416") AnnotationAssertion( "KEGG:C00792") AnnotationAssertion( "MetaCyc:CPD-220") AnnotationAssertion( "PDBeChem:DAR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15540275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15723827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16912865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19651461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22518022") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725412") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Arginine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-arginine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-5-(carbamimidamido)pentanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-amino-5-guanidinopentanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-amino-5-guanidinopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Amino-5-guanidinovaleric acid") AnnotationAssertion(Annotation( "ChEBI") "D-Arginin") AnnotationAssertion(Annotation( "PDBeChem") "DAR") AnnotationAssertion( "CHEBI:15816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-arginine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-fructose) AnnotationAssertion( "Fructose is a levorotatory monosaccharide and an isomer of glucose. Although fructose is a hexose (6 carbon sugar), it generally exists as a 5-member hemiketal ring (a furanose).") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:12923") AnnotationAssertion( "CHEBI:20929") AnnotationAssertion( "CHEBI:4118") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-48-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-48-7") AnnotationAssertion( "HMDB:HMDB0000660") AnnotationAssertion( "KEGG:C00095") AnnotationAssertion( "MetaCyc:FRU") AnnotationAssertion( "PDBeChem:FRU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-arabino-hex-2-ulose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-fructose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "D-Fru") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-arabino-Hexulose") AnnotationAssertion(Annotation( "ChEBI") "D-laevulose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fruit sugar") AnnotationAssertion(Annotation( "ChEBI") "Laevulose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levulose") AnnotationAssertion( "CHEBI:15824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-fructose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polypeptide) AnnotationAssertion( "A peptide containing ten or more amino acid residues.") AnnotationAssertion( "C4H6N2O3R2(C2H2NOR)n") AnnotationAssertion( "CHEBI:14860") AnnotationAssertion( "CHEBI:8314") AnnotationAssertion( "KEGG:C00403") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polypeptide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polypeptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Polypeptid") AnnotationAssertion(Annotation( "ChEBI") "polipeptido") AnnotationAssertion( "CHEBI:15841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polypeptide") SubClassOf( ) SubClassOf( ) # Class: (NAD(+)) AnnotationAssertion( "The oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD(+) is involved in redox reactions, carrying electrons from one reaction to another.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H28N7O14P2") AnnotationAssertion( "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1") AnnotationAssertion( "BAWFJGJZGIEFAR-NNYOXOHSSA-O") AnnotationAssertion( "664.43332") AnnotationAssertion( "664.11640") AnnotationAssertion( "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:13394") AnnotationAssertion( "CHEBI:21901") AnnotationAssertion( "CHEBI:7422") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4120619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-84-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-84-9") AnnotationAssertion( "COMe:MOL000026") AnnotationAssertion( "DrugBank:DB01907") AnnotationAssertion( "ECMDB:ECMDB00902") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:544242") AnnotationAssertion( "HMDB:HMDB0000902") AnnotationAssertion( "KEGG:C00003") AnnotationAssertion( "KEGG:D00002") AnnotationAssertion( "KNApSAcK:C00007256") AnnotationAssertion( "LINCS:LSM-4965") AnnotationAssertion( "PDBeChem:NAJ") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3584133") AnnotationAssertion( "YMDB:YMDB00110") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DPN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphosphopyridine nucleotide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NAD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NAD+") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nadide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotinamide adenine dinucleotide") AnnotationAssertion(Annotation( "ChEBI") "beta-NAD") AnnotationAssertion( "CHEBI:15846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD(+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aquacob(III)alamin) AnnotationAssertion( "+1") AnnotationAssertion( "C62H90CoN13O15P") AnnotationAssertion( "InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1") AnnotationAssertion( "YOZNUFWCRFCGIH-WZHZPDAFSA-L") AnnotationAssertion( "1347.36310") AnnotationAssertion( "1346.57434") AnnotationAssertion( "[H][O+]([H])[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O") AnnotationAssertion( "CHEBI:13851") AnnotationAssertion( "CHEBI:22589") AnnotationAssertion( "CHEBI:2794") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13422-52-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13422-52-1") AnnotationAssertion( "HMDB:HMDB0003458") AnnotationAssertion( "KEGG:C00992") AnnotationAssertion( "MetaCyc:AQUACOBIIIALAMIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aquacob(III)alamin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide") AnnotationAssertion(Annotation( "UniProt") "aquacob(III)alamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aquacobalamin") AnnotationAssertion(Annotation( "ChEBI") "H2OCbl") AnnotationAssertion(Annotation( "CBN") "aquacobalamin") AnnotationAssertion(Annotation( "CBN") "vitamin B-12a") AnnotationAssertion( "CHEBI:15852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aquacob(III)alamin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinine) AnnotationAssertion( "A cinchona alkaloid that is cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O2") AnnotationAssertion( "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1") AnnotationAssertion( "LOUPRKONTZGTKE-WZBLMQSHSA-N") AnnotationAssertion( "324.41680") AnnotationAssertion( "324.18378") AnnotationAssertion( "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12") AnnotationAssertion( "CHEBI:127176") AnnotationAssertion( "CHEBI:15001") AnnotationAssertion( "CHEBI:26499") AnnotationAssertion( "CHEBI:355947") AnnotationAssertion( "CHEBI:569215") AnnotationAssertion( "CHEBI:602929") AnnotationAssertion( "CHEBI:8723") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91867") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:130-95-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:130-95-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:130-95-0") AnnotationAssertion( "DrugBank:DB00468") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4523") AnnotationAssertion( "KEGG:C06526") AnnotationAssertion( "KEGG:D08460") AnnotationAssertion( "KNApSAcK:C00002193") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10821711") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10937718") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11212126") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11549443") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11728183") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11844668") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11855978") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12127529") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12213073") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12217353") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12477351") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12502361") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12798326") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14761192") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15026051") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15027870") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15225721") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16524728") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16933872") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17482816") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17506538") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17570664") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17850126") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18348514") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18788725") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2657065") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7009867") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8182707") AnnotationAssertion( "Wikipedia:Quinine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9R)-6'-methoxy-8alpha-cinchonan-9-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinine") AnnotationAssertion(Annotation( "ChEMBL") "quinine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Quinine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-quinine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(8S,9R)-quinine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-quinine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol") AnnotationAssertion(Annotation( "ChEBI") "6'-methoxycinchonidine") AnnotationAssertion(Annotation( "ChemIDplus") "Chinin") AnnotationAssertion(Annotation( "ChEBI") "chinine") AnnotationAssertion(Annotation( "ChEBI") "chininum") AnnotationAssertion(Annotation( "ChEBI") "quinina") AnnotationAssertion( "CHEBI:15854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylamine) AnnotationAssertion( "A two-carbon primary aliphatic amine.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7N") AnnotationAssertion( "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3") AnnotationAssertion( "QUSNBJAOOMFDIB-UHFFFAOYSA-N") AnnotationAssertion( "45.08370") AnnotationAssertion( "45.05785") AnnotationAssertion( "CCN") AnnotationAssertion( "CHEBI:14228") AnnotationAssertion( "CHEBI:23998") AnnotationAssertion( "CHEBI:44361") AnnotationAssertion( "CHEBI:4897") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:505933") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-04-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-04-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-04-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:897") AnnotationAssertion( "HMDB:HMDB0013231") AnnotationAssertion( "KEGG:C00797") AnnotationAssertion( "MetaCyc:ETHANAMINE") AnnotationAssertion( "PDBeChem:NEH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11074065") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:505933") AnnotationAssertion( "Wikipedia:Ethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-aminoethane") AnnotationAssertion(Annotation( "PDBeChem") "ETHANAMINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aminoethane") AnnotationAssertion( "CHEBI:15862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (luteolin) AnnotationAssertion( "A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It is thought to play an important role in the human body as an antioxidant, a free radical scavenger, an anti-inflammatory agent and an immune system modulator as well as being active against several cancers.") AnnotationAssertion( "0") AnnotationAssertion( "C15H10O6") AnnotationAssertion( "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H") AnnotationAssertion( "IQPNAANSBPBGFQ-UHFFFAOYSA-N") AnnotationAssertion( "286.239") AnnotationAssertion( "286.04774") AnnotationAssertion( "OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1") AnnotationAssertion( "CHEBI:12082") AnnotationAssertion( "CHEBI:14536") AnnotationAssertion( "CHEBI:25086") AnnotationAssertion( "CHEBI:6578") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:491-70-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:491-70-3") AnnotationAssertion( "Chemspider:4444102") AnnotationAssertion( "DrugBank:DB15584") AnnotationAssertion( "FooDB:FDB013255") AnnotationAssertion( "HMDB:HMDB0005800") AnnotationAssertion( "KEGG:C01514") AnnotationAssertion( "KNApSAcK:C00000674") AnnotationAssertion( "LINCS:LSM-5229") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12110006") AnnotationAssertion( "MetaCyc:5734-TETRAHYDROXYFLAVONE") AnnotationAssertion( "PDBeChem:LU2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11478688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11897650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14574115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18720166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18946424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18991571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19263826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19509250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19854181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21899269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22749133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22794353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22842046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23035972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23229294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26020516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26322379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27595800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27764981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27853236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27878246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27879665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27886116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27919958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27927066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27959422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28004344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28029146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28031430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28035396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28067377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28069121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28071803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28090531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28096694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28101184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28101223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28110189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28111945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28112209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28113103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29423013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30624931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32883638") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:292084") AnnotationAssertion( "Wikipedia:Luteolin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Luteolin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3',4',5,7-Tetrahydroxyflavone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,7,3',4'-Tetrahydroxyflavone") AnnotationAssertion(Annotation( "ChemIDplus") "Luteolol") AnnotationAssertion(Annotation( "ChemIDplus") "Salifazide") AnnotationAssertion(Annotation( "ChEBI") "digitoflavone") AnnotationAssertion(Annotation( "ChEBI") "flacitran") AnnotationAssertion( "CHEBI:15864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "luteolin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenol) AnnotationAssertion( "An organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O") AnnotationAssertion( "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H") AnnotationAssertion( "ISWSIDIOOBJBQZ-UHFFFAOYSA-N") AnnotationAssertion( "94.11120") AnnotationAssertion( "94.04186") AnnotationAssertion( "Oc1ccccc1") AnnotationAssertion( "CHEBI:14777") AnnotationAssertion( "CHEBI:25966") AnnotationAssertion( "CHEBI:43543") AnnotationAssertion( "CHEBI:8071") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969616") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-95-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-95-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-95-2") AnnotationAssertion( "DrugBank:DB03255") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4266") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2794") AnnotationAssertion( "HMDB:HMDB0000228") AnnotationAssertion( "KEGG:C00146") AnnotationAssertion( "KEGG:C15584") AnnotationAssertion( "KEGG:D00033") AnnotationAssertion( "KEGG:D06536") AnnotationAssertion( "KNApSAcK:C00002664") AnnotationAssertion( "PDBeChem:IPH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12058733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16953321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17852157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19029204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20886261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21492257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21689881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21809019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21822930") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969616") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0128") AnnotationAssertion( "Wikipedia:Phenol") AnnotationAssertion(Annotation( "PDBeChem") "PHENOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenol") AnnotationAssertion(Annotation( "ChEBI") "phenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenol") AnnotationAssertion(Annotation( "UniProt") "phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzenol") AnnotationAssertion(Annotation( "ChEBI") "Carbolsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxybenzene") AnnotationAssertion(Annotation( "ChEBI") "Karbolsaeure") AnnotationAssertion(Annotation( "HMDB") "Oxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "PhOH") AnnotationAssertion(Annotation( "HMDB") "Phenic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylic acid") AnnotationAssertion(Annotation( "HMDB") "Phenylic alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acide carbolique") AnnotationAssertion(Annotation( "ChEBI") "acide phenique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "carbolic acid") AnnotationAssertion( "CHEBI:15882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropine) AnnotationAssertion( "A derivative of tropane having a hydroxy group at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C8H15NO") AnnotationAssertion( "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+") AnnotationAssertion( "CYHOMWAPJJPNMW-JIGDXULJSA-N") AnnotationAssertion( "141.21084") AnnotationAssertion( "141.11536") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@H](O)C2") AnnotationAssertion( "CHEBI:15269") AnnotationAssertion( "CHEBI:27158") AnnotationAssertion( "CHEBI:9758") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80188") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120-29-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120-29-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-29-6") AnnotationAssertion( "KEGG:C00729") AnnotationAssertion( "KNApSAcK:C00002306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19924779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21420927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22349358") AnnotationAssertion( "Patent:CN101643472") AnnotationAssertion( "Patent:CN101643473") AnnotationAssertion( "Patent:US2010087364") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tropine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tropan-3alpha-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1alphaH,5alphaH-tropan-3alpha-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha-Tropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3alpha-tropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "8-methyl-8-azabicyclo[3.2.1]octan-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "tropanol") AnnotationAssertion( "CHEBI:15884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sterol) AnnotationAssertion( "Any 3-hydroxy steroid whose skeleton is closely related to cholestan-3-ol (additional carbon atoms may be present in the side chain).") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)O)C") AnnotationAssertion( "CHEBI:13688") AnnotationAssertion( "CHEBI:15114") AnnotationAssertion( "CHEBI:26771") AnnotationAssertion( "CHEBI:9266") AnnotationAssertion( "KEGG:C00370") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMST01") AnnotationAssertion( "MetaCyc:Sterols") AnnotationAssertion( "Wikipedia:Sterol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sterols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxysteroids") AnnotationAssertion(Annotation( "UniProt") "a sterol") AnnotationAssertion( "CHEBI:15889") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sterol") SubClassOf( ) # Class: (taurine) AnnotationAssertion( "An amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7NO3S") AnnotationAssertion( "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)") AnnotationAssertion( "XOAAWQZATWQOTB-UHFFFAOYSA-N") AnnotationAssertion( "125.148") AnnotationAssertion( "125.01466") AnnotationAssertion( "C(CS(O)(=O)=O)N") AnnotationAssertion( "CHEBI:15195") AnnotationAssertion( "CHEBI:26852") AnnotationAssertion( "CHEBI:45877") AnnotationAssertion( "CHEBI:9406") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1751215") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-35-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-35-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-35-7") AnnotationAssertion( "DrugBank:DB01956") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4486") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82121") AnnotationAssertion( "HMDB:HMDB0000251") AnnotationAssertion( "KEGG:C00245") AnnotationAssertion( "KEGG:D00047") AnnotationAssertion( "KNApSAcK:C00048188") AnnotationAssertion( "MetaCyc:TAURINE") AnnotationAssertion( "PDBeChem:TAU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10098958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10325611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10349454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10827156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11162030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11842876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11918831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11931837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12297216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12499349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12834252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14992292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15503229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15780050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15911239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16169526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16444816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16923232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17053427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17081118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17875433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17997039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18060526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18171928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19074966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19309105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19940987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2122710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21761941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2370482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24027187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2494044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27291853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27334436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27345710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27380030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27412799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27471162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27535560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3106924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3393260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6198473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7588651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8692051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8818047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9635063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1751215") AnnotationAssertion( "Wikipedia:Taurine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoethanesulfonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Taurine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminoethanesulfonic acid") AnnotationAssertion(Annotation( "IUBMB") "2-aminoethyl sulfonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminoethylsulfonic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminoethylsulfonic acid") AnnotationAssertion( "CHEBI:15891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "taurine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(long-chain-acyl)ethanolamine) AnnotationAssertion( "Any N-acylethanolamine in which the acyl group has a chain length of C12 or greater.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2R") AnnotationAssertion( "88.085") AnnotationAssertion( "88.03985") AnnotationAssertion( "OCCNC([*])=O") AnnotationAssertion( "CHEBI:12537") AnnotationAssertion( "CHEBI:21485") AnnotationAssertion( "CHEBI:7099") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N-(long-chain fatty acyl)ethanolamine") AnnotationAssertion( "CHEBI:15897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(long-chain-acyl)ethanolamine") SubClassOf( ) # Class: (beta-D-glucose) AnnotationAssertion( "D-Glucopyranose with beta configuration at the anomeric centre.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-VFUOTHLCSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:10397") AnnotationAssertion( "CHEBI:12373") AnnotationAssertion( "CHEBI:22795") AnnotationAssertion( "CHEBI:41140") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1281607") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:492-61-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:492-61-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:492-61-5") AnnotationAssertion( "DrugBank:DB02379") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:845") AnnotationAssertion( "GlyGen:G71142DF") AnnotationAssertion( "GlyTouCan:G71142DF") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:648637") AnnotationAssertion( "KEGG:C00221") AnnotationAssertion( "PDBeChem:BGC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25568069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31537530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32568414") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1281607") AnnotationAssertion(Annotation( "PDBeChem") "BETA-D-GLUCOSE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Glucose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "beta-D-glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/") AnnotationAssertion( "CHEBI:15903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-glucose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain fatty acid) AnnotationAssertion( "A fatty acid with a chain length ranging from C13 to C22.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") AnnotationAssertion( "45.017") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion( "CHEBI:13655") AnnotationAssertion( "CHEBI:14529") AnnotationAssertion( "CHEBI:25075") AnnotationAssertion( "CHEBI:6528") AnnotationAssertion( "KEGG:C00638") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Long-chain fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Higher fatty acid") AnnotationAssertion(Annotation( "ChEBI") "LCFA") AnnotationAssertion(Annotation( "ChEBI") "LCFAs") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acids") AnnotationAssertion( "CHEBI:15904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycyrrhizinic acid) AnnotationAssertion( "A triterpenoid saponin that is the glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C42H62O16") AnnotationAssertion( "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1") AnnotationAssertion( "LPLVUJXQOOQHMX-QWBHMCJMSA-N") AnnotationAssertion( "822.93210") AnnotationAssertion( "822.40379") AnnotationAssertion( "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O") AnnotationAssertion( "CHEBI:24418") AnnotationAssertion( "CHEBI:5508") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:77922") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1405-86-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1405-86-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1325") AnnotationAssertion( "HMDB:HMDB0029843") AnnotationAssertion( "KEGG:C02284") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0106150013") AnnotationAssertion( "MetaCyc:GLYCYRRHIZINATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11282481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15013279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24497916") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:77922") AnnotationAssertion( "Wikipedia:Glycyrrhizin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhizic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhizin") AnnotationAssertion(Annotation( "UniProt") "glycyrrhizic acid") AnnotationAssertion( "CHEBI:15939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycyrrhizinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nicotinic acid) AnnotationAssertion( "A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)") AnnotationAssertion( "PVNIIMVLHYAWGP-UHFFFAOYSA-N") AnnotationAssertion( "123.10944") AnnotationAssertion( "123.03203") AnnotationAssertion( "OC(=O)c1cccnc1") AnnotationAssertion( "CHEBI:25538") AnnotationAssertion( "CHEBI:44319") AnnotationAssertion( "CHEBI:7559") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607088605") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109591") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-67-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-67-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-67-6") AnnotationAssertion( "Chemspider:913") AnnotationAssertion( "DrugBank:DB00627") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2835") AnnotationAssertion( "FooDB:FDB001014") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3340") AnnotationAssertion( "HMDB:HMDB0001488") AnnotationAssertion( "KEGG:C00253") AnnotationAssertion( "KEGG:D00049") AnnotationAssertion( "KNApSAcK:C00000208") AnnotationAssertion( "LINCS:LSM-4676") AnnotationAssertion( "MetaCyc:NIACINE") AnnotationAssertion( "PDBeChem:NIO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10540864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:113218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12563315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12789870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:135660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14550884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15037193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15183629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15205990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15311728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15627518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15651982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16018787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16172771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16322787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16400392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16449845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16767301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16877271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16945375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18037924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:182198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:186078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18993152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18996527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19369827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19592242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19678716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19779335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20979384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21632263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22116693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22155410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22229411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22458880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24029555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24568240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24675661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24848081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24975217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25040591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25241762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25429652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32954525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33273654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33932650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34066686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34085526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34117670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4033386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4259917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:699281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7217784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7581845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8306147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8423912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8679452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9107536") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109591") AnnotationAssertion( "Wikipedia:Niacin") AnnotationAssertion(Annotation( "PDBeChem") "NICOTINIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nicotinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "3-Pyridylcarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-carboxylpyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-carboxypyridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Niacin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Niacor") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Niaspan") AnnotationAssertion(Annotation( "ChemIDplus") "Nicotinsaure") AnnotationAssertion(Annotation( "ChEBI") "Nikotinsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "P.P. factor") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PP factor") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide nicotinique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido nicotinico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum nicotinicum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "anti-pellagra vitamin") AnnotationAssertion(Annotation( "ChEBI") "beta-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicotinic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pellagra preventive factor") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pyridine-beta-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pyridine-carboxylique-3") AnnotationAssertion(Annotation( "ChEBI") "vitamin B3") AnnotationAssertion( "CHEBI:15940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lycopene) AnnotationAssertion( "An acyclic carotene commonly obtained from tomatoes and other red fruits.") AnnotationAssertion( "0") AnnotationAssertion( "C40H56") AnnotationAssertion( "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+") AnnotationAssertion( "OAIJSZIZWZSQBC-GYZMGTAESA-N") AnnotationAssertion( "536.87264") AnnotationAssertion( "536.43820") AnnotationAssertion( "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C") AnnotationAssertion( "CHEBI:14541") AnnotationAssertion( "CHEBI:26367") AnnotationAssertion( "CHEBI:43789") AnnotationAssertion( "CHEBI:6596") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730097") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:502-65-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:502-65-8") AnnotationAssertion( "COMe:MOL000048") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4617") AnnotationAssertion( "HMDB:HMDB0003000") AnnotationAssertion( "KEGG:C05432") AnnotationAssertion( "KNApSAcK:C00000911") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070257") AnnotationAssertion( "MetaCyc:CPD1F-114") AnnotationAssertion( "PDBeChem:LYC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10443333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10493308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10620348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10720168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10837319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11117277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11137891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12239422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12726756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12792623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12910307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13129444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15054415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15065899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15341191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1550343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15830922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16194683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16549453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7616301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9100211") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730097") AnnotationAssertion( "Wikipedia:Lycopene") AnnotationAssertion(Annotation( "PDBeChem") "LYCOPENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lycopene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "psi,psi-carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene") AnnotationAssertion(Annotation( "ChemIDplus") "all-trans-lycopene") AnnotationAssertion(Annotation( "UniProt") "all-trans-lycopene") AnnotationAssertion( "CHEBI:15948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lycopene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biotin) AnnotationAssertion( "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O3S") AnnotationAssertion( "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1") AnnotationAssertion( "YBJHBAHKTGYVGT-ZKWXMUAHSA-N") AnnotationAssertion( "244.31172") AnnotationAssertion( "244.08816") AnnotationAssertion( "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2") AnnotationAssertion( "CHEBI:13905") AnnotationAssertion( "CHEBI:22882") AnnotationAssertion( "CHEBI:22884") AnnotationAssertion( "CHEBI:3108") AnnotationAssertion( "CHEBI:41236") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:86838") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-85-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-85-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-85-5") AnnotationAssertion( "COMe:MOL000144") AnnotationAssertion( "Chemspider:149962") AnnotationAssertion( "DrugBank:DB00121") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:373") AnnotationAssertion( "FooDB:FDB014510") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1918703") AnnotationAssertion( "HMDB:HMDB0000030") AnnotationAssertion( "KEGG:C00120") AnnotationAssertion( "KEGG:D00029") AnnotationAssertion( "KNApSAcK:C00000756") AnnotationAssertion( "LINCS:LSM-3994") AnnotationAssertion( "MetaCyc:BIOTIN") AnnotationAssertion( "PDBeChem:BTN") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8089577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10064317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10215065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10577274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11435506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11481419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11800048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12055344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12070309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12603856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12803839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15012185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15202718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15272000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15690449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15863846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15899401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15992684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16011464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16195795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16419467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16676358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16677798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16704206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16769720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17297119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1814646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18202531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18452485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18509457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19319844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19727438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19928962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20967359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20974274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2100006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21248194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21356565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21373679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21596550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21871906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25515858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33346513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33461365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34077272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8333586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8750932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9022537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9038855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9094878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9164991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9176832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9371938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9416479") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:86838") AnnotationAssertion( "Wikipedia:Biotin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "BIOTIN") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid") AnnotationAssertion(Annotation( "HMDB") "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid") AnnotationAssertion(Annotation( "HMDB") "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coenzyme R") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-(+)-biotin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Biotin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin H") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "biotin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "biotina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "biotine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "biotinum") AnnotationAssertion(Annotation( "HMDB") "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid") AnnotationAssertion(Annotation( "HMDB") "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid") AnnotationAssertion(Annotation( "HMDB") "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "vitamin B7") AnnotationAssertion( "CHEBI:15956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biotin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acetylcarnitinium) AnnotationAssertion( "+1") AnnotationAssertion( "C9H18NO4") AnnotationAssertion( "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1") AnnotationAssertion( "RDHQFKQIGNGIED-MRVPVSSYSA-O") AnnotationAssertion( "204.24356") AnnotationAssertion( "204.12303") AnnotationAssertion( "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C") AnnotationAssertion( "CHEBI:12711") AnnotationAssertion( "CHEBI:21936") AnnotationAssertion( "CHEBI:7669") AnnotationAssertion( "KEGG:C02571") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Acetyl-L-carnitine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Acetylcarnitine") AnnotationAssertion( "CHEBI:15960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acetylcarnitinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamic acid) AnnotationAssertion( "An optically active form of glutamic acid having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-GSVOUGTGSA-N") AnnotationAssertion( "147.12930") AnnotationAssertion( "147.05316") AnnotationAssertion( "N[C@H](CCC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:21023") AnnotationAssertion( "CHEBI:4183") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723800") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6893-26-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6893-26-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:6893-26-1") AnnotationAssertion( "DrugBank:DB02517") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:201189") AnnotationAssertion( "HMDB:HMDB0003339") AnnotationAssertion( "KEGG:C00217") AnnotationAssertion( "KNApSAcK:C00019577") AnnotationAssertion( "MetaCyc:D-GLT") AnnotationAssertion( "PDBeChem:DGL") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723800") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-aminopentanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glutamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-aminopentanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminoglutaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glutaminic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Glutaminsaeure") AnnotationAssertion(Annotation( "PDBeChem") "DGL") AnnotationAssertion(Annotation( "ChemIDplus") "glutamic acid D-form") AnnotationAssertion( "CHEBI:15966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polynucleotide) AnnotationAssertion( "A nucleobase-containing molecular entity with a polymeric structure comprised of a linear sequence of 13 or more nucleotide residues.") AnnotationAssertion( "0") AnnotationAssertion( "(C5H8O6PR)n.C10H17O10PR2") AnnotationAssertion( "CHEBI:13672") AnnotationAssertion( "CHEBI:14859") AnnotationAssertion( "CHEBI:8312") AnnotationAssertion( "KEGG:C00419") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polynucleotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polynucleotides") AnnotationAssertion( "CHEBI:15986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polynucleotide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethanolamine) AnnotationAssertion( "A member of the class of ethanolamines that is ethane with an amino substituent at C-1 and a hydroxy substituent at C-2, making it both a primary amine and a primary alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7NO") AnnotationAssertion( "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2") AnnotationAssertion( "HZAXFHJVJLSVMW-UHFFFAOYSA-N") AnnotationAssertion( "61.08312") AnnotationAssertion( "61.05276") AnnotationAssertion( "NCCO") AnnotationAssertion( "CHEBI:14223") AnnotationAssertion( "CHEBI:23979") AnnotationAssertion( "CHEBI:272066") AnnotationAssertion( "CHEBI:42323") AnnotationAssertion( "CHEBI:4880") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:505944") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141-43-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-43-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:141-43-5") AnnotationAssertion( "DrugBank:DB03994") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1650") AnnotationAssertion( "HMDB:HMDB0000149") AnnotationAssertion( "KEGG:C00189") AnnotationAssertion( "KEGG:D05074") AnnotationAssertion( "KNApSAcK:C00007279") AnnotationAssertion( "PDBeChem:ETA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12834252") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15149650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6708049") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:505944") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0594") AnnotationAssertion( "Wikipedia:Ethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-amino-2-hydroxyethane") AnnotationAssertion(Annotation( "ChEMBL") "2-Amino-ethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxyethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-amino-1-ethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-aminoethan-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-aminoethyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "Aethanolamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminoethanol") AnnotationAssertion(Annotation( "ChEBI") "ETA") AnnotationAssertion(Annotation( "IUPAC") "Hea") AnnotationAssertion(Annotation( "ChemIDplus") "MEA") AnnotationAssertion(Annotation( "ChEMBL") "MONOETHANOLAMINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminoethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminoethyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-ethanolamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-hydroxyethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "colamine") AnnotationAssertion(Annotation( "ChemIDplus") "glycinol") AnnotationAssertion(Annotation( "ChemIDplus") "monoethanolamine") AnnotationAssertion( "CHEBI:16000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-lactate) AnnotationAssertion( "An optically active form of lactate having (R)-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H5O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1") AnnotationAssertion( "JVTAAEKCZFNVCJ-UWTATZPHSA-M") AnnotationAssertion( "89.07000") AnnotationAssertion( "89.02442") AnnotationAssertion( "C[C@@H](O)C([O-])=O") AnnotationAssertion( "CHEBI:11001") AnnotationAssertion( "CHEBI:18684") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4655978") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362716") AnnotationAssertion( "KEGG:C00256") AnnotationAssertion( "MetaCyc:D-LACTATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4655978") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxypropanoate") AnnotationAssertion(Annotation( "UniProt") "(R)-lactate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-2-hydroxypropanoate") AnnotationAssertion(Annotation( "ChEBI") "D-2-hydroxypropionate") AnnotationAssertion(Annotation( "ChEBI") "D-lactate") AnnotationAssertion( "CHEBI:16004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-lactate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanethiol) AnnotationAssertion( "0") AnnotationAssertion( "CH4S") AnnotationAssertion( "InChI=1S/CH4S/c1-2/h2H,1H3") AnnotationAssertion( "LSDPWZHWYPCBBB-UHFFFAOYSA-N") AnnotationAssertion( "48.10846") AnnotationAssertion( "48.00337") AnnotationAssertion( "CS") AnnotationAssertion( "CHEBI:14586") AnnotationAssertion( "CHEBI:25225") AnnotationAssertion( "CHEBI:6814") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-93-1") AnnotationAssertion( "KEGG:C00409") AnnotationAssertion( "KNApSAcK:C00001258") AnnotationAssertion( "PDBeChem:MEE") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0238") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methanethiol") AnnotationAssertion(Annotation( "UniProt") "methanethiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylmercaptan") AnnotationAssertion( "CHEBI:16007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanethiol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylaldehyde) AnnotationAssertion( "A hydroxybenzaldehyde carrying a hydroxy substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O2") AnnotationAssertion( "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H") AnnotationAssertion( "SMQUZDBALVYZAC-UHFFFAOYSA-N") AnnotationAssertion( "122.12134") AnnotationAssertion( "122.03678") AnnotationAssertion( "[H]C(=O)c1ccccc1O") AnnotationAssertion( "CHEBI:15060") AnnotationAssertion( "CHEBI:26593") AnnotationAssertion( "CHEBI:49777") AnnotationAssertion( "CHEBI:9005") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:471388") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-02-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-02-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-02-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3273") AnnotationAssertion( "HMDB:HMDB0034170") AnnotationAssertion( "KEGG:C06202") AnnotationAssertion( "MetaCyc:SALICYLALDEHYDE") AnnotationAssertion( "PDBeChem:NK") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18247142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23379671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23715243") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471388") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0337") AnnotationAssertion( "Wikipedia:Salicylaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybenzaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicylaldehyde") AnnotationAssertion(Annotation( "UniProt") "salicylaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxybenzaldehyde") AnnotationAssertion(Annotation( "ChEBI") "Salicylaldehyd") AnnotationAssertion(Annotation( "ChEBI") "Salizylaldehyd") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Hydroxybenzaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-formylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "salicylal") AnnotationAssertion( "CHEBI:16008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylaldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-oxoproline) AnnotationAssertion( "An oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle.") AnnotationAssertion( "0") AnnotationAssertion( "C5H7NO3") AnnotationAssertion( "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)") AnnotationAssertion( "ODHCTXKNWHHXJC-UHFFFAOYSA-N") AnnotationAssertion( "129.11400") AnnotationAssertion( "129.04259") AnnotationAssertion( "OC(=O)C1CCC(=O)N1") AnnotationAssertion( "CHEBI:12157") AnnotationAssertion( "CHEBI:20624") AnnotationAssertion( "CHEBI:2116") AnnotationAssertion( "CHEBI:44943") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:82131") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149-87-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:149-87-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23217740") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:82131") AnnotationAssertion( "Wikipedia:Pyroglutamic_acid") AnnotationAssertion(Annotation( "PDBeChem") "5-OXOPROLINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Oxoproline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxoproline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxopyrrolidine-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-pyrrolidone-5-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Pyrrolidone-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "5-oxo-DL-proline") AnnotationAssertion(Annotation( "IUPAC") "Glp") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyroglutamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyroglutamic acid") AnnotationAssertion( "CHEBI:16010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-oxoproline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-ethylhexan-1-ol) AnnotationAssertion( "A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C8H18O") AnnotationAssertion( "InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3") AnnotationAssertion( "YIWUKEYIRIRTPP-UHFFFAOYSA-N") AnnotationAssertion( "130.22792") AnnotationAssertion( "130.13577") AnnotationAssertion( "CCCCC(CC)CO") AnnotationAssertion( "CHEBI:1093") AnnotationAssertion( "CHEBI:11574") AnnotationAssertion( "CHEBI:19574") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:104-76-7") AnnotationAssertion( "HMDB:HMDB0031231") AnnotationAssertion( "KEGG:C02498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22520499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24529788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24716585") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1719280") AnnotationAssertion( "Wikipedia:2-Ethylhexanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ethylhexan-1-ol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethylhexan-1-ol") AnnotationAssertion(Annotation( "UniProt") "2-ethylhexan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ethyl-1-hexanol") AnnotationAssertion(Annotation( "ChEBI") "2-ethyl-1-hexanol") AnnotationAssertion( "CHEBI:16011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-ethylhexan-1-ol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamic acid) AnnotationAssertion( "An optically active form of glutamic acid having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-VKHMYHEASA-N") AnnotationAssertion( "147.12930") AnnotationAssertion( "147.05316") AnnotationAssertion( "N[C@@H](CCC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:21304") AnnotationAssertion( "CHEBI:42825") AnnotationAssertion( "CHEBI:6224") AnnotationAssertion( "BPDB:2297") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723801") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-86-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-86-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-86-0") AnnotationAssertion( "DrugBank:DB00142") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1310") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3502") AnnotationAssertion( "HMDB:HMDB0000148") AnnotationAssertion( "KEGG:C00025") AnnotationAssertion( "KEGG:D00007") AnnotationAssertion( "KNApSAcK:C00001358") AnnotationAssertion( "LINCS:LSM-36375") AnnotationAssertion( "MetaCyc:GLT") AnnotationAssertion( "PDBeChem:GLU_LFOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15930465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16719819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16892196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19581495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22219301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723801") AnnotationAssertion( "Wikipedia:L-Glutamic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminopentanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glutamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-aminopentanedioic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-glutamic acid") AnnotationAssertion(Annotation( "ChEBI") "E") AnnotationAssertion(Annotation( "PDBeChem") "GLUTAMIC ACID") AnnotationAssertion(Annotation( "ChEBI") "Glu") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutamate") AnnotationAssertion(Annotation( "ChEBI") "L-Glu") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glutaminic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Glutaminsaeure") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acide glutamique") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acido glutamico") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acidum glutamicum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "glutamic acid") AnnotationAssertion( "CHEBI:16015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroxyacetone) AnnotationAssertion( "A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2") AnnotationAssertion( "RXKJFZQQPQGTFL-UHFFFAOYSA-N") AnnotationAssertion( "90.078") AnnotationAssertion( "90.03169") AnnotationAssertion( "C(CO)(CO)=O") AnnotationAssertion( "CHEBI:14340") AnnotationAssertion( "CHEBI:24354") AnnotationAssertion( "CHEBI:39809") AnnotationAssertion( "CHEBI:5453") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1740268") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96-26-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:96-26-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:96-26-4") AnnotationAssertion( "DrugBank:DB01775") AnnotationAssertion( "HMDB:HMDB0001882") AnnotationAssertion( "KEGG:C00184") AnnotationAssertion( "KEGG:D07841") AnnotationAssertion( "MetaCyc:DIHYDROXYACETONE") AnnotationAssertion( "PDBeChem:2HA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20936361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21549029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21598406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23554234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23748086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24209782") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1740268") AnnotationAssertion( "Wikipedia:Dihydroxyacetone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dihydroxypropan-2-one") AnnotationAssertion(Annotation( "PDBeChem") "DIHYDROXYACETONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroxyacetone") AnnotationAssertion(Annotation( "UniProt") "dihydroxyacetone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dihydroxy-2-propanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dihydroxyacetone") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Dihydroxydimethyl ketone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dihydroxypropan-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Dihydroxypropanone") AnnotationAssertion(Annotation( "ChEBI") "1,3-propanediol-2-one") AnnotationAssertion(Annotation( "HMDB") "Bis(hydroxymethyl) ketone") AnnotationAssertion(Annotation( "ChEBI") "DHA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerone") AnnotationAssertion(Annotation( "HMDB") "alpha,alpha'-dihydroxyacetone") AnnotationAssertion( "CHEBI:16016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxyacetone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminophenazone) AnnotationAssertion( "A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17N3O") AnnotationAssertion( "InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3") AnnotationAssertion( "RMMXTBMQSGEXHJ-UHFFFAOYSA-N") AnnotationAssertion( "231.29360") AnnotationAssertion( "231.13716") AnnotationAssertion( "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:222626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-15-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:58-15-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-15-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:58-15-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-15-1") AnnotationAssertion( "DrugBank:DB01424") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:171") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:103164") AnnotationAssertion( "HMDB:HMDB0015493") AnnotationAssertion( "KEGG:C07539") AnnotationAssertion( "KEGG:D00556") AnnotationAssertion( "LINCS:LSM-20000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23603897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23727364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24428683") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:222626") AnnotationAssertion( "Wikipedia:Aminophenazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Dimethylamino)phenazone") AnnotationAssertion(Annotation( "ChemIDplus") "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone") AnnotationAssertion(Annotation( "ChemIDplus") "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Dimethylamino)antipyrine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone") AnnotationAssertion(Annotation( "ChemIDplus") "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Dimethylaminoantipyrine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Dimethylaminophenazone") AnnotationAssertion(Annotation( "ChemIDplus") "Aminofenazone") AnnotationAssertion(Annotation( "ChEBI") "Aminophenazon") AnnotationAssertion(Annotation( "KEGG_DRUG") "Aminopyrine") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminoantipyrine") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminoazophene") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminophenazon") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminophenazone") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminophenyldimethylpyrazolone") AnnotationAssertion(Annotation( "DrugBank") "Dipyrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aminofenazona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "aminophenazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aminophenazonum") AnnotationAssertion( "CHEBI:160246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminophenazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylethanolamine) AnnotationAssertion( "A class of glycerophospholipids in which a phosphatidyl group is esterified to the hydroxy group of ethanolamine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H12NO8PR2") AnnotationAssertion( "269.146") AnnotationAssertion( "269.03005") AnnotationAssertion( "O(P(=O)(OCCN)O)CC(OC(*)=O)COC(*)=O") AnnotationAssertion( "CHEBI:12701") AnnotationAssertion( "CHEBI:14803") AnnotationAssertion( "CHEBI:26030") AnnotationAssertion( "CHEBI:26031") AnnotationAssertion( "CHEBI:7661") AnnotationAssertion( "CHEBI:8129") AnnotationAssertion( "DrugBank:DB04327") AnnotationAssertion( "HMDB:HMDB0060501") AnnotationAssertion( "KEGG:C00350") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP02010000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10540156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11042504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11159918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12139474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15653902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16037249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16303767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16620109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18034796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18259190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18398168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18462396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18570887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18957134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19393163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23354482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23369752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3196084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7980848") AnnotationAssertion( "Wikipedia:Phosphatidylethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphatidylethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphatidyl(amino)ethanols") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphatidylethanolamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(3-Phosphatidyl)-ethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(3-Phosphatidyl)ethanolamine") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2-diacyl-sn-glycero-3-phosphoethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cephalin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine") AnnotationAssertion(Annotation( "ChEBI") "PE") AnnotationAssertion(Annotation( "ChEBI") "PtdEtn") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylethanolamines") AnnotationAssertion( "CHEBI:16038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cytosine) AnnotationAssertion( "An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5N3O") AnnotationAssertion( "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)") AnnotationAssertion( "OPTASPLRGRRNAP-UHFFFAOYSA-N") AnnotationAssertion( "111.10212") AnnotationAssertion( "111.04326") AnnotationAssertion( "Nc1cc[nH]c(=O)n1") AnnotationAssertion( "CHEBI:14066") AnnotationAssertion( "CHEBI:23531") AnnotationAssertion( "CHEBI:4072") AnnotationAssertion( "CHEBI:41732") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2637") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-30-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71-30-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-30-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82472") AnnotationAssertion( "HMDB:HMDB0000630") AnnotationAssertion( "KEGG:C00380") AnnotationAssertion( "KNApSAcK:C00001498") AnnotationAssertion( "MetaCyc:CYTOSINE") AnnotationAssertion( "PDBeChem:CYT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14253484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7877593") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2637") AnnotationAssertion( "Wikipedia:Cytosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminopyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytosine") AnnotationAssertion(Annotation( "UniProt") "cytosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-amino-2(1H)-pyrimidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-amino-2-hydroxypyrimidine") AnnotationAssertion(Annotation( "ChEBI") "C") AnnotationAssertion(Annotation( "CBN") "Cyt") AnnotationAssertion(Annotation( "ChEBI") "Cytosin") AnnotationAssertion(Annotation( "ChEBI") "Zytosin") AnnotationAssertion( "CHEBI:16040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (halide anion) AnnotationAssertion( "A monoatomic monoanion resulting from the addition of an electron to any halogen atom.") AnnotationAssertion( "-1") AnnotationAssertion( "X") AnnotationAssertion( "0.0") AnnotationAssertion( "0.0") AnnotationAssertion( "[*-]") AnnotationAssertion( "CHEBI:14384") AnnotationAssertion( "CHEBI:5605") AnnotationAssertion( "KEGG:C00462") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "halide ions") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Halide") AnnotationAssertion(Annotation( "UniProt") "a halide anion") AnnotationAssertion(Annotation( "ChEBI") "halide anions") AnnotationAssertion(Annotation( "ChEBI") "halide(1-)") AnnotationAssertion(Annotation( "ChEBI") "halides") AnnotationAssertion(Annotation( "ChEBI") "halogen anion") AnnotationAssertion( "CHEBI:16042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halide anion") SubClassOf( ) SubClassOf( ) # Class: (propene) AnnotationAssertion( "An alkene that is propane with a double bond at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6") AnnotationAssertion( "InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3") AnnotationAssertion( "QQONPFPTGQHPMA-UHFFFAOYSA-N") AnnotationAssertion( "42.07974") AnnotationAssertion( "42.04695") AnnotationAssertion( "CC=C") AnnotationAssertion( "CHEBI:14906") AnnotationAssertion( "CHEBI:26309") AnnotationAssertion( "CHEBI:8486") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1696878") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-07-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115-07-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-07-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:852") AnnotationAssertion( "KEGG:C11505") AnnotationAssertion( "MetaCyc:PROPENE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24242248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24504669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696878") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0067") AnnotationAssertion( "Wikipedia:Propene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prop-1-ene") AnnotationAssertion(Annotation( "UniProt") "propene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-propene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-propylene") AnnotationAssertion(Annotation( "IUPAC") "CH2=CH-CH3") AnnotationAssertion(Annotation( "ChEBI") "R-1270") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylethene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylethylene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "propylene") AnnotationAssertion( "CHEBI:16052") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleimide) AnnotationAssertion( "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure.") AnnotationAssertion( "0") AnnotationAssertion( "C4H3NO2") AnnotationAssertion( "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)") AnnotationAssertion( "PEEHTFAAVSWFBL-UHFFFAOYSA-N") AnnotationAssertion( "97.07210") AnnotationAssertion( "97.01638") AnnotationAssertion( "O=C1NC(=O)C=C1") AnnotationAssertion( "CHEBI:14560") AnnotationAssertion( "CHEBI:6654") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:541-59-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:541-59-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:541-59-3") AnnotationAssertion( "KEGG:C07272") AnnotationAssertion( "MetaCyc:MALEIMIDE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11961142") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:106910") AnnotationAssertion( "Wikipedia:Maleimide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-pyrrole-2,5-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Maleimide") AnnotationAssertion(Annotation( "UniProt") "maleimide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,5-Pyrroledione") AnnotationAssertion(Annotation( "ChemIDplus") "Maleic imide") AnnotationAssertion( "CHEBI:16072") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleimide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-amino-beta-hydroxybutyric acid) AnnotationAssertion( "A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO3") AnnotationAssertion( "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)") AnnotationAssertion( "YQGDEPYYFWUPGO-UHFFFAOYSA-N") AnnotationAssertion( "119.11920") AnnotationAssertion( "119.05824") AnnotationAssertion( "NCC(O)CC(O)=O") AnnotationAssertion( "CHEBI:1780") AnnotationAssertion( "CHEBI:20311") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721708") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1752568") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:352-21-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:352-21-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1263") AnnotationAssertion( "KEGG:C03678") AnnotationAssertion( "KEGG:D00174") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-3-hydroxybutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Amino-beta-hydroxybutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-GABA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Amino-3-hydroxybutanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-3-hydroxybutyric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GABOB") AnnotationAssertion( "CHEBI:16080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-amino-beta-hydroxybutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiosulfate(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "O3S2") AnnotationAssertion( "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2") AnnotationAssertion( "DHCDFWKWKRSZHF-UHFFFAOYSA-L") AnnotationAssertion( "112.13020") AnnotationAssertion( "111.92998") AnnotationAssertion( "[O-]S([S-])(=O)=O") AnnotationAssertion( "CHEBI:15242") AnnotationAssertion( "CHEBI:45922") AnnotationAssertion( "CHEBI:9569") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14383-50-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2031") AnnotationAssertion( "PDBeChem:THJ") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfurothioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidosulfidosulfate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hyposulfite") AnnotationAssertion(Annotation( "ChEBI") "S2O3") AnnotationAssertion(Annotation( "IUPAC") "S2O3(2-)") AnnotationAssertion(Annotation( "PDBeChem") "TETRATHIONATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiosulfate") AnnotationAssertion(Annotation( "IUPAC") "[SO3S](2-)") AnnotationAssertion(Annotation( "ChemIDplus") "thiosulfate ion(2-)") AnnotationAssertion(Annotation( "ChemIDplus") "thiosulphate") AnnotationAssertion(Annotation( "IUPAC") "trioxido-1kappa(3)O-disulfate(S--S)(2-)") AnnotationAssertion( "CHEBI:16094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosulfate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propane-1,3-diol) AnnotationAssertion( "The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O2") AnnotationAssertion( "InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2") AnnotationAssertion( "YPFDHNVEDLHUCE-UHFFFAOYSA-N") AnnotationAssertion( "76.09442") AnnotationAssertion( "76.05243") AnnotationAssertion( "OCCCO") AnnotationAssertion( "CHEBI:14902") AnnotationAssertion( "CHEBI:26286") AnnotationAssertion( "CHEBI:44868") AnnotationAssertion( "CHEBI:8471") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:504-63-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:504-63-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:504-63-2") AnnotationAssertion( "DrugBank:DB02774") AnnotationAssertion( "KEGG:C02457") AnnotationAssertion( "MetaCyc:CPD-347") AnnotationAssertion( "PDBeChem:PDO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10531640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16020043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969155") AnnotationAssertion( "Wikipedia:1,3-Propanediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propane-1,3-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,3-diol") AnnotationAssertion(Annotation( "UniProt") "propane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(HOCH2)2CH2") AnnotationAssertion(Annotation( "PDBeChem") "1,3-PROPANDIOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dihydroxypropane") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-propylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-propylenediol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(hydroxymethyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-deoxyglycerol") AnnotationAssertion(Annotation( "ChEBI") "CH2(CH2OH)2") AnnotationAssertion(Annotation( "ChEBI") "HO(CH2)3OH") AnnotationAssertion(Annotation( "ChEBI") "HOCH2CH2CH2OH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimethylene glycol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-propylene glycol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "omega-propanediol") AnnotationAssertion( "CHEBI:16109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propane-1,3-diol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2-diacyl-sn-glycero-3-phosphocholine(1+)) AnnotationAssertion( "A phosphatidylcholine that is a glycerol phosphatide (phosphoglyceride, glycerophospholipid) in which the hydroxy group of choline is esterified with the phosphate group of phosphatidic acid.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H19NO8PR2") AnnotationAssertion( "312.234") AnnotationAssertion( "312.08483") AnnotationAssertion( "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O") AnnotationAssertion( "CHEBI:11148") AnnotationAssertion( "CHEBI:11753") AnnotationAssertion( "CHEBI:1681") AnnotationAssertion( "CHEBI:18878") AnnotationAssertion( "CHEBI:20200") AnnotationAssertion( "CHEBI:23660") AnnotationAssertion( "CHEBI:26029") AnnotationAssertion( "CHEBI:44694") AnnotationAssertion( "CHEBI:8128") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8002-43-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8002-43-5") AnnotationAssertion( "KEGG:C00157") AnnotationAssertion( "PDBeChem:PC1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3196084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7192727") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-diacyl-sn-glycero-3-phosphocholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "(3-sn-phosphatidyl)choline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Diacyl-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phosphocholines") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Choline phosphatide") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-phosphatidylcholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lecithin") AnnotationAssertion(Annotation( "ChEBI") "PC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphatidyl-N-trimethylethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphatidylcholine") AnnotationAssertion(Annotation( "ChemIDplus") "lecithins") AnnotationAssertion( "CHEBI:16110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-diacyl-sn-glycero-3-phosphocholine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholesterol) AnnotationAssertion( "A cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C27H46O") AnnotationAssertion( "InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1") AnnotationAssertion( "HVYWMOMLDIMFJA-DPAQBDIFSA-N") AnnotationAssertion( "386.655") AnnotationAssertion( "386.35487") AnnotationAssertion( "C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C") AnnotationAssertion( "CHEBI:13982") AnnotationAssertion( "CHEBI:23204") AnnotationAssertion( "CHEBI:3659") AnnotationAssertion( "CHEBI:41564") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2060565") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-88-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-88-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-88-5") AnnotationAssertion( "DrugBank:DB04540") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:550297") AnnotationAssertion( "HMDB:HMDB0000067") AnnotationAssertion( "KEGG:C00187") AnnotationAssertion( "KEGG:D00040") AnnotationAssertion( "KNApSAcK:C00003648") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01010001") AnnotationAssertion( "MetaCyc:CHOLESTEROL") AnnotationAssertion( "PDBeChem:CLR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10901445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11412894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24287311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25308664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25451949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25522988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25658343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25977713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4696527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8838010") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2060565") AnnotationAssertion( "Wikipedia:Cholesterol") AnnotationAssertion(Annotation( "PDBeChem") "CHOLESTEROL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholesterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholest-5-en-3beta-ol") AnnotationAssertion(Annotation( "UniProt") "cholesterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3beta,14beta,17alpha)-cholest-5-en-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholest-5-en-3beta-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Cholesterin") AnnotationAssertion( "CHEBI:16113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholesterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (berberine) AnnotationAssertion( "+1") AnnotationAssertion( "C20H18NO4") AnnotationAssertion( "InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1") AnnotationAssertion( "YBHILYKTIRIUTE-UHFFFAOYSA-N") AnnotationAssertion( "336.36126") AnnotationAssertion( "336.12303") AnnotationAssertion( "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC") AnnotationAssertion( "CHEBI:13893") AnnotationAssertion( "CHEBI:22753") AnnotationAssertion( "CHEBI:3066") AnnotationAssertion( "CHEBI:41098") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3570374") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2086-83-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2086-83-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2086-83-1") AnnotationAssertion( "Chemspider:2263") AnnotationAssertion( "DrugBank:DB04115") AnnotationAssertion( "FooDB:FDB023165") AnnotationAssertion( "HMDB:HMDB0003409") AnnotationAssertion( "KEGG:C00757") AnnotationAssertion( "KNApSAcK:C00001819") AnnotationAssertion( "LINCS:LSM-6553") AnnotationAssertion( "MetaCyc:BERBERINE") AnnotationAssertion( "PDBeChem:BER") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11860742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12232209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12428952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12433089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12468268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15040083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15531889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15768991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16379555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16448624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16505103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17089049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17295371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17531424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18537696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19014947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19336898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19640223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19652370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19704371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20471843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20847417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21401114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21420512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21500372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21661731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23231038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26167392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8730735") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:berberine") AnnotationAssertion( "Wikipedia:Berberine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium") AnnotationAssertion(Annotation( "PDBeChem") "BERBERINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Berberine") AnnotationAssertion(Annotation( "UniProt") "berberine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "5,6-dihydro-9,10-dimethoxy-1,3-benzodioxolo[5,6-a]benzo[g]quinolizinium") AnnotationAssertion(Annotation( "IUPAC") "7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-[methylenebis(oxy)]berbinium") AnnotationAssertion(Annotation( "ChEBI") "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium") AnnotationAssertion(Annotation( "ChemIDplus") "Berberin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Umbellatine") AnnotationAssertion( "CHEBI:16118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "berberine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecan-1-ol) AnnotationAssertion( "A long-chain primary fatty alcohol that is hexadecane substituted by a hydroxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C16H34O") AnnotationAssertion( "InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3") AnnotationAssertion( "BXWNKGSJHAJOGX-UHFFFAOYSA-N") AnnotationAssertion( "242.447") AnnotationAssertion( "242.26097") AnnotationAssertion( "C(CCCCCCCCCCCCCCC)O") AnnotationAssertion( "CHEBI:14396") AnnotationAssertion( "CHEBI:24538") AnnotationAssertion( "CHEBI:45015") AnnotationAssertion( "CHEBI:5696") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36653-82-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:36653-82-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:36653-82-4") AnnotationAssertion( "DrugBank:DB09494") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4750") AnnotationAssertion( "FooDB:FDB003051") AnnotationAssertion( "HMDB:HMDB0003424") AnnotationAssertion( "KEGG:C00823") AnnotationAssertion( "KEGG:D00099") AnnotationAssertion( "KNApSAcK:C00052572") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000061") AnnotationAssertion( "MetaCyc:CPD-348") AnnotationAssertion( "PDBeChem:PL3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10884288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12676987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14988513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16839564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16952239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18045091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20429444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24029555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25466225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26830023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31901073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4562642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8733635") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1748475") AnnotationAssertion( "Wikipedia:Cetyl_Alcohol") AnnotationAssertion(Annotation( "PDBeChem") "HEXADECAN-1-OL") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecan-1-ol") AnnotationAssertion(Annotation( "UniProt") "hexadecan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hexadecanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-cetanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-hexadecyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "16-Hexadecanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cetyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "Cetylalkohol") AnnotationAssertion(Annotation( "ChEBI") "FEMA 2554") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexadecanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Palmityl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "cetanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-1-hexadecanol") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexadecyl alcohol") AnnotationAssertion( "CHEBI:16125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonia) AnnotationAssertion( "An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms.") AnnotationAssertion( "0") AnnotationAssertion( "H3N") AnnotationAssertion( "InChI=1S/H3N/h1H3") AnnotationAssertion( "QGZKDVFQNNGYKY-UHFFFAOYSA-N") AnnotationAssertion( "17.03056") AnnotationAssertion( "17.02655") AnnotationAssertion( "[H]N([H])[H]") AnnotationAssertion( "CHEBI:13405") AnnotationAssertion( "CHEBI:13406") AnnotationAssertion( "CHEBI:13407") AnnotationAssertion( "CHEBI:13771") AnnotationAssertion( "CHEBI:22533") AnnotationAssertion( "CHEBI:44269") AnnotationAssertion( "CHEBI:44284") AnnotationAssertion( "CHEBI:44404") AnnotationAssertion( "CHEBI:7434") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587154") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7664-41-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7664-41-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7664-41-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4625") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:79") AnnotationAssertion( "HMDB:HMDB0000051") AnnotationAssertion( "KEGG:C00014") AnnotationAssertion( "KEGG:D02916") AnnotationAssertion( "KNApSAcK:C00007267") AnnotationAssertion( "MetaCyc:AMMONIA") AnnotationAssertion( "MolBase:930") AnnotationAssertion( "PDBeChem:NH3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:110589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11139349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11540049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11746427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11783653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13753780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14663195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15092448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15094021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15554424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15969015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16008360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16050680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16348008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16349403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16614889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16664306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16842901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17025297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17569513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17737668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18670398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22002069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22088435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22100291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22130175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22150211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22342082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22443779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22560242") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587154") AnnotationAssertion( "Wikipedia:Ammonia") AnnotationAssertion(Annotation( "PDBeChem") "AMMONIA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ammonia") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonia") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ammoniak") AnnotationAssertion(Annotation( "IUPAC") "NH3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NH3") AnnotationAssertion(Annotation( "UniProt") "NH3") AnnotationAssertion(Annotation( "ChEBI") "R-717") AnnotationAssertion(Annotation( "MolBase") "[NH3]") AnnotationAssertion(Annotation( "ChEBI") "ammoniac") AnnotationAssertion(Annotation( "ChEBI") "amoniaco") AnnotationAssertion(Annotation( "ChemIDplus") "spirit of hartshorn") AnnotationAssertion( "CHEBI:16134") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonia") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isobutyric acid) AnnotationAssertion( "A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O2") AnnotationAssertion( "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)") AnnotationAssertion( "KQNPFQTWMSNSAP-UHFFFAOYSA-N") AnnotationAssertion( "88.10512") AnnotationAssertion( "88.05243") AnnotationAssertion( "CC(C)C(O)=O") AnnotationAssertion( "CHEBI:1212") AnnotationAssertion( "CHEBI:19710") AnnotationAssertion( "CHEBI:25337") AnnotationAssertion( "CHEBI:40653") AnnotationAssertion( "CHEBI:43397") AnnotationAssertion( "BPDB:3128") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635770") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-31-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-31-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-31-2") AnnotationAssertion( "DrugBank:DB02531") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49630") AnnotationAssertion( "HMDB:HMDB0001873") AnnotationAssertion( "KEGG:C02632") AnnotationAssertion( "KNApSAcK:C00029462") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020071") AnnotationAssertion( "MetaCyc:ISOBUTYRATE") AnnotationAssertion( "PDBeChem:ALQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10757489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17580301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17877388") AnnotationAssertion( "PPDB:3128") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635770") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0383") AnnotationAssertion( "Wikipedia:Isobutyric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "ISOBUTYRIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isobutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylacetic acid") AnnotationAssertion(Annotation( "PDBeChem") "2-METHYL-PROPIONIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methylpropanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-Methylpropionsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethylacetic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isobutanoate") AnnotationAssertion(Annotation( "ChEBI") "Isobuttersaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isobutyrate") AnnotationAssertion(Annotation( "ChEBI") "alpha-isobutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylpropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylpropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iso-C3H7COOH") AnnotationAssertion(Annotation( "ChEBI") "iso-butyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isobutanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isopropylformic acid") AnnotationAssertion( "CHEBI:16135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen sulfide) AnnotationAssertion( "A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen.") AnnotationAssertion( "0") AnnotationAssertion( "H2S") AnnotationAssertion( "InChI=1S/H2S/h1H2") AnnotationAssertion( "RWSOTUBLDIXVET-UHFFFAOYSA-N") AnnotationAssertion( "34.08188") AnnotationAssertion( "33.98772") AnnotationAssertion( "[H]S[H]") AnnotationAssertion( "CHEBI:13356") AnnotationAssertion( "CHEBI:14414") AnnotationAssertion( "CHEBI:24639") AnnotationAssertion( "CHEBI:43058") AnnotationAssertion( "CHEBI:45489") AnnotationAssertion( "CHEBI:5787") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3535004") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-06-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7783-06-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7783-06-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4260") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:303") AnnotationAssertion( "KEGG:C00283") AnnotationAssertion( "KNApSAcK:C00007266") AnnotationAssertion( "MolBase:1709") AnnotationAssertion( "PDBeChem:H2S") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11788560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14654297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15003943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15607739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16446402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18098324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18524810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18948540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19695225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22004989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22378060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22473176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22486842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22520971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22787557") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0239") AnnotationAssertion( "Wikipedia:Hydrogen_sulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen sulfide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridosulfur") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(sulfide)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen sulfide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2S") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "H2S") AnnotationAssertion(Annotation( "PDBeChem") "HYDROSULFURIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen-sulfide") AnnotationAssertion(Annotation( "ChemIDplus") "Schwefelwasserstoff") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfide") AnnotationAssertion(Annotation( "MolBase") "[SH2]") AnnotationAssertion(Annotation( "ChemIDplus") "acide sulfhydrique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dihydrogen monosulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dihydrogen sulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydrogen monosulfide") AnnotationAssertion(Annotation( "ChemIDplus") "hydrogen sulphide") AnnotationAssertion(Annotation( "ChemIDplus") "hydrogene sulfure") AnnotationAssertion(Annotation( "ChEBI") "sulfure d'hydrogene") AnnotationAssertion( "CHEBI:16136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen sulfide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chondroitin D-glucuronate) AnnotationAssertion( "A mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units.") AnnotationAssertion( "(C14H21NO11)nH2O") AnnotationAssertion( "CHEBI:13989") AnnotationAssertion( "CHEBI:13992") AnnotationAssertion( "CHEBI:23221") AnnotationAssertion( "CHEBI:3673") AnnotationAssertion( "KEGG:C00401") AnnotationAssertion( "KEGG:G11334") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chondroitin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chondroitin-D-glucuronate") AnnotationAssertion( "CHEBI:16137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chondroitin D-glucuronate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoate) AnnotationAssertion( "The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O2") AnnotationAssertion( "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1") AnnotationAssertion( "WPYMKLBDIGXBTP-UHFFFAOYSA-M") AnnotationAssertion( "121.11340") AnnotationAssertion( "121.02950") AnnotationAssertion( "[O-]C(=O)c1ccccc1") AnnotationAssertion( "CHEBI:13879") AnnotationAssertion( "CHEBI:22717") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1862486") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:766-76-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:766-76-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2945") AnnotationAssertion( "HMDB:HMDB0001870") AnnotationAssertion( "KEGG:C00180") AnnotationAssertion( "MetaCyc:BENZOATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1862486") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0121") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzoate") AnnotationAssertion(Annotation( "UniProt") "benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Benzenecarboxylate") AnnotationAssertion(Annotation( "HMDB") "Benzeneformate") AnnotationAssertion(Annotation( "HMDB") "Benzenemethanoate") AnnotationAssertion(Annotation( "HMDB") "Phenylcarboxylate") AnnotationAssertion(Annotation( "HMDB") "Phenylformate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzoate anion") AnnotationAssertion(Annotation( "ChemIDplus") "benzoic acid, ion(1-)") AnnotationAssertion( "CHEBI:16150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid sulfate) AnnotationAssertion( "A sulfuric ester obtained by the formal condensation of a hydroxy group of any steroid with sulfuric acid.") AnnotationAssertion( "CHEBI:15110") AnnotationAssertion( "CHEBI:26760") AnnotationAssertion( "CHEBI:9264") AnnotationAssertion( "KEGG:C02590") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenolic steroid O-sulfate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Steroid O-sulfate") AnnotationAssertion(Annotation( "ChEBI") "steroid O-sulfates") AnnotationAssertion(Annotation( "ChEBI") "steroid sulfates") AnnotationAssertion( "CHEBI:16158") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (S-carboxymethyl-L-cysteine) AnnotationAssertion( "An L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO4S") AnnotationAssertion( "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1") AnnotationAssertion( "GBFLZEXEOZUWRN-VKHMYHEASA-N") AnnotationAssertion( "179.19530") AnnotationAssertion( "179.02523") AnnotationAssertion( "N[C@@H](CSCC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:12745") AnnotationAssertion( "CHEBI:22040") AnnotationAssertion( "CHEBI:41438") AnnotationAssertion( "CHEBI:8954") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1725012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:638-23-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:638-23-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4160") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1043764") AnnotationAssertion( "HMDB:HMDB0029415") AnnotationAssertion( "KEGG:C03727") AnnotationAssertion( "KEGG:D00175") AnnotationAssertion( "MetaCyc:CPD-44") AnnotationAssertion( "PDBeChem:CCS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19126298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22497630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23728642") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725012") AnnotationAssertion( "Wikipedia:Carbocisteine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-(carboxymethyl)-L-cysteine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Carboxymethyl-L-cysteine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(L)-2-Amino-3-(carboxymethylthio)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-S-(carboxymethyl)cysteine") AnnotationAssertion(Annotation( "ChemIDplus") "L-3-((carboxymethyl)thio)alanine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Carbocisteine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mucodyne") AnnotationAssertion(Annotation( "ChemIDplus") "S-(carboxymethyl)-(R)-cysteine") AnnotationAssertion(Annotation( "ChEBI") "S-carboxymethylcysteine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbocisteina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbocisteine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbocisteinum") AnnotationAssertion(Annotation( "ChemIDplus") "carbocysteine") AnnotationAssertion( "CHEBI:16163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-carboxymethyl-L-cysteine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrogallol) AnnotationAssertion( "A benzenetriol carrying hydroxy groups at positions 1, 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O3") AnnotationAssertion( "InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H") AnnotationAssertion( "WQGWDDDVZFFDIG-UHFFFAOYSA-N") AnnotationAssertion( "126.11004") AnnotationAssertion( "126.03169") AnnotationAssertion( "Oc1cccc(O)c1O") AnnotationAssertion( "CHEBI:11135") AnnotationAssertion( "CHEBI:14985") AnnotationAssertion( "CHEBI:22708") AnnotationAssertion( "CHEBI:45264") AnnotationAssertion( "CHEBI:482") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-66-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-66-1") AnnotationAssertion( "HMDB:HMDB0013674") AnnotationAssertion( "KEGG:C01108") AnnotationAssertion( "KNApSAcK:C00002670") AnnotationAssertion( "MetaCyc:PYROGALLOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10427737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18506365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18760383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19948158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24415452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24458986") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:907431") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0025") AnnotationAssertion( "Wikipedia:Pyrogallol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrogallol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2,3-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3-Benzenetriol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3-Trihydroxybenzene") AnnotationAssertion(Annotation( "UniProt") "1,2,3-trihydroxybenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrogallic acid") AnnotationAssertion(Annotation( "ChEBI") "benzene-1,2,3-triol") AnnotationAssertion( "CHEBI:16164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrogallol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aztreonam) AnnotationAssertion( "A synthetic monocyclic beta-lactam antibiotic (monobactam), used primarily to treat infections caused by Gram-negative bacteria. It inhibits mucopeptide synthesis in the bacterial cell wall, thereby blocking peptidoglycan crosslinking.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17N5O8S2") AnnotationAssertion( "InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1") AnnotationAssertion( "WZPBZJONDBGPKJ-VEHQQRBSSA-N") AnnotationAssertion( "435.43300") AnnotationAssertion( "435.05185") AnnotationAssertion( "C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\\c2csc([NH3+])n2)C(=O)N1S([O-])(=O)=O") AnnotationAssertion( "CHEBI:2960") AnnotationAssertion( "CHEBI:41008") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3577211") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78110-38-0") AnnotationAssertion( "DrugBank:DB00355") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:279") AnnotationAssertion( "KEGG:C06840") AnnotationAssertion( "KEGG:D00240") AnnotationAssertion( "PDBeChem:AZR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15123864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24119095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24176390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24369293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25049240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25091537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25295210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:NL8100571") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3577211") AnnotationAssertion( "Wikipedia:Aztreonam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-3-{(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-[(2-carboxypropan-2-yloxy)imino]acetamido}-2-methyl-4-oxoazetidine-1-sulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z,)-2-((((2-Amino-4-thiazolyl)(((2S,3S,)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl)methylene)amino)oxy)-2-methylpropionic acid") AnnotationAssertion(Annotation( "ChEBI") "AZT") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Azactam") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Primbactam") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "aztreonam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aztreonamum") AnnotationAssertion( "CHEBI:161680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aztreonam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylglycine) AnnotationAssertion( "An N-acyl-amino acid in which amino acid specified is glycine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4NO3R") AnnotationAssertion( "102.06880") AnnotationAssertion( "102.01912") AnnotationAssertion( "OC(=O)CNC([*])=O") AnnotationAssertion( "CHEBI:12484") AnnotationAssertion( "CHEBI:21660") AnnotationAssertion( "CHEBI:7238") AnnotationAssertion( "KEGG:C02055") AnnotationAssertion( "MetaCyc:CPD-426") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:16180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylglycine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methane) AnnotationAssertion( "A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC).") AnnotationAssertion( "0") AnnotationAssertion( "CH4") AnnotationAssertion( "InChI=1S/CH4/h1H4") AnnotationAssertion( "VNWKTOKETHGBQD-UHFFFAOYSA-N") AnnotationAssertion( "16.04246") AnnotationAssertion( "16.03130") AnnotationAssertion( "[H]C([H])([H])[H]") AnnotationAssertion( "CHEBI:14585") AnnotationAssertion( "CHEBI:25220") AnnotationAssertion( "CHEBI:6811") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1718732") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-82-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-82-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-82-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:59") AnnotationAssertion( "HMDB:HMDB0002714") AnnotationAssertion( "KEGG:C01438") AnnotationAssertion( "MetaCyc:CH4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17791569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23104415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23353606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23376302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23397538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23718889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23739479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23742231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23756351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24132456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24161402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24259373") AnnotationAssertion( "Patent:FR994032") AnnotationAssertion( "Patent:US2583090") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718732") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0095") AnnotationAssertion( "Wikipedia:Methane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methane") AnnotationAssertion(Annotation( "ChEBI") "methane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methane") AnnotationAssertion(Annotation( "UniProt") "methane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrahydridocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH4") AnnotationAssertion(Annotation( "ChEBI") "Methan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "marsh gas") AnnotationAssertion(Annotation( "ChEBI") "metano") AnnotationAssertion(Annotation( "ChemIDplus") "methyl hydride") AnnotationAssertion( "CHEBI:16183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfate) AnnotationAssertion( "A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "O4S") AnnotationAssertion( "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2") AnnotationAssertion( "QAOWNCQODCNURD-UHFFFAOYSA-L") AnnotationAssertion( "96.06360") AnnotationAssertion( "95.95283") AnnotationAssertion( "[O-]S([O-])(=O)=O") AnnotationAssertion( "CHEBI:15135") AnnotationAssertion( "CHEBI:45687") AnnotationAssertion( "CHEBI:9335") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3648446") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14808-79-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14808-79-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2120") AnnotationAssertion( "HMDB:HMDB0001448") AnnotationAssertion( "KEGG:C00059") AnnotationAssertion( "KEGG:D05963") AnnotationAssertion( "MetaCyc:SULFATE") AnnotationAssertion( "PDBeChem:SO4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11200094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11452993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11581495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11798107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12166931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12668033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14597181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15093386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15984785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16186560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16345535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16347366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16348007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16483812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16534979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16656509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16742508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16742518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17120760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17420092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17709180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18398178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18815700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18846414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19047345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19244483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19544990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19628332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19812358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30398859") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3648446") AnnotationAssertion( "Wikipedia:Sulfate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfate") AnnotationAssertion(Annotation( "UniProt") "sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxidosulfate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxosulfate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxosulfate(VI)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "SO4(2-)") AnnotationAssertion(Annotation( "PDBeChem") "SULFATE ION") AnnotationAssertion(Annotation( "HMDB") "Sulfate anion(2-)") AnnotationAssertion(Annotation( "HMDB") "Sulfate dianion") AnnotationAssertion(Annotation( "HMDB") "Sulfate(2-)") AnnotationAssertion(Annotation( "HMDB") "Sulfuric acid ion(2-)") AnnotationAssertion(Annotation( "IUPAC") "[SO4](2-)") AnnotationAssertion(Annotation( "ChEBI") "sulphate") AnnotationAssertion(Annotation( "ChEBI") "sulphate ion") AnnotationAssertion( "CHEBI:16189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleic acid) AnnotationAssertion( "An octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry.") AnnotationAssertion( "0") AnnotationAssertion( "C18H34O2") AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-") AnnotationAssertion( "ZQPPMHVWECSIRJ-KTKRTIGZSA-N") AnnotationAssertion( "282.46140") AnnotationAssertion( "282.25588") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:104361") AnnotationAssertion( "CHEBI:25664") AnnotationAssertion( "CHEBI:44741") AnnotationAssertion( "CHEBI:7741") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726542") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-80-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-80-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-80-1") AnnotationAssertion( "DrugBank:DB04224") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3400") AnnotationAssertion( "ECMDB:ECMDB21348") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:109551") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:57556") AnnotationAssertion( "HMDB:HMDB0000207") AnnotationAssertion( "KEGG:C00712") AnnotationAssertion( "KEGG:D02315") AnnotationAssertion( "KNApSAcK:C00001232") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030002") AnnotationAssertion( "PDBeChem:OLA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15325315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15723125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18772370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19761868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23844805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24819471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25584012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25794012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5332408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6205897") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726542") AnnotationAssertion( "Wikipedia:Oleic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-octadec-9-enoic acid") AnnotationAssertion(Annotation( "PDBeChem") "OLEIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oleic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9Z)-Octadecenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Z)-Octadec-9-enoic acid") AnnotationAssertion(Annotation( "ChEBI") "18:1 n-9") AnnotationAssertion(Annotation( "ChEBI") "18:1Delta9cis") AnnotationAssertion(Annotation( "ChEBI") "C18:1 n-9") AnnotationAssertion(Annotation( "ChEBI") "FA 18:1") AnnotationAssertion(Annotation( "ChEMBL") "Octadec-9-enoic acid") AnnotationAssertion(Annotation( "ChEBI") "Oelsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oleate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-9-octadecenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cis-Delta(9)-octadecenoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-oleic acid") AnnotationAssertion( "CHEBI:16196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (urea) AnnotationAssertion( "A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O).") AnnotationAssertion( "0") AnnotationAssertion( "CH4N2O") AnnotationAssertion( "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)") AnnotationAssertion( "XSQUKJJJFZCRTK-UHFFFAOYSA-N") AnnotationAssertion( "60.05534") AnnotationAssertion( "60.03236") AnnotationAssertion( "NC(N)=O") AnnotationAssertion( "CHEBI:15292") AnnotationAssertion( "CHEBI:27218") AnnotationAssertion( "CHEBI:46379") AnnotationAssertion( "CHEBI:9888") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635724") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-13-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-13-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-13-6") AnnotationAssertion( "DrugBank:DB03904") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4264") AnnotationAssertion( "ECMDB:ECMDB04172") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1378") AnnotationAssertion( "HMDB:HMDB0000294") AnnotationAssertion( "KEGG:C00086") AnnotationAssertion( "KEGG:D00023") AnnotationAssertion( "KNApSAcK:C00007314") AnnotationAssertion( "MetaCyc:UREA") AnnotationAssertion( "PDBeChem:URE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18037357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion( "PPDB:1728") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635724") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0165") AnnotationAssertion( "Wikipedia:Urea") AnnotationAssertion( "YMDB:YMDB00003") AnnotationAssertion(Annotation( "PDBeChem") "UREA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Urea") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "urea") AnnotationAssertion(Annotation( "UniProt") "urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PPDB") "1728") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbamide") AnnotationAssertion(Annotation( "ChEBI") "E927b") AnnotationAssertion(Annotation( "ChEBI") "H2NC(O)NH2") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Harnstoff") AnnotationAssertion(Annotation( "ChEBI") "Karbamid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "carbamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "carbonyldiamide") AnnotationAssertion(Annotation( "IUPAC") "ur") AnnotationAssertion(Annotation( "ChEBI") "uree") AnnotationAssertion( "CHEBI:16199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "urea") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phloroglucinol) AnnotationAssertion( "A benzenetriol with hydroxy groups at position 1, 3 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O3") AnnotationAssertion( "InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H") AnnotationAssertion( "QCDYQQDYXPDABM-UHFFFAOYSA-N") AnnotationAssertion( "126.11004") AnnotationAssertion( "126.03169") AnnotationAssertion( "Oc1cc(O)cc(O)c1") AnnotationAssertion( "CHEBI:11159") AnnotationAssertion( "CHEBI:14788") AnnotationAssertion( "CHEBI:22710") AnnotationAssertion( "CHEBI:8114") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-73-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-73-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2153") AnnotationAssertion( "HMDB:HMDB0013675") AnnotationAssertion( "KEGG:C02183") AnnotationAssertion( "KEGG:D00152") AnnotationAssertion( "KNApSAcK:C00002665") AnnotationAssertion( "MetaCyc:CPD-16") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25456733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25640118") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1341907") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0026") AnnotationAssertion( "Wikipedia:Phloroglucinol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phloroglucinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,3,5-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3,5-Benzenetriol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3,5-Trihydroxybenzene") AnnotationAssertion(Annotation( "UniProt") "1,3,5-trihydroxybenzene") AnnotationAssertion(Annotation( "ChEBI") "benzene-1,3,5-triol") AnnotationAssertion(Annotation( "ChemIDplus") "s-Trihydroxybenzene") AnnotationAssertion( "CHEBI:16204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phloroglucinol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphonate(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from phosphonic acid") AnnotationAssertion( "-2") AnnotationAssertion( "HO3P") AnnotationAssertion( "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2") AnnotationAssertion( "ABLZXFCXXLZCGV-UHFFFAOYSA-L") AnnotationAssertion( "79.97990") AnnotationAssertion( "79.96743") AnnotationAssertion( "[H]P([O-])([O-])=O") AnnotationAssertion( "CHEBI:14820") AnnotationAssertion( "CHEBI:39856") AnnotationAssertion( "CHEBI:8154") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1618") AnnotationAssertion( "KEGG:C06701") AnnotationAssertion( "MetaCyc:PHOSPHONATE") AnnotationAssertion( "PDBeChem:2PO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridotrioxidophosphate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridotrioxophosphate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "PHO3(2-)") AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHONATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonate") AnnotationAssertion(Annotation( "IUPAC") "[PHO3](2-)") AnnotationAssertion(Annotation( "IUPAC") "phosphonate") AnnotationAssertion(Annotation( "UniProt") "phosphonate") AnnotationAssertion( "CHEBI:16215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxide) AnnotationAssertion( "-1") AnnotationAssertion( "HO") AnnotationAssertion( "InChI=1S/H2O/h1H2/p-1") AnnotationAssertion( "XLYOFNOQVPJJNP-UHFFFAOYSA-M") AnnotationAssertion( "17.00734") AnnotationAssertion( "17.00329") AnnotationAssertion( "[O-][H]") AnnotationAssertion( "CHEBI:13365") AnnotationAssertion( "CHEBI:13419") AnnotationAssertion( "CHEBI:44641") AnnotationAssertion( "CHEBI:5594") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14280-30-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14280-30-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:24714") AnnotationAssertion( "KEGG:C01328") AnnotationAssertion( "PDBeChem:OH") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridooxygenate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HO-") AnnotationAssertion(Annotation( "PDBeChem") "HYDROXIDE ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxide ion") AnnotationAssertion(Annotation( "IUPAC") "OH(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "OH-") AnnotationAssertion( "CHEBI:16234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanine) AnnotationAssertion( "A 2-aminopurine carrying a 6-oxo substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C5H5N5O") AnnotationAssertion( "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)") AnnotationAssertion( "UYTPUPDQBNUYGX-UHFFFAOYSA-N") AnnotationAssertion( "151.126") AnnotationAssertion( "151.04941") AnnotationAssertion( "C12=C(N=C(NC1=O)N)NC=N2") AnnotationAssertion( "CHEBI:14371") AnnotationAssertion( "CHEBI:14372") AnnotationAssertion( "CHEBI:24443") AnnotationAssertion( "CHEBI:42948") AnnotationAssertion( "CHEBI:5563") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:147911") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73-40-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73-40-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:73-40-5") AnnotationAssertion( "DrugBank:DB02377") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:431879") AnnotationAssertion( "HMDB:HMDB0000132") AnnotationAssertion( "KEGG:C00242") AnnotationAssertion( "KNApSAcK:C00001501") AnnotationAssertion( "MetaCyc:GUANINE") AnnotationAssertion( "PDBeChem:GUN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:147911") AnnotationAssertion( "Wikipedia:Guanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-1,9-dihydro-6H-purin-6-one") AnnotationAssertion(Annotation( "PDBeChem") "GUANINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanine") AnnotationAssertion(Annotation( "UniProt") "guanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-6-hydroxypurine") AnnotationAssertion(Annotation( "ChEBI") "2-amino-6-oxopurine") AnnotationAssertion(Annotation( "ChEBI") "G") AnnotationAssertion(Annotation( "CBN") "Gua") AnnotationAssertion( "CHEBI:16235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethanol) AnnotationAssertion( "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H6O") AnnotationAssertion( "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3") AnnotationAssertion( "LFQSCWFLJHTTHZ-UHFFFAOYSA-N") AnnotationAssertion( "46.06844") AnnotationAssertion( "46.04186") AnnotationAssertion( "CCO") AnnotationAssertion( "CHEBI:14222") AnnotationAssertion( "CHEBI:23978") AnnotationAssertion( "CHEBI:30878") AnnotationAssertion( "CHEBI:30880") AnnotationAssertion( "CHEBI:42377") AnnotationAssertion( "CHEBI:44594") AnnotationAssertion( "CHEBI:4879") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1718733") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-17-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-17-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-17-5") AnnotationAssertion( "DrugBank:DB00898") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1076") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:787") AnnotationAssertion( "HMDB:HMDB0000108") AnnotationAssertion( "KEGG:C00469") AnnotationAssertion( "KEGG:D00068") AnnotationAssertion( "KEGG:D06542") AnnotationAssertion( "KNApSAcK:C00019560") AnnotationAssertion( "MetaCyc:ETOH") AnnotationAssertion( "MolBase:858") AnnotationAssertion( "MolBase:859") AnnotationAssertion( "PDBeChem:EOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11046114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11090978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11198720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11200745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11262320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11303910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11333032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11505026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11590970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11728426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11750186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11754521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11810019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11826039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11981228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12824058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12829422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12888778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12946583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14674846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15019421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15239123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15285839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15464411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15749123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15900217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15902919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16084479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16133132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16352430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16390872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16737463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16891664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16934862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17043811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17663926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17687877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18095657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18249266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18320157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18347649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18408978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18411066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18456322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18513832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18922656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18925476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19280886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19359288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19384566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19458312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19851413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19901811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21762181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21881875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21967628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22019193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22261437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22286266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22306018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336593") AnnotationAssertion( "PPDB:1373") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718733") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0038") AnnotationAssertion( "Wikipedia:Ethanol") AnnotationAssertion(Annotation( "PDBeChem") "ETHANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethanol") AnnotationAssertion(Annotation( "ChEBI") "ethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethanol") AnnotationAssertion(Annotation( "UniProt") "ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxyethane") AnnotationAssertion(Annotation( "ChemIDplus") "Aethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Aethylalkohol") AnnotationAssertion(Annotation( "ChemIDplus") "Alkohol") AnnotationAssertion(Annotation( "ChEBI") "C2H5OH") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dehydrated ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "EtOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylcarbinol") AnnotationAssertion(Annotation( "MolBase") "[CH2Me(OH)]") AnnotationAssertion(Annotation( "MolBase") "[OEtH]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alcohol") AnnotationAssertion(Annotation( "ChEBI") "alcohol etilico") AnnotationAssertion(Annotation( "ChemIDplus") "alcool ethylique") AnnotationAssertion(Annotation( "ChEBI") "etanol") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxyethane") AnnotationAssertion(Annotation( "ChEBI") "spiritus vini") AnnotationAssertion( "CHEBI:16236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-oxo-5beta-steroid) AnnotationAssertion( "Any 3-oxo steroid that has beta- configuration at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CC[C@]4(C2(CCC(C4)=O)C)[H]") AnnotationAssertion( "CHEBI:13602") AnnotationAssertion( "KEGG:C02797") AnnotationAssertion( "MetaCyc:3-Oxo-5-Beta-Steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5beta steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5beta steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5beta- steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5beta- steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5beta-steroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-5beta-steroid") AnnotationAssertion( "CHEBI:1624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-5beta-steroid") SubClassOf( ) SubClassOf( ) # Class: (hydrogen peroxide) AnnotationAssertion( "An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond.") AnnotationAssertion( "0") AnnotationAssertion( "H2O2") AnnotationAssertion( "InChI=1S/H2O2/c1-2/h1-2H") AnnotationAssertion( "MHAJPDPJQMAIIY-UHFFFAOYSA-N") AnnotationAssertion( "34.01468") AnnotationAssertion( "34.00548") AnnotationAssertion( "[H]OO[H]") AnnotationAssertion( "CHEBI:13354") AnnotationAssertion( "CHEBI:13355") AnnotationAssertion( "CHEBI:24637") AnnotationAssertion( "CHEBI:44812") AnnotationAssertion( "CHEBI:5586") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587191") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7722-84-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7722-84-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7722-84-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3281") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:509") AnnotationAssertion( "HMDB:HMDB0003125") AnnotationAssertion( "KEGG:C00027") AnnotationAssertion( "KEGG:D00008") AnnotationAssertion( "MetaCyc:HYDROGEN-PEROXIDE") AnnotationAssertion( "MolBase:932") AnnotationAssertion( "PDBeChem:PEO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10455187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10557015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10849784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11033421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11105916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11318558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11387393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11809417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11864786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11893576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12867293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12934880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14679422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15028418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15133946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15298493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16337875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16463018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16864869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17020896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17179007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17610934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17948137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18179203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18182702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18306736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18443210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18592736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19107210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19229032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19297450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19509065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26352695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26365231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7548021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7581816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8048546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8375042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8451754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9051670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9100841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9168257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9202721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9558114") AnnotationAssertion( "PPDB:387") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587191") AnnotationAssertion( "Wikipedia:Hydrogen_peroxide") AnnotationAssertion(Annotation( "PDBeChem") "HYDROGEN PEROXIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen peroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis(hydridooxygen)(O--O)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen peroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(peroxide)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen peroxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "H2O2") AnnotationAssertion(Annotation( "UniProt") "H2O2") AnnotationAssertion(Annotation( "IUPAC") "HOOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxydol") AnnotationAssertion(Annotation( "MolBase") "[OH(OH)]") AnnotationAssertion(Annotation( "IUPAC") "dihydrogen dioxide") AnnotationAssertion(Annotation( "MetaCyc") "perhydrol") AnnotationAssertion( "CHEBI:16240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen peroxide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quercetin) AnnotationAssertion( "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine.") AnnotationAssertion( "0") AnnotationAssertion( "C15H10O7") AnnotationAssertion( "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H") AnnotationAssertion( "REFJWTPEDVJJIY-UHFFFAOYSA-N") AnnotationAssertion( "302.238") AnnotationAssertion( "302.04265") AnnotationAssertion( "OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1") AnnotationAssertion( "CHEBI:11704") AnnotationAssertion( "CHEBI:14991") AnnotationAssertion( "CHEBI:26472") AnnotationAssertion( "CHEBI:45280") AnnotationAssertion( "CHEBI:8696") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:317313") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:117-39-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:117-39-5") AnnotationAssertion( "DrugBank:DB04216") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3514") AnnotationAssertion( "FooDB:FDB011904") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:579210") AnnotationAssertion( "HMDB:HMDB0005794") AnnotationAssertion( "KEGG:C00389") AnnotationAssertion( "KNApSAcK:C00004631") AnnotationAssertion( "LINCS:LSM-4199") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12110004") AnnotationAssertion( "MetaCyc:CPD-520") AnnotationAssertion( "PDBeChem:QUE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16226777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17015250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17135030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17426744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18096136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18484521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18549926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18564899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18579649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18785622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19043800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19461927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22920589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23342112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23359794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27565033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27589790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27591927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27704720") AnnotationAssertion( "Patent:KR20120121684") AnnotationAssertion( "Patent:US2013012577") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:317313") AnnotationAssertion( "Wikipedia:Quercetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quercetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "ChEBI") "3,3',4',5,7-pentahydroxyflavone") AnnotationAssertion(Annotation( "PDBeChem") "3,5,7,3',4'-PENTAHYDROXYFLAVONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,5,7,3',4'-Pentahydroxyflavone") AnnotationAssertion(Annotation( "ChEBI") "sophoretin") AnnotationAssertion(Annotation( "ChEBI") "xanthaurine") AnnotationAssertion( "CHEBI:16243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quercetin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phospholipid) AnnotationAssertion( "A lipid containing phosphoric acid as a mono- or di-ester. The term encompasses phosphatidic acids and phosphoglycerides.") AnnotationAssertion( "CHEBI:14816") AnnotationAssertion( "CHEBI:26063") AnnotationAssertion( "CHEBI:8150") AnnotationAssertion( "KEGG:C00865") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phospholipid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a phospholipid derivative") AnnotationAssertion(Annotation( "ChEBI") "phospholipids") AnnotationAssertion( "CHEBI:16247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phospholipid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chitosan) AnnotationAssertion( "An aminoglycan consisting of beta-(1->4)-linked D-glucosamine residues.") AnnotationAssertion( "0") AnnotationAssertion( "H2O(C6H11NO4)n") AnnotationAssertion( "CHEBI:13964") AnnotationAssertion( "CHEBI:3599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9012-76-4") AnnotationAssertion( "DrugBank:DB14155") AnnotationAssertion( "FooDB:FDB015634") AnnotationAssertion( "HMDB:HMDB0003404") AnnotationAssertion( "KEGG:C00734") AnnotationAssertion( "KEGG:G10536") AnnotationAssertion( "MetaCyc:Chitosan") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33208634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34885715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36076877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36191784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36315326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36362923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36431043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36437390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36449553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36501559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36547302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36547931") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:chitosan") AnnotationAssertion( "Wikipedia:Chitosan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->4)-2-amino-2-deoxy-beta-D-glucan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chitosan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Deacetylchitin") AnnotationAssertion(Annotation( "IUPAC") "[4)-beta-D-GlcpN(1->]n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-1,4-Poly-D-glucosamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "poliglusam") AnnotationAssertion( "CHEBI:16261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chitosan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (haloacetic acid) AnnotationAssertion( "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a halogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2X") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "OC(=O)C*") AnnotationAssertion( "CHEBI:14385") AnnotationAssertion( "CHEBI:24467") AnnotationAssertion( "CHEBI:5608") AnnotationAssertion( "KEGG:C01812") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:16277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barbituric acid) AnnotationAssertion( "A barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4N2O3") AnnotationAssertion( "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)") AnnotationAssertion( "HNYOPLTXPVRDBG-UHFFFAOYSA-N") AnnotationAssertion( "128.08620") AnnotationAssertion( "128.02219") AnnotationAssertion( "O=C1CC(=O)NC(=O)N1") AnnotationAssertion( "CHEBI:22692") AnnotationAssertion( "CHEBI:2993") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:120502") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-52-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-52-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-52-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101571") AnnotationAssertion( "HMDB:HMDB0041833") AnnotationAssertion( "KEGG:C00813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22139480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23038042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23915243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:120502") AnnotationAssertion( "Wikipedia:Barbituric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Barbituric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "ChEBI") "Barbitursaeure") AnnotationAssertion(Annotation( "ChEBI") "Malonylharnstoff") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Malonylurea") AnnotationAssertion( "CHEBI:16294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbituric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrite) AnnotationAssertion( "The nitrogen oxoanion formed by loss of a proton from nitrous acid.") AnnotationAssertion( "-1") AnnotationAssertion( "NO2") AnnotationAssertion( "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1") AnnotationAssertion( "IOVCWXUNBOPUCH-UHFFFAOYSA-M") AnnotationAssertion( "46.00554") AnnotationAssertion( "45.99345") AnnotationAssertion( "[O-]N=O") AnnotationAssertion( "CHEBI:14658") AnnotationAssertion( "CHEBI:44396") AnnotationAssertion( "CHEBI:7585") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14797-65-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14797-65-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:977") AnnotationAssertion( "KEGG:C00088") AnnotationAssertion( "PDBeChem:NO2") AnnotationAssertion( "Wikipedia:Nitrite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxonitrate(III)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrite") AnnotationAssertion(Annotation( "UniProt") "nitrite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "NITRITE ION") AnnotationAssertion(Annotation( "ChEBI") "NO2") AnnotationAssertion(Annotation( "IUPAC") "NO2(-)") AnnotationAssertion(Annotation( "ChEBI") "Nitrit") AnnotationAssertion(Annotation( "IUPAC") "[NO2](-)") AnnotationAssertion(Annotation( "ChemIDplus") "nitrite anion") AnnotationAssertion(Annotation( "ChemIDplus") "nitrite(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "nitrous acid, ion(1-)") AnnotationAssertion( "CHEBI:16301") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrite") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-proline) AnnotationAssertion( "The D-enantiomer of proline.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-SCSAIBSYSA-N") AnnotationAssertion( "115.13050") AnnotationAssertion( "115.06333") AnnotationAssertion( "OC(=O)[C@H]1CCCN1") AnnotationAssertion( "CHEBI:13008") AnnotationAssertion( "CHEBI:21070") AnnotationAssertion( "CHEBI:42012") AnnotationAssertion( "CHEBI:42129") AnnotationAssertion( "CHEBI:42213") AnnotationAssertion( "CHEBI:4226") AnnotationAssertion( "CHEBI:45156") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80811") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:344-25-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:344-25-2") AnnotationAssertion( "DrugBank:DB02853") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:833984") AnnotationAssertion( "HMDB:HMDB0003411") AnnotationAssertion( "KEGG:C00763") AnnotationAssertion( "MetaCyc:D-PROLINE") AnnotationAssertion( "PDBeChem:DPR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19023642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20023020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20959625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21374575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21563681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22479580") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80811") AnnotationAssertion( "Wikipedia:D-proline") AnnotationAssertion(Annotation( "PDBeChem") "D-PROLINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Proline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "HMDB") "(R)-2-Carboxypyrrolidine") AnnotationAssertion(Annotation( "ChEBI") "(R)-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Prolin") AnnotationAssertion(Annotation( "PDBeChem") "DPR") AnnotationAssertion( "CHEBI:16313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-proline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-arylpropionic acid) AnnotationAssertion( "A class of carboxylic acids of general formula RCHCH3C(=O)OH where R represents an aryl group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02895") AnnotationAssertion( "CC([*])C(O)=O") AnnotationAssertion( "CHEBI:1025") AnnotationAssertion( "CHEBI:11529") AnnotationAssertion( "KEGG:C06389") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Arylpropionate") AnnotationAssertion(Annotation( "ChEBI") "2-arylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-arylpropionic acids") AnnotationAssertion( "CHEBI:16333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-arylpropionic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenosine) AnnotationAssertion( "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13N5O4") AnnotationAssertion( "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "OIRDTQYFTABQOQ-KQYNXXCUSA-N") AnnotationAssertion( "267.24152") AnnotationAssertion( "267.09675") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:13734") AnnotationAssertion( "CHEBI:22237") AnnotationAssertion( "CHEBI:2472") AnnotationAssertion( "CHEBI:40558") AnnotationAssertion( "CHEBI:40825") AnnotationAssertion( "CHEBI:40906") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:93029") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-61-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-61-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-61-7") AnnotationAssertion( "DrugBank:DB00640") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:90") AnnotationAssertion( "ECMDB:ECMDB00050") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:53385") AnnotationAssertion( "HMDB:HMDB0000050") AnnotationAssertion( "KEGG:C00212") AnnotationAssertion( "KEGG:D00045") AnnotationAssertion( "KNApSAcK:C00007444") AnnotationAssertion( "LINCS:LSM-28568") AnnotationAssertion( "MetaCyc:ADENOSINE") AnnotationAssertion( "PDBeChem:ADN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11213237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11820865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11978011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16183671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16917093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18000974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:323854") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:93029") AnnotationAssertion( "Wikipedia:Adenosine") AnnotationAssertion( "YMDB:YMDB00058") AnnotationAssertion(Annotation( "PDBeChem") "ADENOSINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine") AnnotationAssertion(Annotation( "UniProt") "adenosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol") AnnotationAssertion(Annotation( "ChemIDplus") "6-Amino-9-beta-D-ribofuranosyl-9H-purine") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-D-Ribofuranosidoadenine") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-D-Ribofuranosyl-9H-purin-6-amine") AnnotationAssertion(Annotation( "ChEBI") "9-beta-D-ribofuranosyl-9H-purin-6-amine") AnnotationAssertion(Annotation( "CBN") "Ade-Rib") AnnotationAssertion(Annotation( "DrugBank") "Adenine Deoxyribonucleoside") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adenocard") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adenocor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adenoscan") AnnotationAssertion(Annotation( "ChEBI") "Adenosin") AnnotationAssertion(Annotation( "DrugBank") "Adenyldeoxyriboside") AnnotationAssertion(Annotation( "CBN") "Ado") AnnotationAssertion(Annotation( "DrugBank") "Deoxyadenosine") AnnotationAssertion(Annotation( "DrugBank") "Desoxyadenosine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-D-Adenosine") AnnotationAssertion( "CHEBI:16335") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hyaluronic acid) AnnotationAssertion( "A mucopolysaccharide composed of N-acetylglucosamine and glucuronic acid subunits. It is found in the connective tissues of vertebrates. A principal constituent of the extracellular matrix (ECM), it mediates the growth and metastasis of tumour cells.") AnnotationAssertion( "0") AnnotationAssertion( "(C14H21NO12)n") AnnotationAssertion( "CHEBI:14412") AnnotationAssertion( "CHEBI:24622") AnnotationAssertion( "CHEBI:24623") AnnotationAssertion( "CHEBI:5772") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8538277") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-61-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9004-61-9") AnnotationAssertion( "HMDB:HMDB0010366") AnnotationAssertion( "KEGG:C00518") AnnotationAssertion( "KEGG:D08043") AnnotationAssertion( "KEGG:G10505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11122186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18056362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18290544") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8187837") AnnotationAssertion( "Wikipedia:Hyaluronan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hyaluronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hyaluronsaeure") AnnotationAssertion(Annotation( "ChEBI") "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n") AnnotationAssertion(Annotation( "ChEBI") "acide hyaluronique") AnnotationAssertion(Annotation( "ChEBI") "acido hialuronico") AnnotationAssertion(Annotation( "ChEBI") "hyaluronan") AnnotationAssertion( "CHEBI:16336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hyaluronic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylethanolamine) AnnotationAssertion( "The simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO") AnnotationAssertion( "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2") AnnotationAssertion( "ULSIYEODSMZIPX-UHFFFAOYSA-N") AnnotationAssertion( "137.17908") AnnotationAssertion( "137.08406") AnnotationAssertion( "NCC(O)c1ccccc1") AnnotationAssertion( "CHEBI:14781") AnnotationAssertion( "CHEBI:25989") AnnotationAssertion( "CHEBI:8095") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:971222") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7568-93-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7568-93-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7568-93-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3460") AnnotationAssertion( "HMDB:HMDB0001065") AnnotationAssertion( "KEGG:C02735") AnnotationAssertion( "MetaCyc:PHENYLETHANOLAMINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3137238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7201021") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:971222") AnnotationAssertion( "Wikipedia:Phenylethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-1-phenylethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-1-phenylethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-2-phenylethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Phenyl-2-hydroxyethylamine") AnnotationAssertion(Annotation( "ChEBI") "2-amino-1-phenylethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Bisnorephedrine") AnnotationAssertion(Annotation( "HMDB") "Phenethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(Aminomethyl)benzyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(aminomethyl)benzyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hydroxy-beta-phenylethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hydroxyphenethylamine") AnnotationAssertion(Annotation( "HMDB") "beta-Phenethanolamine") AnnotationAssertion(Annotation( "HMDB") "beta-Phenylethanolamine") AnnotationAssertion( "CHEBI:16343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylethanolamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-carnitine) AnnotationAssertion( "The (R)-enantiomer of carnitine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1") AnnotationAssertion( "PHIQHXFUZVPYII-ZCFIWIBFSA-N") AnnotationAssertion( "161.19894") AnnotationAssertion( "161.10519") AnnotationAssertion( "C[N+](C)(C)C[C@H](O)CC([O-])=O") AnnotationAssertion( "CHEBI:13091") AnnotationAssertion( "CHEBI:21256") AnnotationAssertion( "CHEBI:6202") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4292315") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5732837") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:541-15-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:541-15-1") AnnotationAssertion( "DrugBank:DB00583") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:513") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1782973") AnnotationAssertion( "HMDB:HMDB0000062") AnnotationAssertion( "KEGG:C00318") AnnotationAssertion( "KEGG:D02176") AnnotationAssertion( "MetaCyc:CARNITINE") AnnotationAssertion( "PDBeChem:152") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-hydroxy-4-(trimethylammonio)butanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-Carnitine") AnnotationAssertion(Annotation( "UniProt") "(R)-carnitine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-L-Carnitine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Carnicor") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Carnitene") AnnotationAssertion(Annotation( "ChemIDplus") "Carnitine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Carnitor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "Levocarnitine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levocarnitine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin BT") AnnotationAssertion( "CHEBI:16347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-carnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholic acid) AnnotationAssertion( "A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O5") AnnotationAssertion( "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1") AnnotationAssertion( "BHQCQFFYRZLCQQ-OELDTZBJSA-N") AnnotationAssertion( "408.57140") AnnotationAssertion( "408.28757") AnnotationAssertion( "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O") AnnotationAssertion( "CHEBI:1694") AnnotationAssertion( "CHEBI:20223") AnnotationAssertion( "CHEBI:23210") AnnotationAssertion( "CHEBI:41494") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2822009") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81-25-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81-25-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:81-25-4") AnnotationAssertion( "DrugBank:DB02659") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3096") AnnotationAssertion( "HMDB:HMDB0000619") AnnotationAssertion( "KEGG:C00695") AnnotationAssertion( "LINCS:LSM-5541") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010001") AnnotationAssertion( "MetaCyc:CHOLATE") AnnotationAssertion( "PDBeChem:CHD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2822009") AnnotationAssertion( "Wikipedia:Cholic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "PDBeChem") "CHOLIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid") AnnotationAssertion(Annotation( "ChEBI") "Cholsaeure") AnnotationAssertion( "CHEBI:16359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthocyanidin cation) AnnotationAssertion( "Any organic cation that is an aglycon of anthocyanin cation; they are oxygenated derivatives of flavylium (2-phenylchromenylium).") AnnotationAssertion( "+1") AnnotationAssertion( "C15OR11") AnnotationAssertion( "196.15990") AnnotationAssertion( "195.99491") AnnotationAssertion( "[*]c1c([*])c([*])c(c([*])c1[*])-c1[o+]c2c([*])c([*])c([*])c([*])c2c([*])c1[*]") AnnotationAssertion( "CHEBI:13837") AnnotationAssertion( "CHEBI:22572") AnnotationAssertion( "CHEBI:2751") AnnotationAssertion( "HMDB:HMDB0031460") AnnotationAssertion( "KEGG:C02003") AnnotationAssertion( "MetaCyc:Anthocyanidins") AnnotationAssertion( "Wikipedia:Anthocyanidins") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthocyanidins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anthocyanidin") AnnotationAssertion(Annotation( "ChEBI") "anthocyanidin cations") AnnotationAssertion( "CHEBI:16366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanidin cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (menaquinone) AnnotationAssertion( "Any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "(C5H8)nC11H8O2") AnnotationAssertion( "CHEBI:14582") AnnotationAssertion( "CHEBI:25184") AnnotationAssertion( "CHEBI:6749") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11032-49-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:11032-49-8") AnnotationAssertion( "KEGG:C00828") AnnotationAssertion( "Wikipedia:Vitamin_K2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Menaquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MK-n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Menatetrenone") AnnotationAssertion(Annotation( "UniProt") "a menaquinone") AnnotationAssertion(Annotation( "ChEBI") "menaquinone-n") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin K2") AnnotationAssertion( "CHEBI:16374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "menaquinone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cysteine) AnnotationAssertion( "An optically active form of cysteine having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "XUJNEKJLAYXESH-UWTATZPHSA-N") AnnotationAssertion( "121.15922") AnnotationAssertion( "121.01975") AnnotationAssertion( "N[C@H](CS)C(O)=O") AnnotationAssertion( "CHEBI:12919") AnnotationAssertion( "CHEBI:20921") AnnotationAssertion( "CHEBI:4111") AnnotationAssertion( "CHEBI:41887") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721407") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:921-01-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:921-01-7") AnnotationAssertion( "DrugBank:DB03201") AnnotationAssertion( "ECMDB:ECMDB03417") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363236") AnnotationAssertion( "HMDB:HMDB0003417") AnnotationAssertion( "KEGG:C00793") AnnotationAssertion( "KNApSAcK:C00007323") AnnotationAssertion( "PDBeChem:DCY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13761469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23340406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24800864") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721407") AnnotationAssertion( "YMDB:YMDB00913") AnnotationAssertion(Annotation( "PDBeChem") "D-CYSTEINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Cysteine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-cysteine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-3-mercaptopropanoic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-sulfanylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-amino-3-mercaptopropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Amino-3-mercaptopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Cystein") AnnotationAssertion(Annotation( "ChEBI") "D-Zystein") AnnotationAssertion(Annotation( "PDBeChem") "DCY") AnnotationAssertion( "CHEBI:16375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cysteine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodide) AnnotationAssertion( "-1") AnnotationAssertion( "I") AnnotationAssertion( "InChI=1S/HI/h1H/p-1") AnnotationAssertion( "XMBWDFGMSWQBCA-UHFFFAOYSA-M") AnnotationAssertion( "126.90447") AnnotationAssertion( "126.90502") AnnotationAssertion( "[I-]") AnnotationAssertion( "CHEBI:14460") AnnotationAssertion( "CHEBI:49698") AnnotationAssertion( "CHEBI:5946") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587184") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20461-54-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:20461-54-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:14912") AnnotationAssertion( "KEGG:C00708") AnnotationAssertion( "PDBeChem:IOD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iodide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodide") AnnotationAssertion(Annotation( "UniProt") "iodide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodide(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "I(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "I-") AnnotationAssertion(Annotation( "PDBeChem") "IODIDE ION") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iodine anion") AnnotationAssertion( "CHEBI:16382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic sulfide) AnnotationAssertion( "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers.") AnnotationAssertion( "0") AnnotationAssertion( "SR2") AnnotationAssertion( "32.066") AnnotationAssertion( "31.97207") AnnotationAssertion( "CHEBI:13694") AnnotationAssertion( "CHEBI:26960") AnnotationAssertion( "CHEBI:9340") AnnotationAssertion( "KEGG:C00297") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "RSR") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thioether") AnnotationAssertion(Annotation( "ChEBI") "organic sulfides") AnnotationAssertion(Annotation( "IUPAC") "thioethers") AnnotationAssertion( "CHEBI:16385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic sulfide") SubClassOf( ) SubClassOf( ) # Class: (ubiquinones) AnnotationAssertion( "Any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O4(C5H8)n") AnnotationAssertion( "CHEBI:15279") AnnotationAssertion( "CHEBI:27186") AnnotationAssertion( "CHEBI:9852") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1339-63-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1339-63-5") AnnotationAssertion( "KEGG:C00399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15788391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7599208") AnnotationAssertion(Annotation( "ChemIDplus") "Ubiquinones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CoQ") AnnotationAssertion(Annotation( "ChEBI") "Coenzym Q") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coenzyme Q") AnnotationAssertion(Annotation( "ChEBI") "Koenzym Q") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Q") AnnotationAssertion(Annotation( "ChEBI") "Ubichinon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ubiquinone") AnnotationAssertion(Annotation( "UniProt") "a ubiquinone") AnnotationAssertion(Annotation( "ChEBI") "coenzyme Q") AnnotationAssertion(Annotation( "ChEBI") "coenzymes Q") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial ubiquinone") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial ubiquinones") AnnotationAssertion(Annotation( "ChEBI") "mitoquinones") AnnotationAssertion( "CHEBI:16389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ubiquinones") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingosine) AnnotationAssertion( "A sphing-4-enine in which the double bond is trans.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1") AnnotationAssertion( "WWUZIQQURGPMPG-KRWOKUGFSA-N") AnnotationAssertion( "299.49190") AnnotationAssertion( "299.28243") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO") AnnotationAssertion( "CHEBI:15102") AnnotationAssertion( "CHEBI:207585") AnnotationAssertion( "CHEBI:26741") AnnotationAssertion( "CHEBI:9224") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727294") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4676153") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123-78-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123-78-4") AnnotationAssertion( "DrugBank:DB03203") AnnotationAssertion( "HMDB:HMDB0000252") AnnotationAssertion( "KEGG:C00319") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP01010001") AnnotationAssertion( "PDBeChem:SQS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10453988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24731183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8482346") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727294") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sphingosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene") AnnotationAssertion(Annotation( "ChEBI") "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol") AnnotationAssertion(Annotation( "CBN") "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol") AnnotationAssertion(Annotation( "ChEMBL") "(2S,3R,E)-2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion(Annotation( "IUPAC") "(4E)-sphing-4-enine") AnnotationAssertion(Annotation( "CBN") "(4E)-sphingenine") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-2-amino-4-octadecan-1,3-diol") AnnotationAssertion(Annotation( "ChEBI") "(E)-D-erythro-4-octadecene-1,3-diol") AnnotationAssertion(Annotation( "ChEBI") "2-amino-4-octadecene-1,3-diol") AnnotationAssertion(Annotation( "ChEBI") "C18 sphingosine") AnnotationAssertion(Annotation( "ChEBI") "D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene") AnnotationAssertion(Annotation( "ChEBI") "D-erythro-sphingosine") AnnotationAssertion(Annotation( "CBN") "Sph") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sphing-4-enine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sphingenine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sphingoid") AnnotationAssertion(Annotation( "ChEBI") "Sphingosine d18:1") AnnotationAssertion(Annotation( "ChEBI") "sphingosin") AnnotationAssertion(Annotation( "CBN") "trans-4-sphingenine") AnnotationAssertion(Annotation( "ChEBI") "trans-D-erythro-2-amino-4-octadecene-1,3-diol") AnnotationAssertion( "CHEBI:16393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valine) AnnotationAssertion( "The L-enantiomer of valine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-BYPYZUCNSA-N") AnnotationAssertion( "117.14638") AnnotationAssertion( "117.07898") AnnotationAssertion( "CC(C)[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:13186") AnnotationAssertion( "CHEBI:21417") AnnotationAssertion( "CHEBI:46282") AnnotationAssertion( "CHEBI:46376") AnnotationAssertion( "CHEBI:46418") AnnotationAssertion( "CHEBI:46484") AnnotationAssertion( "CHEBI:6321") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721136") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-18-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72-18-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72-18-4") AnnotationAssertion( "DrugBank:DB00161") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4128") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2827") AnnotationAssertion( "HMDB:HMDB0000883") AnnotationAssertion( "KEGG:C00183") AnnotationAssertion( "KEGG:D00039") AnnotationAssertion( "KNApSAcK:C00001398") AnnotationAssertion( "MetaCyc:VAL") AnnotationAssertion( "PDBeChem:VAL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14608070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17670823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21706252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22138982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22287678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22585822") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721136") AnnotationAssertion( "Wikipedia:L-valine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Valine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-valine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-methylbutanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-valine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-3-methylbutyric acid") AnnotationAssertion(Annotation( "HMDB") "L-(+)-alpha-Aminoisovaleric acid") AnnotationAssertion(Annotation( "ChEBI") "L-Valin") AnnotationAssertion(Annotation( "HMDB") "L-alpha-Amino-beta-methylbutyric acid") AnnotationAssertion(Annotation( "ChEBI") "V") AnnotationAssertion(Annotation( "PDBeChem") "VALINE") AnnotationAssertion(Annotation( "ChEBI") "Val") AnnotationAssertion( "CHEBI:16414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triclosan) AnnotationAssertion( "An aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes.") AnnotationAssertion( "0") AnnotationAssertion( "C12H7Cl3O2") AnnotationAssertion( "InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H") AnnotationAssertion( "XEFQLINVKFYRCS-UHFFFAOYSA-N") AnnotationAssertion( "289.54200") AnnotationAssertion( "287.95116") AnnotationAssertion( "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl") AnnotationAssertion( "CHEBI:29697") AnnotationAssertion( "CHEBI:47700") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2057142") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3380-34-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3380-34-5") AnnotationAssertion( "DrugBank:DB08604") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3631") AnnotationAssertion( "KEGG:C12059") AnnotationAssertion( "KEGG:D06226") AnnotationAssertion( "LINCS:LSM-2929") AnnotationAssertion( "PDBeChem:TCL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11175846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11418506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15269185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17567585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18937596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19388793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21094257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21166831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21833630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22105314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22561896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22746545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23146048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23192912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23282071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23313217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23320506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23368947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23435526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23561013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23592331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23614034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23648333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23791346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23831729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23890965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23927454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24079913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25179274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28236114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28339349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28632490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28741979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29030459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29067681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29100157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29109308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29111213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29111444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29131715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29150338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29154092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29172042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29175687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29197580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29205483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29214481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29232866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29277667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29332277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29340711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29348637") AnnotationAssertion( "Patent:NL6401526") AnnotationAssertion( "Patent:US3506720") AnnotationAssertion( "Patent:US3629477") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2057142") AnnotationAssertion( "Wikipedia:Triclosan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-2-(2,4-dichlorophenoxy)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triclosan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4,4'-Trichloro-2'-hydroxydiphenyl ether") AnnotationAssertion(Annotation( "ChEMBL") "5-Chloro-2-(2,4-dichloro-phenoxy)-phenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triclosan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "triclosan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triclosanum") AnnotationAssertion( "CHEBI:164200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triclosan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (androst-4-ene-3,17-dione) AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads.") AnnotationAssertion( "0") AnnotationAssertion( "C19H26O2") AnnotationAssertion( "InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1") AnnotationAssertion( "AEMFNILZOJDQLW-QAGGRKNESA-N") AnnotationAssertion( "286.40850") AnnotationAssertion( "286.19328") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]") AnnotationAssertion( "CHEBI:11964") AnnotationAssertion( "CHEBI:13830") AnnotationAssertion( "CHEBI:20322") AnnotationAssertion( "CHEBI:2709") AnnotationAssertion( "CHEBI:40930") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2059239") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-05-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-05-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-05-8") AnnotationAssertion( "DrugBank:DB01536") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:215") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:961672") AnnotationAssertion( "HMDB:HMDB0000053") AnnotationAssertion( "KEGG:C00280") AnnotationAssertion( "KEGG:D00051") AnnotationAssertion( "KNApSAcK:C00003644") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020007") AnnotationAssertion( "MetaCyc:ANDROST4ENE") AnnotationAssertion( "PDBeChem:ASD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24423344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24740546") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2059239") AnnotationAssertion( "Wikipedia:Androstenedione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Androst-4-ene-3,17-dione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "androst-4-ene-3,17-dione") AnnotationAssertion(Annotation( "UniProt") "androst-4-ene-3,17-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "4-ANDROSTENE-3-17-DIONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Androstene-3,17-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Androstenedione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Delta(4)-androsten-3,17-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(4)-androstene-3,17-dione") AnnotationAssertion( "CHEBI:16422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "androst-4-ene-3,17-dione") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CDP-choline) AnnotationAssertion( "A member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes.") AnnotationAssertion( "0") AnnotationAssertion( "C14H26N4O11P2") AnnotationAssertion( "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1") AnnotationAssertion( "RZZPDXZPRHQOCG-OJAKKHQRSA-N") AnnotationAssertion( "488.32412") AnnotationAssertion( "488.10733") AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O") AnnotationAssertion( "CHEBI:13268") AnnotationAssertion( "CHEBI:20867") AnnotationAssertion( "CHEBI:3268") AnnotationAssertion( "CHEBI:41440") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4170138") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:987-78-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:987-78-0") AnnotationAssertion( "DrugBank:DB04290") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:664") AnnotationAssertion( "HMDB:HMDB0001413") AnnotationAssertion( "KEGG:C00307") AnnotationAssertion( "KEGG:D00057") AnnotationAssertion( "KNApSAcK:C00007231") AnnotationAssertion( "PDBeChem:CDC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10701532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8709678") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4170138") AnnotationAssertion( "Wikipedia:Citicoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CDP-colina") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Citicoline") AnnotationAssertion(Annotation( "ChemIDplus") "Cytidindiphosphocholin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine 5'-diphosphocholine") AnnotationAssertion(Annotation( "PDBeChem") "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "citicolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "citicolinum") AnnotationAssertion(Annotation( "ChemIDplus") "citidin difosfato de colina") AnnotationAssertion(Annotation( "ChEBI") "cyticholine") AnnotationAssertion(Annotation( "ChemIDplus") "cytidine 5'-(choline diphosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "cytidine 5'-(cholinyl pyrophosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "cytidine 5'-diphosphoric choline") AnnotationAssertion( "CHEBI:16436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP-choline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alanine) AnnotationAssertion( "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)") AnnotationAssertion( "QNAYBMKLOCPYGJ-UHFFFAOYSA-N") AnnotationAssertion( "89.09322") AnnotationAssertion( "89.04768") AnnotationAssertion( "CC(N)C(O)=O") AnnotationAssertion( "CHEBI:13748") AnnotationAssertion( "CHEBI:22277") AnnotationAssertion( "CHEBI:2539") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635807") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:302-72-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:302-72-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:302-72-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4306") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2449") AnnotationAssertion( "KEGG:C01401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635807") AnnotationAssertion( "Wikipedia:Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminopropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminopropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "A") AnnotationAssertion(Annotation( "ChEBI") "ALA") AnnotationAssertion(Annotation( "ChEBI") "Alanin") AnnotationAssertion(Annotation( "ChEBI") "alanina") AnnotationAssertion( "CHEBI:16449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alanine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pantothenate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H16NO5") AnnotationAssertion( "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1") AnnotationAssertion( "GHOKWGTUZJEAQD-UHFFFAOYSA-M") AnnotationAssertion( "218.22700") AnnotationAssertion( "218.10340") AnnotationAssertion( "CC(C)(CO)C(O)C(=O)NCCC([O-])=O") AnnotationAssertion( "CHEBI:14739") AnnotationAssertion( "CHEBI:25846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21463532") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate") AnnotationAssertion(Annotation( "UniProt") "pantothenate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate") AnnotationAssertion( "CHEBI:16454") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantothenate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicyl alcohol) AnnotationAssertion( "A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O2") AnnotationAssertion( "InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2") AnnotationAssertion( "CQRYARSYNCAZFO-UHFFFAOYSA-N") AnnotationAssertion( "124.13722") AnnotationAssertion( "124.05243") AnnotationAssertion( "OCc1ccccc1O") AnnotationAssertion( "CHEBI:15059") AnnotationAssertion( "CHEBI:26592") AnnotationAssertion( "CHEBI:9004") AnnotationAssertion( "CHEBI:974") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-01-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-01-7") AnnotationAssertion( "KEGG:C02323") AnnotationAssertion( "KEGG:D05790") AnnotationAssertion( "LINCS:LSM-20004") AnnotationAssertion( "PDBeChem:SA9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25010147") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907195") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(hydroxymethyl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicyl alcohol") AnnotationAssertion(Annotation( "UniProt") "salicyl alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-(Hydroxymethyl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxybenzyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Saligenin") AnnotationAssertion( "CHEBI:16464") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicyl alcohol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-arginine) AnnotationAssertion( "An L-alpha-amino acid that is the L-isomer of arginine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-BYPYZUCNSA-N") AnnotationAssertion( "174.20100") AnnotationAssertion( "174.11168") AnnotationAssertion( "N[C@@H](CCCNC(N)=N)C(O)=O") AnnotationAssertion( "CHEBI:13077") AnnotationAssertion( "CHEBI:21235") AnnotationAssertion( "CHEBI:42927") AnnotationAssertion( "CHEBI:6185") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1725413") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-79-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-79-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-79-3") AnnotationAssertion( "DrugBank:DB00125") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1549") AnnotationAssertion( "ECMDB:ECMDB00517") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83283") AnnotationAssertion( "HMDB:HMDB0000517") AnnotationAssertion( "KEGG:C00062") AnnotationAssertion( "KEGG:D02982") AnnotationAssertion( "KNApSAcK:C00001340") AnnotationAssertion( "MetaCyc:ARG") AnnotationAssertion( "PDBeChem:ARG") AnnotationAssertion( "PDBeChem:GND") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10848923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11139824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11300497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11898853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12812828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15016745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16056256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16416365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17168727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19030957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21814794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22179117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22243793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22251130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22361732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22439203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22553931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22619480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22626826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22652429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22667467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22709481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725413") AnnotationAssertion( "Wikipedia:L-arginine") AnnotationAssertion( "YMDB:YMDB00592") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Arginine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-arginine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-5-(carbamimidamido)pentanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-5-guanidinopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Amino-5-guanidinovaleric acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-amino-5-guanidinopentanoic acid") AnnotationAssertion(Annotation( "DrugBank") "Arg") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(+)-arginine") AnnotationAssertion(Annotation( "DrugBank") "L-Arg") AnnotationAssertion(Annotation( "ChEBI") "L-Arginin") AnnotationAssertion(Annotation( "MetaCyc") "R") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "arginine") AnnotationAssertion( "CHEBI:16467") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-arginine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (17beta-estradiol) AnnotationAssertion( "The 17beta-isomer of estradiol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24O2") AnnotationAssertion( "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1") AnnotationAssertion( "VOXZDWNPVJITMN-ZBRFXRBCSA-N") AnnotationAssertion( "272.38200") AnnotationAssertion( "272.17763") AnnotationAssertion( "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21") AnnotationAssertion( "CHEBI:14219") AnnotationAssertion( "CHEBI:23963") AnnotationAssertion( "CHEBI:42475") AnnotationAssertion( "CHEBI:4864") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1914275") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-28-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-28-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-28-2") AnnotationAssertion( "Chemspider:5554") AnnotationAssertion( "DrugBank:DB00783") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1057") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:290805") AnnotationAssertion( "HMDB:HMDB0000151") AnnotationAssertion( "KEGG:C00951") AnnotationAssertion( "KEGG:D00105") AnnotationAssertion( "LINCS:LSM-2421") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010001") AnnotationAssertion( "PDBeChem:EST") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10585175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10843196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11703424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14681337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16313478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17124377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1777462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23901460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24449492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3621671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8098802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8567793") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1914275") AnnotationAssertion( "Wikipedia:Estradiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17beta-estradiol") AnnotationAssertion(Annotation( "UniProt") "17beta-estradiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "estra-1,3,5(10)-triene-3,17beta-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(17beta)-estra-1,3,5(10)-triene-3,17-diol") AnnotationAssertion(Annotation( "ChEBI") "17beta oestradiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17beta-estra-1,3,5(10)-triene-3,17-diol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17beta-oestradiol") AnnotationAssertion(Annotation( "PDBeChem") "ESTRADIOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estradiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estradiol-17beta") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Estradiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-estradiol") AnnotationAssertion( "CHEBI:16469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17beta-estradiol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitric oxide) AnnotationAssertion( "A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom.") AnnotationAssertion( "0") AnnotationAssertion( "NO") AnnotationAssertion( "InChI=1S/NO/c1-2") AnnotationAssertion( "MWUXSHHQAYIFBG-UHFFFAOYSA-N") AnnotationAssertion( "30.00614") AnnotationAssertion( "29.99799") AnnotationAssertion( "[N]=O") AnnotationAssertion( "CHEBI:14657") AnnotationAssertion( "CHEBI:25546") AnnotationAssertion( "CHEBI:44452") AnnotationAssertion( "CHEBI:7583") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10102-43-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10102-43-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10102-43-9") AnnotationAssertion( "DrugBank:DB00435") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:451") AnnotationAssertion( "KEGG:C00533") AnnotationAssertion( "KEGG:D00074") AnnotationAssertion( "MolBase:943") AnnotationAssertion( "PDBeChem:NO") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587257") AnnotationAssertion( "Wikipedia:Nitric_oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitric oxide") AnnotationAssertion(Annotation( "UniProt") "nitric oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidonitrogen(.)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxoazanyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(.)NO") AnnotationAssertion(Annotation( "IUPAC") "(NO)(.)") AnnotationAssertion(Annotation( "ChEBI") "EDRF") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NO") AnnotationAssertion(Annotation( "IUPAC") "NO(.)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrogen monoxide") AnnotationAssertion(Annotation( "ChEBI") "Stickstoff(II)-oxid") AnnotationAssertion(Annotation( "ChEBI") "Stickstoffmonoxid") AnnotationAssertion(Annotation( "MolBase") "[NO]") AnnotationAssertion(Annotation( "ChEBI") "endothelium-derived relaxing factor") AnnotationAssertion(Annotation( "ChemIDplus") "mononitrogen monoxide") AnnotationAssertion(Annotation( "ChEBI") "monoxido de nitrogeno") AnnotationAssertion(Annotation( "ChEBI") "monoxyde d'azote") AnnotationAssertion(Annotation( "IUPAC") "nitrogen monooxide") AnnotationAssertion(Annotation( "IUPAC") "nitrogen monoxide") AnnotationAssertion(Annotation( "IUPAC") "nitrosyl") AnnotationAssertion(Annotation( "ChEBI") "oxido de nitrogeno(II)") AnnotationAssertion(Annotation( "ChEBI") "oxido nitrico") AnnotationAssertion(Annotation( "ChEBI") "oxyde azotique") AnnotationAssertion(Annotation( "ChEBI") "oxyde nitrique") AnnotationAssertion( "CHEBI:16480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitric oxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthalene) AnnotationAssertion( "An aromatic hydrocarbon comprising two fused benzene rings. It occurs in the essential oils of numerous plant species e.g. magnolia.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8") AnnotationAssertion( "InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H") AnnotationAssertion( "UFWIBTONFRDIAS-UHFFFAOYSA-N") AnnotationAssertion( "128.17052") AnnotationAssertion( "128.06260") AnnotationAssertion( "c1ccc2ccccc2c1") AnnotationAssertion( "CHEBI:14638") AnnotationAssertion( "CHEBI:25469") AnnotationAssertion( "CHEBI:44619") AnnotationAssertion( "CHEBI:7472") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1421310") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-20-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-20-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-20-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3347") AnnotationAssertion( "HMDB:HMDB0029751") AnnotationAssertion( "KEGG:C00829") AnnotationAssertion( "KNApSAcK:C00001259") AnnotationAssertion( "MetaCyc:NAPHTHALENE") AnnotationAssertion( "PDBeChem:NPY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10814889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11202734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16220979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16699520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17850896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26875834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26895256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27439360") AnnotationAssertion( "PPDB:1312") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1421310") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0333") AnnotationAssertion( "Wikipedia:Naphthalene") AnnotationAssertion(Annotation( "PDBeChem") "NAPHTHALENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naphthalene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalene") AnnotationAssertion(Annotation( "UniProt") "naphthalene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Naphthalen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Naphthalin") AnnotationAssertion(Annotation( "ChEBI") "naftaleno") AnnotationAssertion(Annotation( "ChEBI") "naftalina") AnnotationAssertion(Annotation( "ChEBI") "naphtalene") AnnotationAssertion(Annotation( "ChEBI") "naphtaline") AnnotationAssertion( "CHEBI:16482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lipoic acid) AnnotationAssertion( "A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14O2S2") AnnotationAssertion( "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)") AnnotationAssertion( "AGBQKNBQESQNJD-UHFFFAOYSA-N") AnnotationAssertion( "206.32756") AnnotationAssertion( "206.04352") AnnotationAssertion( "OC(=O)CCCCC1CCSS1") AnnotationAssertion( "CHEBI:146958") AnnotationAssertion( "CHEBI:25058") AnnotationAssertion( "CHEBI:6492") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:122410") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:81853") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62-46-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62-46-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:62-46-4") AnnotationAssertion( "DrugBank:DB00166") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4732") AnnotationAssertion( "ECMDB:ECMDB01451") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:720915") AnnotationAssertion( "KEGG:C00725") AnnotationAssertion( "KEGG:D00086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15328413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7519986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7548757") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:81853") AnnotationAssertion( "Wikipedia:Lipoic_acid") AnnotationAssertion( "YMDB:YMDB00334") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(1,2-dithiolan-3-yl)pentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lipoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-dithiolane-3-pentanoic acid") AnnotationAssertion(Annotation( "ChEBI") "1,2-dithiolane-3-valeric acid") AnnotationAssertion(Annotation( "ChEBI") "5-(1,2-dithiolan-3-yl)valeric acid") AnnotationAssertion(Annotation( "ChEBI") "5-(dithiolan-3-yl)valeric acid") AnnotationAssertion(Annotation( "ChEBI") "5-[3-(1,2-dithiolanyl)]pentanoic acid") AnnotationAssertion(Annotation( "ChEBI") "6,8-thioctic acid") AnnotationAssertion(Annotation( "ChEBI") "6,8-thiotic acid") AnnotationAssertion(Annotation( "ChEBI") "6-thioctic acid") AnnotationAssertion(Annotation( "ChEBI") "6-thiotic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Acetate-replacing factor") AnnotationAssertion(Annotation( "ChemIDplus") "Biletan") AnnotationAssertion(Annotation( "ChEBI") "Thioctansaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thioctic acid") AnnotationAssertion(Annotation( "ChEBI") "Thioctsaeure") AnnotationAssertion(Annotation( "ChEBI") "Thioktsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Lipoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Liponsaeure") AnnotationAssertion(Annotation( "ChEBI") "alpha-lipoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-lipoic acid") AnnotationAssertion(Annotation( "ChEBI") "liponic acid") AnnotationAssertion( "CHEBI:16494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Benzyl salicylate) AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3") AnnotationAssertion( "InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2") AnnotationAssertion( "ZCTQGTTXIYCGGC-UHFFFAOYSA-N") AnnotationAssertion( "228.247") AnnotationAssertion( "228.07864") AnnotationAssertion( "O(CC1=CC=CC=C1)C(=O)C=2C(O)=CC=CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-58-1") AnnotationAssertion( "Chemspider:8060") AnnotationAssertion( "HMDB:HMDB0029818") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "benzyl 2-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:165211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Benzyl salicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-serine) AnnotationAssertion( "The R-enantiomer of serine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-UWTATZPHSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "N[C@H](CO)C(O)=O") AnnotationAssertion( "CHEBI:13019") AnnotationAssertion( "CHEBI:143888") AnnotationAssertion( "CHEBI:21090") AnnotationAssertion( "CHEBI:42262") AnnotationAssertion( "CHEBI:4245") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721403") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:312-84-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:312-84-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:312-84-5") AnnotationAssertion( "DrugBank:DB03929") AnnotationAssertion( "ECMDB:ECMDB03406") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1041392") AnnotationAssertion( "HMDB:HMDB0003406") AnnotationAssertion( "KEGG:C00740") AnnotationAssertion( "MetaCyc:D-SERINE") AnnotationAssertion( "PDBeChem:DSN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11864625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12850593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19217074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21295046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21914633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22117694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22128843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22266400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22280157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22369458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22445805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22465696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22486999") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721403") AnnotationAssertion( "YMDB:YMDB00284") AnnotationAssertion(Annotation( "PDBeChem") "D-SERINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Serine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-serine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-hydroxypropanoic acid") AnnotationAssertion(Annotation( "ChEMBL") "(R)-2-Amino-3-hydroxy-propionic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-amino-3-hydroxypropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Serin") AnnotationAssertion(Annotation( "PDBeChem") "DSN") AnnotationAssertion( "CHEBI:16523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-serine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon dioxide) AnnotationAssertion( "A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food.") AnnotationAssertion( "0") AnnotationAssertion( "CO2") AnnotationAssertion( "InChI=1S/CO2/c2-1-3") AnnotationAssertion( "CURLTUGMZLYLDI-UHFFFAOYSA-N") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "O=C=O") AnnotationAssertion( "CHEBI:13282") AnnotationAssertion( "CHEBI:13283") AnnotationAssertion( "CHEBI:13284") AnnotationAssertion( "CHEBI:13285") AnnotationAssertion( "CHEBI:23011") AnnotationAssertion( "CHEBI:3283") AnnotationAssertion( "CHEBI:48829") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900390") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-38-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:124-38-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-38-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4256") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:989") AnnotationAssertion( "HMDB:HMDB0001967") AnnotationAssertion( "KEGG:C00011") AnnotationAssertion( "KEGG:D00004") AnnotationAssertion( "MetaCyc:CARBON-DIOXIDE") AnnotationAssertion( "MolBase:752") AnnotationAssertion( "PDBeChem:CO2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10826146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11094503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11584085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11802652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14639145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15050588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16591971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16656478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16659660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17448243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17878298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17884085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19043767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19259576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19854893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23384758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23828359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24258718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8482095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8818713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8869828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9611769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9730350") AnnotationAssertion( "PPDB:119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1900390") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0131") AnnotationAssertion( "Wikipedia:Carbon_dioxide") AnnotationAssertion(Annotation( "PDBeChem") "CARBON DIOXIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbon dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbon dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidocarbon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanedione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CO2") AnnotationAssertion(Annotation( "UniProt") "CO2") AnnotationAssertion(Annotation( "ChEBI") "E 290") AnnotationAssertion(Annotation( "ChEBI") "E-290") AnnotationAssertion(Annotation( "ChEBI") "E290") AnnotationAssertion(Annotation( "ChEBI") "R-744") AnnotationAssertion(Annotation( "MolBase") "[CO2]") AnnotationAssertion(Annotation( "UM-BBD") "carbonic anhydride") AnnotationAssertion( "CHEBI:16526") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon dioxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protein polypeptide chain) AnnotationAssertion( "A naturally occurring polypeptide synthesized at the ribosome.") AnnotationAssertion( "CHEBI:8526") AnnotationAssertion( "KEGG:C00017") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protein") AnnotationAssertion(Annotation( "UniProt") "a protein") AnnotationAssertion(Annotation( "ChEBI") "polypeptide chain") AnnotationAssertion(Annotation( "ChEBI") "protein polypeptide chains") AnnotationAssertion( "CHEBI:16541") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein polypeptide chain") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphinganine) AnnotationAssertion( "A 2-aminooctadecane-1,3-diol having (2S,3R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H39NO2") AnnotationAssertion( "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1") AnnotationAssertion( "OTKJDMGTUTTYMP-ZWKOTPCHSA-N") AnnotationAssertion( "301.50780") AnnotationAssertion( "301.29808") AnnotationAssertion( "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO") AnnotationAssertion( "CHEBI:15099") AnnotationAssertion( "CHEBI:26736") AnnotationAssertion( "CHEBI:26737") AnnotationAssertion( "CHEBI:549953") AnnotationAssertion( "CHEBI:9221") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1724230") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:764-22-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:764-22-7") AnnotationAssertion( "HMDB:HMDB0000269") AnnotationAssertion( "KEGG:C00836") AnnotationAssertion( "KNApSAcK:C00007540") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP01020001") AnnotationAssertion( "MetaCyc:CPD-13612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17085324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1817037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7654391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7819132") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1724230") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sphinganine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sphinganine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3R)-2-amino-1,3-octadecanediol") AnnotationAssertion(Annotation( "JCBN") "(2S,3R)-2-aminooctadecane-1,3-diol") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(R*,S*))-2-aminooctadecane-1,3-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-1,3-dihydroxyoctadecane") AnnotationAssertion(Annotation( "ChemIDplus") "C18-dihydrosphingosine") AnnotationAssertion(Annotation( "ChEBI") "C18-sphinganine") AnnotationAssertion(Annotation( "ChemIDplus") "D-erythro-1,3-dihydroxy-2-aminooctadecane") AnnotationAssertion(Annotation( "ChemIDplus") "D-erythro-2-amino-1,3-octadecanediol") AnnotationAssertion(Annotation( "ChemIDplus") "D-erythro-C18-dihydrosphingosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrosphingosine") AnnotationAssertion(Annotation( "ChemIDplus") "Safingol") AnnotationAssertion(Annotation( "ChEBI") "d18:0") AnnotationAssertion(Annotation( "ChemIDplus") "octadecasphinganine") AnnotationAssertion( "CHEBI:16566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphinganine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthranilate) AnnotationAssertion( "An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H6NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1") AnnotationAssertion( "RWZYAGGXGHYGMB-UHFFFAOYSA-M") AnnotationAssertion( "136.12808") AnnotationAssertion( "136.04040") AnnotationAssertion( "Nc1ccccc1C([O-])=O") AnnotationAssertion( "CHEBI:13841") AnnotationAssertion( "CHEBI:22575") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904977") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:131077") AnnotationAssertion( "HMDB:HMDB0001123") AnnotationAssertion( "KEGG:C00108") AnnotationAssertion( "MetaCyc:ANTHRANILATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904977") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0345") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminobenzoate") AnnotationAssertion(Annotation( "UniProt") "anthranilate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:16567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthranilate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pregnenolone) AnnotationAssertion( "A 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20.") AnnotationAssertion( "0") AnnotationAssertion( "C21H32O2") AnnotationAssertion( "InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1") AnnotationAssertion( "ORNBQBCIOKFOEO-QGVNFLHTSA-N") AnnotationAssertion( "316.47760") AnnotationAssertion( "316.24023") AnnotationAssertion( "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O") AnnotationAssertion( "CHEBI:14881") AnnotationAssertion( "CHEBI:26241") AnnotationAssertion( "CHEBI:45027") AnnotationAssertion( "CHEBI:8388") AnnotationAssertion( "CHEBI:86573") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2059026") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:145-13-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:145-13-1") AnnotationAssertion( "DrugBank:DB02789") AnnotationAssertion( "HMDB:HMDB0000253") AnnotationAssertion( "KEGG:C01953") AnnotationAssertion( "KEGG:D00143") AnnotationAssertion( "LINCS:LSM-5550") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030088") AnnotationAssertion( "PDBeChem:PLO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23572091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24385629") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2059026") AnnotationAssertion( "Wikipedia:Pregnenolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-hydroxypregn-5-en-20-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pregnenolone") AnnotationAssertion(Annotation( "UniProt") "pregnenolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3beta-Hydroxypregn-5-en-20-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Pregnen-3beta-ol-20-one") AnnotationAssertion( "CHEBI:16581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pregnenolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminohexanoic acid) AnnotationAssertion( "An epsilon-amino acid comprising hexanoic acid carrying an amino substituent at position C-6. Used to control postoperative bleeding, and to treat overdose effects of the thrombolytic agents streptokinase and tissue plasminogen activator.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)") AnnotationAssertion( "SLXKOJJOQWFEFD-UHFFFAOYSA-N") AnnotationAssertion( "131.17290") AnnotationAssertion( "131.09463") AnnotationAssertion( "NCCCCCC(O)=O") AnnotationAssertion( "CHEBI:2171") AnnotationAssertion( "CHEBI:227755") AnnotationAssertion( "CHEBI:40458") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906872") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1319-82-0") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-32-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-32-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-32-2") AnnotationAssertion( "DrugBank:DB00513") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:163") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101724") AnnotationAssertion( "HMDB:HMDB0001901") AnnotationAssertion( "KEGG:C02378") AnnotationAssertion( "KEGG:D00160") AnnotationAssertion( "LINCS:LSM-5733") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100035") AnnotationAssertion( "MetaCyc:CPD-884") AnnotationAssertion( "PDBeChem:ACA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12141409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14050038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19086806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21904257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22339947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22847395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22995453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23187124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23213034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23353035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23434921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23921838") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906872") AnnotationAssertion( "Wikipedia:Aminocaproic_acid") AnnotationAssertion(Annotation( "PDBeChem") "6-AMINOHEXANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminohexanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-aminohexanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminocaproic acid") AnnotationAssertion(Annotation( "ChEMBL") "AMINOCAPROIC") AnnotationAssertion(Annotation( "ChEBI") "Ahx") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Amicar") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Amikar") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Capralense") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Capramol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Caproamin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Caprocid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Caprolisin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "EACA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epsamon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Epsicaprom") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epsicapron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epsikapron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epsilcapramin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Epsilcapramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epsilon S") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Respramin") AnnotationAssertion(Annotation( "ChEBI") "Z") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide aminocaproque") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido aminocaproico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum aminocaproicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aminocaproic acid") AnnotationAssertion(Annotation( "ChEBI") "aminohexanoic acid") AnnotationAssertion(Annotation( "ChEBI") "epsilon-Ahx") AnnotationAssertion(Annotation( "ChemIDplus") "epsilon-amino-n-hexanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "epsilon-aminocaproic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "epsilon-aminohexanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "epsilon-leucine") AnnotationAssertion(Annotation( "ChemIDplus") "epsilon-norleucine") AnnotationAssertion(Annotation( "ChemIDplus") "omega-aminocaproic acid") AnnotationAssertion(Annotation( "ChemIDplus") "omega-aminohexanoic acid") AnnotationAssertion( "CHEBI:16586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminohexanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-methoxybenzoate) AnnotationAssertion( "A methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H7O3") AnnotationAssertion( "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1") AnnotationAssertion( "ZEYHEAKUIGZSGI-UHFFFAOYSA-M") AnnotationAssertion( "151.13938") AnnotationAssertion( "151.04007") AnnotationAssertion( "COc1ccc(cc1)C([O-])=O") AnnotationAssertion( "CHEBI:12019") AnnotationAssertion( "CHEBI:20437") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3905126") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327894") AnnotationAssertion( "KEGG:C02519") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3905126") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0370") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methoxybenzoate") AnnotationAssertion(Annotation( "UniProt") "4-methoxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "p-methoxybenzoate") AnnotationAssertion( "CHEBI:16639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-methoxybenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-methionine) AnnotationAssertion( "The L-enantiomer of methionine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "FFEARJCKVFRZRR-BYPYZUCNSA-N") AnnotationAssertion( "149.21238") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCC[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:13141") AnnotationAssertion( "CHEBI:21360") AnnotationAssertion( "CHEBI:43990") AnnotationAssertion( "CHEBI:6271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-68-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-68-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-68-3") AnnotationAssertion( "DrugBank:DB00134") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3347") AnnotationAssertion( "ECMDB:ECMDB00696") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26935") AnnotationAssertion( "HMDB:HMDB0000696") AnnotationAssertion( "KEGG:C00073") AnnotationAssertion( "KEGG:D00019") AnnotationAssertion( "KNApSAcK:C00001379") AnnotationAssertion( "MetaCyc:MET") AnnotationAssertion( "PDBeChem:MET_LFOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16575097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21683740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21946918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22517898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24126240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24939187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5764336") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722294") AnnotationAssertion( "YMDB:YMDB00318") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Methionine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-methionine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-4-(methylsulfanyl)butanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-amino-4-(methylthio)butanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-amino-4-(methylthio)butyric acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-methionine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(-)-methionine") AnnotationAssertion(Annotation( "ChEBI") "L-Methionin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-alpha-amino-gamma-methylmercaptobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "M") AnnotationAssertion(Annotation( "PDBeChem") "METHIONINE") AnnotationAssertion(Annotation( "ChEBI") "Met") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methionine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Methionine") AnnotationAssertion( "CHEBI:16643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-methionine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate) AnnotationAssertion( "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates.") AnnotationAssertion( "CHEBI:15131") AnnotationAssertion( "CHEBI:23008") AnnotationAssertion( "CHEBI:9318") AnnotationAssertion( "Wikipedia:Carbohydrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbohydrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbohydrates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kohlenhydrat") AnnotationAssertion(Annotation( "ChEBI") "Kohlenhydrate") AnnotationAssertion(Annotation( "UniProt") "a carbohydrate") AnnotationAssertion(Annotation( "IUPAC") "carbohidrato") AnnotationAssertion(Annotation( "IUPAC") "carbohidratos") AnnotationAssertion(Annotation( "ChEBI") "glucide") AnnotationAssertion(Annotation( "ChEBI") "glucides") AnnotationAssertion(Annotation( "ChEBI") "glucido") AnnotationAssertion(Annotation( "ChEBI") "glucidos") AnnotationAssertion(Annotation( "ChEBI") "hydrates de carbone") AnnotationAssertion(Annotation( "IUPAC") "saccharide") AnnotationAssertion(Annotation( "IUPAC") "saccharides") AnnotationAssertion(Annotation( "ChEBI") "saccharidum") AnnotationAssertion( "CHEBI:16646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate") SubClassOf( ) # Class: (dialkyl phosphate) AnnotationAssertion( "CHEBI:14137") AnnotationAssertion( "CHEBI:23664") AnnotationAssertion( "CHEBI:4486") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dialkyl phosphates") AnnotationAssertion( "CHEBI:16648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialkyl phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-lactate) AnnotationAssertion( "An optically active form of lactate having (S)-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H5O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1") AnnotationAssertion( "JVTAAEKCZFNVCJ-REOHCLBHSA-M") AnnotationAssertion( "89.07000") AnnotationAssertion( "89.02442") AnnotationAssertion( "C[C@H](O)C([O-])=O") AnnotationAssertion( "CHEBI:11065") AnnotationAssertion( "CHEBI:12411") AnnotationAssertion( "CHEBI:18783") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4655977") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324523") AnnotationAssertion( "KEGG:C00186") AnnotationAssertion( "MetaCyc:L-LACTATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4655977") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0152") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxypropanoate") AnnotationAssertion(Annotation( "UniProt") "(S)-lactate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-lactate") AnnotationAssertion(Annotation( "ChEBI") "L(+)-lactate") AnnotationAssertion(Annotation( "ChEBI") "L-(+)-lactate") AnnotationAssertion(Annotation( "UM-BBD") "L-lactate") AnnotationAssertion( "CHEBI:16651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-lactate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (albendazole) AnnotationAssertion( "A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations.") AnnotationAssertion( "0") AnnotationAssertion( "C12H15N3O2S") AnnotationAssertion( "InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)") AnnotationAssertion( "HXHWSAZORRCQMX-UHFFFAOYSA-N") AnnotationAssertion( "265.33252") AnnotationAssertion( "265.08850") AnnotationAssertion( "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1") AnnotationAssertion( "CHEBI:13751") AnnotationAssertion( "CHEBI:22286") AnnotationAssertion( "CHEBI:2545") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:752696") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54965-21-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54965-21-8") AnnotationAssertion( "DrugBank:DB00518") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:103") AnnotationAssertion( "HMDB:HMDB0014659") AnnotationAssertion( "KEGG:C01779") AnnotationAssertion( "KEGG:D00134") AnnotationAssertion( "LINCS:LSM-3782") AnnotationAssertion( "MetaCyc:ALBENDAZOLE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22152396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24403707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24411094") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:albendazole") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:752696") AnnotationAssertion( "VSDB:895") AnnotationAssertion( "Wikipedia:Albendazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Albendazole") AnnotationAssertion(Annotation( "UniProt") "albendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "5-(propylthio)-2-carbomethoxyaminobenzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "Albenza") AnnotationAssertion(Annotation( "ChemIDplus") "Eskazole") AnnotationAssertion(Annotation( "ChemIDplus") "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Proftril") AnnotationAssertion(Annotation( "ChemIDplus") "Valbazen") AnnotationAssertion(Annotation( "ChemIDplus") "Zentel") AnnotationAssertion( "CHEBI:16664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "albendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Retapamulin) AnnotationAssertion( "0") AnnotationAssertion( "C30H47NO4S") AnnotationAssertion( "InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1") AnnotationAssertion( "STZYTFJPGGDRJD-FJJJPKKESA-N") AnnotationAssertion( "517.770") AnnotationAssertion( "517.32258") AnnotationAssertion( "S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O") AnnotationAssertion( "Chemspider:5293659") AnnotationAssertion( "HMDB:HMDB0015386") AnnotationAssertion( "LINCS:LSM-45949") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulanyl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:166679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Retapamulin") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (peptide) AnnotationAssertion( "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H2NOR)nC2H3NOR") AnnotationAssertion( "CHEBI:14753") AnnotationAssertion( "CHEBI:25906") AnnotationAssertion( "CHEBI:7990") AnnotationAssertion( "KEGG:C00012") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Peptide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "peptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Peptid") AnnotationAssertion(Annotation( "ChEBI") "peptido") AnnotationAssertion(Annotation( "ChEBI") "peptidos") AnnotationAssertion( "CHEBI:16670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper chelator) AnnotationAssertion( "A chelator that is any compound containing a ligand (typically organic) which is able to form a bond to a central copper atom at two or more points.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24934357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29710396") AnnotationAssertion(Annotation( "ChEBI") "copper chelator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "copper chelate") AnnotationAssertion(Annotation( "ChEBI") "copper chelating agent") AnnotationAssertion(Annotation( "ChEBI") "copper chelating agents") AnnotationAssertion(Annotation( "ChEBI") "copper chelators") AnnotationAssertion( "CHEBI:166831") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper chelator") SubClassOf( ) # Class: (atropine) AnnotationAssertion( "A racemate composed of equimolar concentrations of (S)- and (R)-atropine . It is obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?") AnnotationAssertion( "RKUNBYITZUJHSG-SPUOUPEWSA-N") AnnotationAssertion( "289.36946") AnnotationAssertion( "289.16779") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1") AnnotationAssertion( "CHEBI:13866") AnnotationAssertion( "CHEBI:22674") AnnotationAssertion( "CHEBI:24754") AnnotationAssertion( "CHEBI:2917") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1545928") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4236545") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-55-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-55-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-55-8") AnnotationAssertion( "DrugBank:DB00572") AnnotationAssertion( "HMDB:HMDB0014712") AnnotationAssertion( "KEGG:C01479") AnnotationAssertion( "KEGG:D00113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15374592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18369575") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1545928") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Atropine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+,-)-tropyl tropate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+-)-atropine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+-)-hyoscyamine") AnnotationAssertion(Annotation( "ChEBI") "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate") AnnotationAssertion(Annotation( "ChEBI") "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate") AnnotationAssertion(Annotation( "ChemIDplus") "Atropin") AnnotationAssertion(Annotation( "IUPHAR") "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate") AnnotationAssertion(Annotation( "ChEBI") "atropina") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "dl-Hyoscyamine") AnnotationAssertion(Annotation( "ChemIDplus") "dl-tropyltropate") AnnotationAssertion(Annotation( "ChemIDplus") "tropine tropate") AnnotationAssertion( "CHEBI:16684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atropine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (noradrenaline(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C8H12NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1") AnnotationAssertion( "SFLSHLFXELFNJZ-UHFFFAOYSA-O") AnnotationAssertion( "170.187") AnnotationAssertion( "170.08117") AnnotationAssertion( "C1=CC(=CC(=C1O)O)C(C[NH3+])O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "noradrenaline") AnnotationAssertion( "CHEBI:166902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "noradrenaline(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uridine 5'-monophosphate) AnnotationAssertion( "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N2O9P") AnnotationAssertion( "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "DJJCXFVJDGTHFX-XVFCMESISA-N") AnnotationAssertion( "324.18136") AnnotationAssertion( "324.03587") AnnotationAssertion( "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:13508") AnnotationAssertion( "CHEBI:13509") AnnotationAssertion( "CHEBI:27231") AnnotationAssertion( "CHEBI:46362") AnnotationAssertion( "CHEBI:46381") AnnotationAssertion( "CHEBI:46382") AnnotationAssertion( "CHEBI:47721") AnnotationAssertion( "CHEBI:9849") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:47486") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-97-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-97-9") AnnotationAssertion( "DrugBank:DB03685") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:310455") AnnotationAssertion( "HMDB:HMDB0000288") AnnotationAssertion( "KEGG:C00105") AnnotationAssertion( "KNApSAcK:C00007311") AnnotationAssertion( "MetaCyc:UMP") AnnotationAssertion( "PDBeChem:U5PrF10") AnnotationAssertion( "PDBeChem:UrF10") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2559771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:47486") AnnotationAssertion( "Wikipedia:Uridine_monophosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-uridylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine 5'-monophosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5'-UMP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'Uridylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UMP") AnnotationAssertion(Annotation( "PDBeChem") "URIDINE-5'-MONOPHOSPHATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridylic acid") AnnotationAssertion(Annotation( "CBN") "pU") AnnotationAssertion(Annotation( "ChEBI") "pU") AnnotationAssertion(Annotation( "ChemIDplus") "uridine 5'-(dihydrogen phosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "uridine 5'-phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "uridine 5'-phosphoric acid") AnnotationAssertion(Annotation( "ChEBI") "uridylate") AnnotationAssertion( "CHEBI:16695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine 5'-monophosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (soybean oil) AnnotationAssertion( "An oil extracted from the seeds of Glycine max. Typical fatty acid composition is 51% linoleic acid, 7-10% alpha-linolenic acid, 23% oleic acid, 10% palmitic acid and 4% stearic acid.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605943385") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8001-22-7") AnnotationAssertion( "DrugBank:DB09422") AnnotationAssertion( "KEGG:D04962") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:19783644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26365705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32625705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33357113") AnnotationAssertion( "Wikipedia:Soybean_oil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Intrafat") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Intralipid") AnnotationAssertion(Annotation( "ChemIDplus") "extract of soy") AnnotationAssertion(Annotation( "ChemIDplus") "oils, soybean") AnnotationAssertion(Annotation( "ChEBI") "soy bean oil") AnnotationAssertion(Annotation( "SUBMITTER") "soy oil") AnnotationAssertion(Annotation( "ChemIDplus") "soy-bean oil") AnnotationAssertion(Annotation( "ChemIDplus") "soya bean oil") AnnotationAssertion(Annotation( "ChemIDplus") "soya oil") AnnotationAssertion(Annotation( "ChemIDplus") "soya-bean oil") AnnotationAssertion( "CHEBI:166975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "soybean oil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-phosphate) AnnotationAssertion( "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O6PR2") AnnotationAssertion( "196.09510") AnnotationAssertion( "196.01367") AnnotationAssertion( "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O") AnnotationAssertion( "CHEBI:14674") AnnotationAssertion( "CHEBI:25603") AnnotationAssertion( "CHEBI:7650") AnnotationAssertion( "KEGG:C01117") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside 5'-phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 5'-phosphates") AnnotationAssertion( "CHEBI:16701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uridine) AnnotationAssertion( "A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C9H12N2O6") AnnotationAssertion( "InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "DRTQHJPVMGBUCF-XVFCMESISA-N") AnnotationAssertion( "244.20146") AnnotationAssertion( "244.06954") AnnotationAssertion( "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:15296") AnnotationAssertion( "CHEBI:27227") AnnotationAssertion( "CHEBI:46386") AnnotationAssertion( "CHEBI:46391") AnnotationAssertion( "CHEBI:46460") AnnotationAssertion( "CHEBI:9893") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:754904") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-96-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-96-8") AnnotationAssertion( "DrugBank:DB02745") AnnotationAssertion( "ECMDB:ECMDB00296") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:397474") AnnotationAssertion( "HMDB:HMDB0000296") AnnotationAssertion( "KEGG:C00299") AnnotationAssertion( "KNApSAcK:C00019674") AnnotationAssertion( "MetaCyc:URIDINE") AnnotationAssertion( "PDBeChem:URI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12084455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15621516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16839635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22392515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:754904") AnnotationAssertion( "Wikipedia:Uridine") AnnotationAssertion( "YMDB:YMDB00127") AnnotationAssertion(Annotation( "PDBeChem") "URIDINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uridine") AnnotationAssertion(Annotation( "UniProt") "uridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "HMDB") "1-beta-D-ribofuranosyluracil") AnnotationAssertion(Annotation( "CBN") "Urd") AnnotationAssertion(Annotation( "ChemIDplus") "Uridin") AnnotationAssertion(Annotation( "HMDB") "beta-Uridine") AnnotationAssertion(Annotation( "ChEBI") "u") AnnotationAssertion( "CHEBI:16704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminopenicillanic acid) AnnotationAssertion( "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N2O3S") AnnotationAssertion( "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1") AnnotationAssertion( "NGHVIOIJCVXTGV-ALEPSDHESA-N") AnnotationAssertion( "216.260") AnnotationAssertion( "216.05686") AnnotationAssertion( "C([C@H]1C(S[C@@]2([C@@H](C(N12)=O)N)[H])(C)C)(O)=O") AnnotationAssertion( "CHEBI:20705") AnnotationAssertion( "CHEBI:2172") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:15080") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:959078") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:551-16-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:551-16-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1876702") AnnotationAssertion( "KEGG:C02954") AnnotationAssertion( "PDBeChem:X1E") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14687482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20970923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21614893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24293403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25057428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26852849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26986755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6166603") AnnotationAssertion( "Patent:US2941995") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15080") AnnotationAssertion( "Wikipedia:6-APA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminopenicillanic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-6-aminopenicillanic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "6-APA") AnnotationAssertion(Annotation( "ChemIDplus") "6-Aminopenicillamine acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminopenicillanate") AnnotationAssertion(Annotation( "ChemIDplus") "6-Apa") AnnotationAssertion(Annotation( "ChemIDplus") "6-Aps") AnnotationAssertion(Annotation( "ChEBI") "6beta-aminopenicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Aminopenicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Penicin") AnnotationAssertion(Annotation( "ChemIDplus") "Penin") AnnotationAssertion(Annotation( "ChemIDplus") "Phenacyl 6-aminopenicillinate") AnnotationAssertion( "CHEBI:16705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminopenicillanic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenine) AnnotationAssertion( "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6.") AnnotationAssertion( "0") AnnotationAssertion( "C5H5N5") AnnotationAssertion( "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)") AnnotationAssertion( "GFFGJBXGBJISGV-UHFFFAOYSA-N") AnnotationAssertion( "135.12690") AnnotationAssertion( "135.05450") AnnotationAssertion( "Nc1ncnc2[nH]cnc12") AnnotationAssertion( "CHEBI:13733") AnnotationAssertion( "CHEBI:22236") AnnotationAssertion( "CHEBI:2470") AnnotationAssertion( "CHEBI:40579") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:608603") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73-24-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73-24-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:73-24-5") AnnotationAssertion( "DrugBank:DB00173") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:89") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3903") AnnotationAssertion( "HMDB:HMDB0000034") AnnotationAssertion( "KEGG:C00147") AnnotationAssertion( "KEGG:D00034") AnnotationAssertion( "KNApSAcK:C00001490") AnnotationAssertion( "MetaCyc:ADENINE") AnnotationAssertion( "PDBeChem:ADE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11985597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12829005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12951489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15063338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15715490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:608603") AnnotationAssertion( "Wikipedia:Adenine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9H-purin-6-amine") AnnotationAssertion(Annotation( "PDBeChem") "ADENINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenine") AnnotationAssertion(Annotation( "UniProt") "adenine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminopurine") AnnotationAssertion(Annotation( "ChEBI") "A") AnnotationAssertion(Annotation( "CBN") "Ade") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Adenin") AnnotationAssertion( "CHEBI:16708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridoxine) AnnotationAssertion( "A hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3") AnnotationAssertion( "LXNHXLLTXMVWPM-UHFFFAOYSA-N") AnnotationAssertion( "169.180") AnnotationAssertion( "169.07389") AnnotationAssertion( "CC1=C(O)C(CO)=C(CO)C=N1") AnnotationAssertion( "CHEBI:14981") AnnotationAssertion( "CHEBI:26429") AnnotationAssertion( "CHEBI:8671") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607198670") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:139854") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-23-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-23-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-23-6") AnnotationAssertion( "Chemspider:1025") AnnotationAssertion( "DrugBank:DB00165") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2836") AnnotationAssertion( "FooDB:FDB000574") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:563676") AnnotationAssertion( "HMDB:HMDB0000239") AnnotationAssertion( "KEGG:C00314") AnnotationAssertion( "KEGG:D08454") AnnotationAssertion( "KNApSAcK:C00001551") AnnotationAssertion( "LINCS:LSM-5324") AnnotationAssertion( "MetaCyc:PYRIDOXINE") AnnotationAssertion( "PDBeChem:UEG") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10687314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10894227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11562405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12640345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12768081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13046427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15132238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15369738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15756083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16236150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16277693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16690736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17044573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22932811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24035968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24601602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2580028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27113583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2885064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31093449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32105687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33549283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33665688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3710434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:559690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6624427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6801073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9625217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:139854") AnnotationAssertion( "Wikipedia:Pyridoxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol") AnnotationAssertion(Annotation( "UniProt") "pyridoxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-4,5-dimethylol-pyridin-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-2-picoline-4,5-dimethanol") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-hydroxy-4,5-dimethylol-alpha-picoline") AnnotationAssertion(Annotation( "ChEBI") "4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-hydroxy-6-methyl-3,4-pyridinedimethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxol") AnnotationAssertion(Annotation( "HMDB") "piridossina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyridoxina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyridoxine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyridoxinum") AnnotationAssertion(Annotation( "HMDB") "pyridoxolum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "vitamin B6") AnnotationAssertion( "CHEBI:16709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary fatty alcohol) AnnotationAssertion( "A fatty alcohol consisting of a chain of 3 to greater than 27 carbon atoms in which a hydroxy group is attached to a saturated carbon atom different from the terminal carbons. Secondary fatty alcohols may be saturated or unsaturated and may be branched or unbranched.") AnnotationAssertion( "0") AnnotationAssertion( "CH2OR2") AnnotationAssertion( "30.026") AnnotationAssertion( "30.01056") AnnotationAssertion( "*C(O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a secondary fatty alcohol") AnnotationAssertion( "CHEBI:167095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary fatty alcohol") SubClassOf( ) SubClassOf( ) # Class: (N-(fatty acyl)-ethanolamine) AnnotationAssertion( "an N-acyl-ethanolamine where the acyl group is a fatty acyl chain with composition not specified, major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2R") AnnotationAssertion( "88.085") AnnotationAssertion( "88.03985") AnnotationAssertion( "N(C(*)=O)(CCO)[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-(fatty acyl)-ethanolamine") AnnotationAssertion( "CHEBI:167098") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(fatty acyl)-ethanolamine") SubClassOf( ) SubClassOf( ) # Class: (2-hydroxydicarboxylate(2-)) AnnotationAssertion( "Any dicarboxylic acid carrying a hydroxy group on the carbon atom at position alpha to the carboxy group. Major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C3HO5R2") AnnotationAssertion( "117.037") AnnotationAssertion( "116.98240") AnnotationAssertion( "C(C(*C([O-])=O)(O)*)([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 2-hydroxydicarboxylate") AnnotationAssertion( "CHEBI:167114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxydicarboxylate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (codeine) AnnotationAssertion( "A morphinane alkaloid found in the opium poppy, Papaver somniferum var. album; has analgesic, anti-tussive and anti-diarrhoeal properties.") AnnotationAssertion( "0") AnnotationAssertion( "C18H21NO3") AnnotationAssertion( "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1") AnnotationAssertion( "OROGSEYTTFOCAN-DNJOTXNNSA-N") AnnotationAssertion( "299.36420") AnnotationAssertion( "299.15214") AnnotationAssertion( "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45") AnnotationAssertion( "CHEBI:14006") AnnotationAssertion( "CHEBI:23348") AnnotationAssertion( "CHEBI:3803") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5303198") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5768734") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-57-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-57-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-57-3") AnnotationAssertion( "DrugBank:DB00318") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:725") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:232454") AnnotationAssertion( "KEGG:C06174") AnnotationAssertion( "KNApSAcK:C00001837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2215478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23507688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24069665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24176887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24396053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24458010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24517264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9776433") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94996") AnnotationAssertion( "Wikipedia:Codeine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Codeine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(-)-Codeine") AnnotationAssertion(Annotation( "HMDB") "(1S,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0(1,13).0(5,17).0(7,18)]octadeca-7(18),8,10,15-tetraen-14-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol") AnnotationAssertion(Annotation( "ChEBI") "Codein") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Codicept") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Coducept") AnnotationAssertion(Annotation( "ChemIDplus") "O(3)-methylmorphine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "codeina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "codeine") AnnotationAssertion(Annotation( "DrugBank") "codeine anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "l-codeine") AnnotationAssertion(Annotation( "ChemIDplus") "methylmorphine") AnnotationAssertion(Annotation( "ChemIDplus") "morphine 3-methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "morphine monomethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "morphine-3-methyl ether") AnnotationAssertion( "CHEBI:16714") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "codeine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzene) AnnotationAssertion( "A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6") AnnotationAssertion( "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H") AnnotationAssertion( "UHOVQNZJYSORNB-UHFFFAOYSA-N") AnnotationAssertion( "78.11184") AnnotationAssertion( "78.04695") AnnotationAssertion( "c1ccccc1") AnnotationAssertion( "CHEBI:13876") AnnotationAssertion( "CHEBI:22703") AnnotationAssertion( "CHEBI:3025") AnnotationAssertion( "CHEBI:41187") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969212") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-43-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71-43-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-43-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1671") AnnotationAssertion( "HMDB:HMDB0001505") AnnotationAssertion( "KEGG:C01407") AnnotationAssertion( "PDBeChem:BNZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11684179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11993966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12857942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14677922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15468289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15935818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16161967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17373369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18072742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18407866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18409691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18836923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19228219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21325737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23088855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23222815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23534829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6353911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8124204") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969212") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0142") AnnotationAssertion( "Wikipedia:Benzene") AnnotationAssertion(Annotation( "PDBeChem") "BENZENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzene") AnnotationAssertion(Annotation( "ChEBI") "benzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene") AnnotationAssertion(Annotation( "UniProt") "benzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Benzen") AnnotationAssertion(Annotation( "UM-BBD") "Benzine") AnnotationAssertion(Annotation( "ChemIDplus") "Benzol") AnnotationAssertion(Annotation( "ChemIDplus") "Bicarburet of hydrogen") AnnotationAssertion(Annotation( "ChemIDplus") "Coal naphtha") AnnotationAssertion(Annotation( "ChemIDplus") "Mineral naphtha") AnnotationAssertion(Annotation( "ChemIDplus") "Phene") AnnotationAssertion(Annotation( "ChemIDplus") "Pyrobenzol") AnnotationAssertion(Annotation( "ChemIDplus") "Pyrobenzole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[6]annulene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzole") AnnotationAssertion(Annotation( "UM-BBD") "cyclohexatriene") AnnotationAssertion(Annotation( "UM-BBD") "phenyl hydride") AnnotationAssertion( "CHEBI:16716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mineral nutrient) AnnotationAssertion( "A mineral that is an inorganic nutrient which must be ingested and absorbed in adequate amounts to satisfy a wide range of essential metabolic and/or structural functions in the human body.") AnnotationAssertion( "Wikipedia:Mineral_(nutrient)") AnnotationAssertion(Annotation( "ChEBI") "mineral nutrient") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mineral nutrients") AnnotationAssertion(Annotation( "ChEBI") "nutrient mineral") AnnotationAssertion(Annotation( "ChEBI") "nutrient minerals") AnnotationAssertion( "CHEBI:167164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mineral nutrient") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kappa-opioid receptor antagonist) AnnotationAssertion( "Any compound that exhibits antagonist activity at the kappa-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid antagonist") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid antagonists") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid receptor antagonists") AnnotationAssertion( "CHEBI:167165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kappa-opioid receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (piscicide) AnnotationAssertion( "A substance which is poisonous to fish and is primarily used to eliminate dominant species of fish in water.") AnnotationAssertion( "Wikipedia:Piscicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piscicides") AnnotationAssertion( "CHEBI:167183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piscicide") SubClassOf( ) # Class: (4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide) AnnotationAssertion( "A benzamide resulting from the formal condensation of the carboxy group of 4-amino-5-chloro-2-ethoxybenzoic acid with the amino group of 1-[4-(4-fluorobenzyl)morpholin-2-yl]methanamine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClFN3O3") AnnotationAssertion( "InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)") AnnotationAssertion( "YPELFRMCRYSPKZ-UHFFFAOYSA-N") AnnotationAssertion( "421.900") AnnotationAssertion( "421.15685") AnnotationAssertion( "CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-amino-5-chloro-2-ethoxy-N-((4-(4-fluorobenzyl)-2-morpholinyl)methyl)benzamide") AnnotationAssertion( "CHEBI:167204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-mosapride) AnnotationAssertion( "A 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide that has (R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClFN3O3") AnnotationAssertion( "InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/t16-/m1/s1") AnnotationAssertion( "YPELFRMCRYSPKZ-MRXNPFEDSA-N") AnnotationAssertion( "421.900") AnnotationAssertion( "421.15685") AnnotationAssertion( "[H][C@@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156925-24-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-chloro-2-ethoxy-N-{[(2R)-4-(4-fluorobenzyl)morpholin-2-yl]methyl}benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:167205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-mosapride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-mosapride) AnnotationAssertion( "A 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide that has (S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClFN3O3") AnnotationAssertion( "InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)/t16-/m0/s1") AnnotationAssertion( "YPELFRMCRYSPKZ-INIZCTEOSA-N") AnnotationAssertion( "421.900") AnnotationAssertion( "421.15685") AnnotationAssertion( "[H][C@]1(CNC(=O)C2=CC(Cl)=C(N)C=C2OCC)CN(CC2=CC=C(F)C=C2)CCO1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156925-23-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-chloro-2-ethoxy-N-({(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:167206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-mosapride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxybutyrate) AnnotationAssertion( "A 4-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-hydroxybutyric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7O3") AnnotationAssertion( "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1") AnnotationAssertion( "SJZRECIVHVDYJC-UHFFFAOYSA-M") AnnotationAssertion( "103.09658") AnnotationAssertion( "103.04007") AnnotationAssertion( "OCCCC([O-])=O") AnnotationAssertion( "CHEBI:12006") AnnotationAssertion( "CHEBI:20401") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903887") AnnotationAssertion( "DrugBank:DB01440") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1524032") AnnotationAssertion( "KEGG:C00989") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0022") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "4-hydroxybutanoate") AnnotationAssertion(Annotation( "ChemIDplus") "GHB") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-hydroxybutyrate") AnnotationAssertion( "CHEBI:16724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybutyrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanidin 3-O-rutinoside chloride) AnnotationAssertion( "A member of the class of anthocyanin chlorides that has cyanidin 3-O-rutinoside as the cationic counterpart.") AnnotationAssertion( "0") AnnotationAssertion( "C27H31ClO15") AnnotationAssertion( "InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1") AnnotationAssertion( "ADZHXBNWNZIHIX-XYGAWYNKSA-N") AnnotationAssertion( "630.97900") AnnotationAssertion( "630.13515") AnnotationAssertion( "[Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:14039") AnnotationAssertion( "CHEBI:23431") AnnotationAssertion( "CHEBI:3976") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18719-76-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18719-76-1") AnnotationAssertion( "KEGG:C04491") AnnotationAssertion( "KEGG:D08097") AnnotationAssertion( "KNApSAcK:C00002376") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Antirrhinin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidin 3-rutinoside") AnnotationAssertion(Annotation( "ChemIDplus") "Cyanidin-3-rhamnoglucoside chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidin-3-rhamnoglucoside chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Keracyanin") AnnotationAssertion(Annotation( "ChemIDplus") "Prunicyanin") AnnotationAssertion(Annotation( "ChemIDplus") "Sambucin") AnnotationAssertion( "CHEBI:16726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanidin 3-O-rutinoside chloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextromethadone) AnnotationAssertion( "A 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (S)-configuration. It is the less active enantiomer of methadone and has very little activity on opioid receptors and mainly responsible for the inhibition of hERG K+ channels and thus for cardiac toxicity. The drug is currently under clinical development for the treatment of major depressive disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1") AnnotationAssertion( "USSIQXCVUWKGNF-KRWDZBQOSA-N") AnnotationAssertion( "309.453") AnnotationAssertion( "309.20926") AnnotationAssertion( "CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5653-80-5") AnnotationAssertion( "Chemspider:559067") AnnotationAssertion( "DrugBank:DB15198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21175445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23249875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23935979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27055456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27456067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27974484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29458047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30907440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31091116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31368772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31454827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32302325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33345336") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3213667") AnnotationAssertion( "Wikipedia:Dextromethadone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "(6S)-methadone") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-methadone") AnnotationAssertion(Annotation( "ChEBI") "REL-1017") AnnotationAssertion(Annotation( "ChemIDplus") "S-(+)-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "S-methadone") AnnotationAssertion(Annotation( "ChemIDplus") "d-6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChemIDplus") "d-methadone") AnnotationAssertion( "CHEBI:167308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextromethadone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-(dimethylamino)-4,4-diphenylheptan-3-one) AnnotationAssertion( "A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3") AnnotationAssertion( "USSIQXCVUWKGNF-UHFFFAOYSA-N") AnnotationAssertion( "309.453") AnnotationAssertion( "309.20926") AnnotationAssertion( "CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(dimethylamino)-4,4-diphenylheptan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "6-(dimethylamino)-4,4-diphenyl-3-heptanone") AnnotationAssertion( "CHEBI:167309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-(dimethylamino)-4,4-diphenylheptan-3-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((E)-cinnamaldehyde) AnnotationAssertion( "The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8O") AnnotationAssertion( "InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+") AnnotationAssertion( "KJPRLNWUNMBNBZ-QPJJXVBHSA-N") AnnotationAssertion( "132.15920") AnnotationAssertion( "132.05751") AnnotationAssertion( "O=C\\C=C\\c1ccccc1") AnnotationAssertion( "CHEBI:13994") AnnotationAssertion( "CHEBI:181858") AnnotationAssertion( "CHEBI:23244") AnnotationAssertion( "CHEBI:3709") AnnotationAssertion( "BPDB:1069") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1071571") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14371-10-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14371-10-9") AnnotationAssertion( "HMDB:HMDB0003441") AnnotationAssertion( "KEGG:C00903") AnnotationAssertion( "KNApSAcK:C00002725") AnnotationAssertion( "KNApSAcK:C00035187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11975643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17140783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17662960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18218683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19845671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20431333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20955755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21266172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21388814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21394803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21466812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21469739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21517069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21603596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21708228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21767279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21788726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1071571") AnnotationAssertion( "Wikipedia:Cinnamaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3E)-3-phenylprop-2-enal") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-Cinnamaldehyde") AnnotationAssertion(Annotation( "UniProt") "(E)-cinnamaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-3-Phenyl-2-propenal") AnnotationAssertion(Annotation( "ChEMBL") "(E)-3-Phenyl-propenal") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-3-Phenylpropenal") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-Cinnamic aldehyde") AnnotationAssertion(Annotation( "ChEMBL") "(E)-phenylvinyl aldehyde") AnnotationAssertion(Annotation( "ChEBI") "3-phenylacrylaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cinnamaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "trans-Cinnamic aldehyde") AnnotationAssertion( "CHEBI:16731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E)-cinnamaldehyde") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alpha-amino acid) AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.05870") AnnotationAssertion( "74.02420") AnnotationAssertion( "N[C@H]([*])C(O)=O") AnnotationAssertion( "CHEBI:12909") AnnotationAssertion( "CHEBI:13625") AnnotationAssertion( "CHEBI:20906") AnnotationAssertion( "CHEBI:4097") AnnotationAssertion( "KEGG:C00405") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-amino acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-alpha-amino acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Amino acid") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-amino acids") AnnotationAssertion( "CHEBI:16733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (creatinine) AnnotationAssertion( "A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7N3O") AnnotationAssertion( "InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)") AnnotationAssertion( "DDRJAANPRJIHGJ-UHFFFAOYSA-N") AnnotationAssertion( "113.11800") AnnotationAssertion( "113.05891") AnnotationAssertion( "CN1CC(=O)NC1=N") AnnotationAssertion( "CHEBI:14029") AnnotationAssertion( "CHEBI:23406") AnnotationAssertion( "CHEBI:3910") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-27-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-27-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-27-5") AnnotationAssertion( "HMDB:HMDB0000562") AnnotationAssertion( "KEGG:C00791") AnnotationAssertion( "KEGG:D03600") AnnotationAssertion( "MetaCyc:CREATININE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11256540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11981083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18182718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19236048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19715855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19968328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21775764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22047975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22121923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22166252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22207347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22223530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22338083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22349552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22390548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22432114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22441184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22498455") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:112064") AnnotationAssertion( "Wikipedia:Creatinine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-imino-1-methylimidazolidin-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Creatinine") AnnotationAssertion(Annotation( "ChEBI") "creatinine") AnnotationAssertion(Annotation( "UniProt") "creatinine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Methylglycocyamidine") AnnotationAssertion(Annotation( "HMDB") "1-Methylhydantoin-2-imide") AnnotationAssertion(Annotation( "ChEBI") "1-methylglycocyamidine") AnnotationAssertion(Annotation( "HMDB") "2-Amino-1-methylimidazolin-4-one") AnnotationAssertion(Annotation( "HMDB") "2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one") AnnotationAssertion(Annotation( "HMDB") "Creatine anhydride") AnnotationAssertion(Annotation( "ChEBI") "Kreatinin") AnnotationAssertion(Annotation( "ChEBI") "creatinina") AnnotationAssertion( "CHEBI:16737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "creatinine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (orotic acid) AnnotationAssertion( "A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N2O4") AnnotationAssertion( "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)") AnnotationAssertion( "PXQPEWDEAKTCGB-UHFFFAOYSA-N") AnnotationAssertion( "156.09630") AnnotationAssertion( "156.01711") AnnotationAssertion( "OC(=O)c1cc(=O)[nH]c(=O)[nH]1") AnnotationAssertion( "CHEBI:25720") AnnotationAssertion( "CHEBI:44781") AnnotationAssertion( "CHEBI:7787") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:383901") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-86-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-86-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-86-1") AnnotationAssertion( "DrugBank:DB02262") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3402") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101990") AnnotationAssertion( "HMDB:HMDB0000226") AnnotationAssertion( "KEGG:C00295") AnnotationAssertion( "KEGG:D00055") AnnotationAssertion( "KNApSAcK:C00019689") AnnotationAssertion( "MetaCyc:OROTATE") AnnotationAssertion( "PDBeChem:ORO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11059538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22019295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22285839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22307261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22634191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22707164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22863860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7264771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:383901") AnnotationAssertion( "Wikipedia:Orotic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid") AnnotationAssertion(Annotation( "PDBeChem") "OROTIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orotic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Orotsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uracil-6-carboxylic acid") AnnotationAssertion( "CHEBI:16742") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orotic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monomethyl fumarate) AnnotationAssertion( "A dicarboxylic acid monoester resulting from the formal condensation of one of the carboxy groups of fumaric acid with methanol. Is is a metabolite of dimethyl fumarate and used for the the treatment of patients with relapsing multiple sclerosis (MS). It also induces the NFE2L2 (Nrf2) transcription factor by binding to KEAP1.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6O4") AnnotationAssertion( "InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+") AnnotationAssertion( "NKHAVTQWNUWKEO-NSCUHMNNSA-N") AnnotationAssertion( "130.099") AnnotationAssertion( "130.02661") AnnotationAssertion( "COC(=O)\\C=C\\C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2756-87-8") AnnotationAssertion( "Chemspider:4520322") AnnotationAssertion( "DrugBank:DB14219") AnnotationAssertion( "FooDB:FDB011972") AnnotationAssertion( "HMDB:HMDB0033809") AnnotationAssertion( "KEGG:D11492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16187092") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18722346") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25793262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26679389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26689280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27393735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27614618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27807435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28181536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28284222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28832396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28873360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29106333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30412724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30880045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30924852") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:31210338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31344443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31362266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31387164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31832203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32047722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32150247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32426288") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:32629403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32771469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33091427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33191652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33435037") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722673") AnnotationAssertion( "Wikipedia:Monomethyl_fumarate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-4-methoxy-4-oxobut-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(E)-4-methoxy-4-oxobut-2-enoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Bafiertam") AnnotationAssertion(Annotation( "SUBMITTER") "MMF") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fumarate de monomethyle") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fumarato de monometilo") AnnotationAssertion(Annotation( "DrugBank") "fumaric acid monomethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "methyl hydrogen fumarate") AnnotationAssertion(Annotation( "ChEBI") "mono-methyl fumarate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "monomethyl fumarate") AnnotationAssertion(Annotation( "SUBMITTER") "monomethylfumarate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "monomethylis fumaras") AnnotationAssertion( "CHEBI:167450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monomethyl fumarate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chenodeoxycholic acid) AnnotationAssertion( "A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1") AnnotationAssertion( "RUDATBOHQWOJDD-BSWAIDMHSA-N") AnnotationAssertion( "392.57200") AnnotationAssertion( "392.29266") AnnotationAssertion( "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O") AnnotationAssertion( "CHEBI:23094") AnnotationAssertion( "CHEBI:3588") AnnotationAssertion( "CHEBI:3593") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3219887") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:474-25-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:474-25-9") AnnotationAssertion( "DrugBank:DB06777") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4361") AnnotationAssertion( "HMDB:HMDB0000518") AnnotationAssertion( "KEGG:C02528") AnnotationAssertion( "KEGG:D00163") AnnotationAssertion( "LINCS:LSM-5353") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010032") AnnotationAssertion( "PDBeChem:JN3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11530998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16037564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24448653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464484") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3219887") AnnotationAssertion( "Wikipedia:Chenodiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chenodeoxycholic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha,7alpha-Dihydroxy-5beta-cholanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7alpha-hydroxylithocholic acid") AnnotationAssertion(Annotation( "IUPHAR") "CDCA") AnnotationAssertion(Annotation( "ChemIDplus") "Chenix") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chenodiol") AnnotationAssertion(Annotation( "ChemIDplus") "anthropodeoxycholic acid") AnnotationAssertion(Annotation( "ChemIDplus") "anthropodesoxycholic acid") AnnotationAssertion(Annotation( "ChemIDplus") "chenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "gallodesoxycholic acid") AnnotationAssertion( "CHEBI:16755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chenodeoxycholic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycan) AnnotationAssertion( "Any oligosaccharide, polysaccharide or their derivatives consisting of monosaccharides or monosaccharide derivatives linked by glycosidic bonds. See also http://www.ontobee.org/ontology/GNO?iri=http://purl.obolibrary.org/obo/GNO_00000001.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycans") AnnotationAssertion( "CHEBI:167559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycan") SubClassOf( ) # Class: (semaglutide) AnnotationAssertion( "A polypeptide that contains a linear sequence of 31 amino acids joined together by peptide linkages. It is an agonist of glucagon-like peptide-1 receptors (GLP-1 AR) and used for the treatment of type 2 diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C187H291N45O59") AnnotationAssertion( "InChI=1S/C187H291N45O59/c1-18-105(10)154(180(282)208-108(13)159(261)216-133(86-114-89-200-119-50-40-39-49-117(114)119)170(272)218-129(82-102(4)5)171(273)228-152(103(6)7)178(280)215-121(53-44-72-199-186(192)193)162(264)201-91-141(242)209-120(52-43-71-198-185(190)191)161(263)204-94-151(257)258)230-172(274)131(83-111-45-33-31-34-46-111)219-167(269)126(64-69-149(253)254)214-166(268)122(51-41-42-70-195-144(245)98-290-79-78-289-76-74-197-145(246)99-291-80-77-288-75-73-196-139(240)66-61-127(183(285)286)211-140(241)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-146(247)248)212-158(260)107(12)206-157(259)106(11)207-165(267)125(60-65-138(189)239)210-142(243)92-202-163(265)123(62-67-147(249)250)213-168(270)128(81-101(2)3)217-169(271)130(85-113-56-58-116(238)59-57-113)220-175(277)135(95-233)223-177(279)137(97-235)224-179(281)153(104(8)9)229-174(276)134(88-150(255)256)221-176(278)136(96-234)225-182(284)156(110(15)237)231-173(275)132(84-112-47-35-32-36-48-112)222-181(283)155(109(14)236)227-143(244)93-203-164(266)124(63-68-148(251)252)226-184(287)187(16,17)232-160(262)118(188)87-115-90-194-100-205-115/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,200,233-238H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,239)(H,194,205)(H,195,245)(H,196,240)(H,197,246)(H,201,264)(H,202,265)(H,203,266)(H,204,263)(H,206,259)(H,207,267)(H,208,282)(H,209,242)(H,210,243)(H,211,241)(H,212,260)(H,213,270)(H,214,268)(H,215,280)(H,216,261)(H,217,271)(H,218,272)(H,219,269)(H,220,277)(H,221,278)(H,222,283)(H,223,279)(H,224,281)(H,225,284)(H,226,287)(H,227,244)(H,228,273)(H,229,276)(H,230,274)(H,231,275)(H,232,262)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,190,191,198)(H4,192,193,199)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1") AnnotationAssertion( "DLSWIYLPEUIQAV-CCUURXOWSA-N") AnnotationAssertion( "4113.641") AnnotationAssertion( "4111.11538") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:910463-68-2") AnnotationAssertion( "Chemspider:34981134") AnnotationAssertion( "DrugBank:DB13928") AnnotationAssertion( "KEGG:D10025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24608440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29431519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30741689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31305048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31486321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31770356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31801807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31952996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31975761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32232400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32476529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32890462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32921892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33074557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33108617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33159658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33179892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33185364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33222922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33257834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33354706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33363667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33417950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33439580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33439583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33447122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33565043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33567185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33591618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33615400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33627989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33627997") AnnotationAssertion( "Wikipedia:Semaglutide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-histidyl-2-methylalanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-alpha-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-N(6)-((N-(17-carboxyheptadecanoyl)-D-gamma-glutamyl)amino-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanan-1-oyl)-L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "NN 9535") AnnotationAssertion(Annotation( "DrugBank") "NN-9535") AnnotationAssertion(Annotation( "ChemIDplus") "NN9535") AnnotationAssertion(Annotation( "ChemIDplus") "NNC 0113-0217") AnnotationAssertion(Annotation( "DrugBank") "NNC-0113-0217") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ozempic") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rybelsus") AnnotationAssertion( "CHEBI:167574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "semaglutide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ADP) AnnotationAssertion( "A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15N5O10P2") AnnotationAssertion( "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "XTWYTFMLZFPYCI-KQYNXXCUSA-N") AnnotationAssertion( "427.20110") AnnotationAssertion( "427.02942") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:13222") AnnotationAssertion( "CHEBI:22244") AnnotationAssertion( "CHEBI:2342") AnnotationAssertion( "CHEBI:40553") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:67722") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:20398-34-9") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-64-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-64-0") AnnotationAssertion( "COMe:MOL000173") AnnotationAssertion( "DrugBank:DB03431") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:88452") AnnotationAssertion( "KEGG:C00008") AnnotationAssertion( "KEGG:G11113") AnnotationAssertion( "KNApSAcK:C00019353") AnnotationAssertion( "PDBeChem:ADP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16295522") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:67722") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ADP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-(trihydrogen diphosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5'-adenylphosphoric acid") AnnotationAssertion(Annotation( "PDBeChem") "ADENOSINE-5'-DIPHOSPHATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosine 5'-diphosphate") AnnotationAssertion(Annotation( "IUPAC") "H3adp") AnnotationAssertion( "CHEBI:16761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ADP") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxyethyl octadecanoate) AnnotationAssertion( "An octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and one of the hydroxy groups of ethylene glycol. It is an ingredient in many personal care products and cosmetics.") AnnotationAssertion( "0") AnnotationAssertion( "C20H40O3") AnnotationAssertion( "InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3") AnnotationAssertion( "RFVNOJDQRGSOEL-UHFFFAOYSA-N") AnnotationAssertion( "328.537") AnnotationAssertion( "328.29775") AnnotationAssertion( "CCCCCCCCCCCCCCCCCC(=O)OCCO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-60-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-60-4") AnnotationAssertion( "Chemspider:23148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32353654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32499766") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1794033") AnnotationAssertion( "Wikipedia:Glycol_stearate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxyethyl octadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxyethyl stearate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Clindrol SEG") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Emerest 2350") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Empilan 2848") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ivorit") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lipo EGMS") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Monthybase") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Monthyle") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Parastarin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Prodhybas N") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Prodhybase ethyl") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "S 151") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sedetol") AnnotationAssertion(Annotation( "ChemIDplus") "USAF KE-11") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol monostearate") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol stearate") AnnotationAssertion(Annotation( "ChemIDplus") "glycol monostearate") AnnotationAssertion(Annotation( "ChemIDplus") "glycol stearate") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanoic acid 2-hydroxyethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanoic acid, 2-hydroxyethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "stearic acid, monoester with ethylene glycol") AnnotationAssertion( "CHEBI:167626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxyethyl octadecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide) AnnotationAssertion( "A member of the class of benzamides that is benzamide substituted by a hydroxy group at position 2 and by a 1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)") AnnotationAssertion( "SGUAFYQXFOLMHL-UHFFFAOYSA-N") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion( "CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide") AnnotationAssertion( "CHEBI:167638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S,S)-labetalol) AnnotationAssertion( "A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m0/s1") AnnotationAssertion( "SGUAFYQXFOLMHL-SCLBCKFNSA-N") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion( "C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83167-24-2") AnnotationAssertion( "Chemspider:118196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10853616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1447344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6124636") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-4-phenylbutan-2-yl]amino}ethyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "S,S-labetalol") AnnotationAssertion( "CHEBI:167639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-labetalol") SubClassOf( ) # Class: ((R,S)-labetolol) AnnotationAssertion( "A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m0/s1") AnnotationAssertion( "SGUAFYQXFOLMHL-UGSOOPFHSA-N") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion( "C[C@@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83167-31-1") AnnotationAssertion( "Chemspider:2308682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10853616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1447344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6124636") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2S)-4-phenylbutan-2-yl]amino}ethyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:167640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,S)-labetolol") SubClassOf( ) # Class: ((S,R)-labetolol) AnnotationAssertion( "A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18-/m1/s1") AnnotationAssertion( "SGUAFYQXFOLMHL-FZKQIMNGSA-N") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion( "C[C@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83167-32-2") AnnotationAssertion( "Chemspider:118198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10853616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1447344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34351937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6124636") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:167641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,R)-labetolol") SubClassOf( ) # Class: (tryptamine) AnnotationAssertion( "An aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12N2") AnnotationAssertion( "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2") AnnotationAssertion( "APJYDQYYACXCRM-UHFFFAOYSA-N") AnnotationAssertion( "160.21570") AnnotationAssertion( "160.10005") AnnotationAssertion( "NCCc1c[nH]c2ccccc12") AnnotationAssertion( "CHEBI:15274") AnnotationAssertion( "CHEBI:27161") AnnotationAssertion( "CHEBI:46157") AnnotationAssertion( "CHEBI:9767") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:125513") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-54-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-54-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:61-54-1") AnnotationAssertion( "DrugBank:DB08653") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:603448") AnnotationAssertion( "HMDB:HMDB0000303") AnnotationAssertion( "KEGG:C00398") AnnotationAssertion( "KNApSAcK:C00001434") AnnotationAssertion( "MetaCyc:TRYPTAMINE") AnnotationAssertion( "PDBeChem:TSS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16126914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24345948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24558969") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:125513") AnnotationAssertion( "Wikipedia:Tryptamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1H-indol-3-yl)ethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tryptamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1H-indole-3-ethanamine") AnnotationAssertion(Annotation( "PDBeChem") "2-(1H-INDOL-3-YL)ETHANAMINE") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3-indolyl)ethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-(2-Aminoethyl)indole") AnnotationAssertion( "CHEBI:16765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (necroptosis inhibitor) AnnotationAssertion( "Any substance that inhibits the process of necroptosis (programmed form of necrosis) in organisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "necroptosis inhibitors") AnnotationAssertion( "CHEBI:167704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "necroptosis inhibitor") SubClassOf( ) SubClassOf( ) # Class: (acalabrutinib) AnnotationAssertion( "A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy.") AnnotationAssertion( "0") AnnotationAssertion( "C26H23N7O2") AnnotationAssertion( "InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1") AnnotationAssertion( "WDENQIQQYWYTPO-IBGZPJMESA-N") AnnotationAssertion( "465.517") AnnotationAssertion( "465.19132") AnnotationAssertion( "[H][C@]1(CCCN1C(=O)C#CC)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1420477-60-6") AnnotationAssertion( "Chemspider:36764951") AnnotationAssertion( "DrugBank:DB11703") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5260") AnnotationAssertion( "KEGG:D10893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26641137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26957112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28642301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28882879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30664965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30681658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30967367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31306750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31355927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31686856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31738609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31866282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31915195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32202637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32256115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32305083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32358576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32675912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32678359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32757302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33032842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33216986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33322571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33427570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33441177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33486852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33491779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33526860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33613932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33728735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33730844") AnnotationAssertion( "Wikipedia:Acalabrutinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-4-(8-amino-3-(1-(but-2-ynoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(pyridin-2-yl)benzamide") AnnotationAssertion(Annotation( "ChEBI") "4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(2-pyridyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "ACP-196") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calquence") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acalabrutinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acalabrutinibum") AnnotationAssertion( "CHEBI:167707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acalabrutinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morpholinium) AnnotationAssertion( "A secondary ammonium ion that is the conjugate acid of morpholine resulting from the protonation of the NH group. Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C4H10NO") AnnotationAssertion( "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1") AnnotationAssertion( "YNAVUWVOSKDBBP-UHFFFAOYSA-O") AnnotationAssertion( "88.129") AnnotationAssertion( "88.07569") AnnotationAssertion( "C1COCC[NH2+]1") AnnotationAssertion( "Chemspider:4199185") AnnotationAssertion( "MetaCyc:MORPHOLINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19586072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25681783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26099357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26744296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28407378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28707619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32149213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32272314") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "morpholin-4-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:167868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morpholinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (scopolamine) AnnotationAssertion( "A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO4") AnnotationAssertion( "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1") AnnotationAssertion( "STECJAGHUSJQJN-FWXGHANASA-N") AnnotationAssertion( "303.35290") AnnotationAssertion( "303.14706") AnnotationAssertion( "CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1") AnnotationAssertion( "CHEBI:15066") AnnotationAssertion( "CHEBI:26610") AnnotationAssertion( "CHEBI:9056") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-34-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-34-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-34-3") AnnotationAssertion( "DrugBank:DB00747") AnnotationAssertion( "HMDB:HMDB0003573") AnnotationAssertion( "KEGG:C01851") AnnotationAssertion( "KEGG:D00138") AnnotationAssertion( "KNApSAcK:C00002292") AnnotationAssertion( "MetaCyc:SCOPOLAMINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11718188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23334071") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:91904") AnnotationAssertion( "Wikipedia:Scopolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Scopolamine") AnnotationAssertion(Annotation( "UniProt") "scopolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Hyoscine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-hyoscine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-scopolamine") AnnotationAssertion(Annotation( "ChEBI") "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "ChemIDplus") "6,7-Epoxytropine tropate") AnnotationAssertion(Annotation( "ChemIDplus") "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate") AnnotationAssertion(Annotation( "ChemIDplus") "Hyoscine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Transderm-Scop") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester") AnnotationAssertion(Annotation( "ChemIDplus") "scopine (-)-tropate") AnnotationAssertion( "CHEBI:16794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "scopolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (melatonin) AnnotationAssertion( "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2O2") AnnotationAssertion( "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)") AnnotationAssertion( "DRLFMBDRBRZALE-UHFFFAOYSA-N") AnnotationAssertion( "232.283") AnnotationAssertion( "232.12118") AnnotationAssertion( "C=1C=C(C=C2C(=CNC12)CCNC(=O)C)OC") AnnotationAssertion( "CHEBI:14577") AnnotationAssertion( "CHEBI:25180") AnnotationAssertion( "CHEBI:6730") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:205542") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73-31-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73-31-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:73-31-4") AnnotationAssertion( "DrugBank:DB01065") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1672") AnnotationAssertion( "HMDB:HMDB0001389") AnnotationAssertion( "KEGG:C01598") AnnotationAssertion( "KEGG:D08170") AnnotationAssertion( "LINCS:LSM-4779") AnnotationAssertion( "MetaCyc:N-ACETYL-5-METHOXY-TRYPTAMINE") AnnotationAssertion( "PDBeChem:ML1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16678784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18212404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18485664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8290600") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:205542") AnnotationAssertion( "Wikipedia:Melatonin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Melatonin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide") AnnotationAssertion(Annotation( "UniProt") "melatonin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-methoxy-N-acetyltryptamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acetyl-5-methoxytryptamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[2-(5-methoxyindol-3-yl)ethyl]acetamide") AnnotationAssertion(Annotation( "ChEBI") "melatonine") AnnotationAssertion( "CHEBI:16796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melatonin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (16alpha-hydroxy steroid) AnnotationAssertion( "A 16-hydroxy steroid in which the hydroxy group at position 16 has alpha-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12C(C3C(C([C@@H](C3)O)*)(C)CC1)CCC4C2(CCCC4)C") AnnotationAssertion( "CHEBI:11333") AnnotationAssertion( "CHEBI:13584") AnnotationAssertion( "CHEBI:19165") AnnotationAssertion( "CHEBI:778") AnnotationAssertion( "KEGG:C01090") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "16alpha-Hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "16alpha-hydroxy steroids") AnnotationAssertion(Annotation( "UniProt") "a 16alpha-hydroxysteroid") AnnotationAssertion( "CHEBI:16799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "16alpha-hydroxy steroid") SubClassOf( ) # Class: (2-oxoglutarate(2-)) AnnotationAssertion( "An oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H4O5") AnnotationAssertion( "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2") AnnotationAssertion( "KPGXRSRHYNQIFN-UHFFFAOYSA-L") AnnotationAssertion( "144.08226") AnnotationAssertion( "144.00697") AnnotationAssertion( "[O-]C(=O)CCC(=O)C([O-])=O") AnnotationAssertion( "CHEBI:11638") AnnotationAssertion( "CHEBI:19748") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3664503") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-15-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:602479") AnnotationAssertion( "KEGG:C00026") AnnotationAssertion( "MetaCyc:2-KETOGLUTARATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11913971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15612731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19376872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21184277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21196226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21791173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24828042") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3664503") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxopentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ketoglutarate") AnnotationAssertion(Annotation( "UniProt") "2-oxoglutarate") AnnotationAssertion(Annotation( "ChemIDplus") "2-oxopentanedioic acid, ion(2-)") AnnotationAssertion(Annotation( "ChEBI") "alpha-ketoglutarate") AnnotationAssertion( "CHEBI:16810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxoglutarate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methionine) AnnotationAssertion( "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)") AnnotationAssertion( "FFEARJCKVFRZRR-UHFFFAOYSA-N") AnnotationAssertion( "149.21238") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCCC(N)C(O)=O") AnnotationAssertion( "CHEBI:14590") AnnotationAssertion( "CHEBI:25229") AnnotationAssertion( "CHEBI:6829") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:636185") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-51-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-51-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-51-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3117") AnnotationAssertion( "KEGG:C01733") AnnotationAssertion( "KEGG:D04983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16702333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2543976") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:636185") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0094") AnnotationAssertion( "Wikipedia:Methionine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methionine") AnnotationAssertion(Annotation( "ChEBI") "methionine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methionine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-4-(methylthio)butyric acid") AnnotationAssertion(Annotation( "IUPAC") "2-amino-4-(methylsulfanyl)butanoic acid") AnnotationAssertion(Annotation( "JCBN") "2-amino-4-(methylthio)butanoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "DL-Methionine") AnnotationAssertion(Annotation( "IUPAC") "Hmet") AnnotationAssertion(Annotation( "ChEBI") "M") AnnotationAssertion(Annotation( "ChEBI") "Met") AnnotationAssertion(Annotation( "ChEBI") "Methionin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Racemethionine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-amino-gamma-methylmercaptobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "metionina") AnnotationAssertion( "CHEBI:16811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methionine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mycophenolic acid) AnnotationAssertion( "A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20O6") AnnotationAssertion( "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+") AnnotationAssertion( "HPNSFSBZBAHARI-RUDMXATFSA-N") AnnotationAssertion( "320.33710") AnnotationAssertion( "320.12599") AnnotationAssertion( "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O") AnnotationAssertion( "CHEBI:43973") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:318158") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24280-93-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:24280-93-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:24280-93-1") AnnotationAssertion( "DrugBank:DB01024") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1860") AnnotationAssertion( "KEGG:D05096") AnnotationAssertion( "PDBeChem:MOA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11272311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15470161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16629948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16640327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17482154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17498396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18194117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18996104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19689217") AnnotationAssertion( "Patent:US4753935") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:318158") AnnotationAssertion( "Wikipedia:Mycophenolic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Micofenolico acido") AnnotationAssertion(Annotation( "ChemIDplus") "Mycophenolate") AnnotationAssertion(Annotation( "ChemIDplus") "Mycophenolsaeure") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide mycophenolique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido micofenolico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum mycophenolicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mycophenolic acid") AnnotationAssertion( "CHEBI:168396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mycophenolic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethyl cellulose) AnnotationAssertion( "0") AnnotationAssertion( "C20H38O11") AnnotationAssertion( "InChI=1S/C20H38O11/c1-6-26-10-12-16(17(27-7-2)18(28-8-3)20(25-5)30-12)31-19-14(23)13(22)15(24-4)11(9-21)29-19/h11-23H,6-10H2,1-5H3") AnnotationAssertion( "ZZSNKZQZMQGXPY-UHFFFAOYSA-N") AnnotationAssertion( "454.513") AnnotationAssertion( "454.24141") AnnotationAssertion( "O(C1C(OCC)C(OCC)C(OC1COCC)OC)C2OC(C(OC)C(O)C2O)CO") AnnotationAssertion( "Chemspider:21242876") AnnotationAssertion( "HMDB:HMDB0033370") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:168398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl cellulose") SubClassOf( ) # Class: (formaldehyde) AnnotationAssertion( "An aldehyde resulting from the formal oxidation of methanol.") AnnotationAssertion( "0") AnnotationAssertion( "CH2O") AnnotationAssertion( "InChI=1S/CH2O/c1-2/h1H2") AnnotationAssertion( "WSFSSNUMVMOOMR-UHFFFAOYSA-N") AnnotationAssertion( "30.02598") AnnotationAssertion( "30.01056") AnnotationAssertion( "[H]C([H])=O") AnnotationAssertion( "CHEBI:14274") AnnotationAssertion( "CHEBI:24077") AnnotationAssertion( "CHEBI:337763") AnnotationAssertion( "CHEBI:5142") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209228") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-00-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-00-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-00-0") AnnotationAssertion( "DrugBank:DB03843") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3244") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:445") AnnotationAssertion( "HMDB:HMDB0001426") AnnotationAssertion( "KEGG:C00067") AnnotationAssertion( "KEGG:D00017") AnnotationAssertion( "MetaCyc:FORMALDEHYDE") AnnotationAssertion( "PDBeChem:FOR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:110589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12686735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15091529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16423181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17618393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25042713") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7381846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7548723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7689168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7896413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9686972") AnnotationAssertion( "PPDB:359") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209228") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0122") AnnotationAssertion( "Wikipedia:Formaldehyde") AnnotationAssertion(Annotation( "PDBeChem") "FORMALDEHYDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Formaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "formaldehyde") AnnotationAssertion(Annotation( "UniProt") "formaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "FORMALIN") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Formaldehyd") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Formalin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methanal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylene oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxomethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxomethylene") AnnotationAssertion( "CHEBI:16842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formaldehyde") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Triethyl citrate) AnnotationAssertion( "0") AnnotationAssertion( "C12H20O7") AnnotationAssertion( "InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3") AnnotationAssertion( "DOOTYTYQINUNNV-UHFFFAOYSA-N") AnnotationAssertion( "276.285") AnnotationAssertion( "276.12090") AnnotationAssertion( "OC(CC(OCC)=O)(CC(OCC)=O)C(OCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-93-0") AnnotationAssertion( "Chemspider:13850879") AnnotationAssertion( "HMDB:HMDB0034263") AnnotationAssertion( "KEGG:D06228") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "triethyl 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:168426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Triethyl citrate") SubClassOf( ) # Class: (D-lysine) AnnotationAssertion( "The D-enantiomer of the alpha-amino acid lysine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1") AnnotationAssertion( "KDXKERNSBIXSRK-RXMQYKEDSA-N") AnnotationAssertion( "146.18764") AnnotationAssertion( "146.10553") AnnotationAssertion( "NCCCC[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:12994") AnnotationAssertion( "CHEBI:21046") AnnotationAssertion( "CHEBI:4203") AnnotationAssertion( "CHEBI:42062") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:923-27-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:923-27-3") AnnotationAssertion( "DrugBank:DB03252") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1926332") AnnotationAssertion( "HMDB:HMDB0003405") AnnotationAssertion( "KEGG:C00739") AnnotationAssertion( "MetaCyc:CPD-219") AnnotationAssertion( "PDBeChem:DLY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10571145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:125972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15561717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15914930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16595662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17259313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22569959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23023754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23090865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2435906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2493343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2503300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2510957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4359655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4391118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4710063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5128165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6448848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7563967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:77880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8063049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8234494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8405749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9163947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9430472") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722530") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,6-diaminohexanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "D-LYSINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Lysine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-lysine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-2,6-diaminohexanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2,6-Diaminohexanoic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Lysin") AnnotationAssertion(Annotation( "PDBeChem") "DLY") AnnotationAssertion( "CHEBI:16855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutathione) AnnotationAssertion( "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine.") AnnotationAssertion( "0") AnnotationAssertion( "C10H17N3O6S") AnnotationAssertion( "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1") AnnotationAssertion( "RWSXRVCMGQZWBV-WDSKDSINSA-N") AnnotationAssertion( "307.320") AnnotationAssertion( "307.08381") AnnotationAssertion( "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O") AnnotationAssertion( "CHEBI:12402") AnnotationAssertion( "CHEBI:14327") AnnotationAssertion( "CHEBI:24334") AnnotationAssertion( "CHEBI:42873") AnnotationAssertion( "CHEBI:43049") AnnotationAssertion( "CHEBI:5437") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-18-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70-18-8") AnnotationAssertion( "Chemspider:111188") AnnotationAssertion( "DrugBank:DB00143") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1312") AnnotationAssertion( "FooDB:FDB001498") AnnotationAssertion( "HMDB:HMDB0000125") AnnotationAssertion( "KEGG:C00051") AnnotationAssertion( "KEGG:D00014") AnnotationAssertion( "KNApSAcK:C00001518") AnnotationAssertion( "MetaCyc:GLUTATHIONE") AnnotationAssertion( "PDBeChem:GSH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10577998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1362956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14988435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16112416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16316931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16391576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16404476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16621738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16650398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16780237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16877380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19580823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4200890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4745654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8207209") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1729812") AnnotationAssertion( "Wikipedia:Glutathione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutathione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-gamma-glutamyl-L-cysteinylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-L-Glutamyl-L-cysteinylglycine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GSH") AnnotationAssertion(Annotation( "HMDB") "Glutathione-SH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Reduced glutathione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-L-Glutamyl-L-cysteinyl-glycine") AnnotationAssertion( "CHEBI:16856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutathione") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-diphosphate) AnnotationAssertion( "0") AnnotationAssertion( "C5H11O10P2R") AnnotationAssertion( "293.08240") AnnotationAssertion( "292.98274") AnnotationAssertion( "O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O") AnnotationAssertion( "CHEBI:13401") AnnotationAssertion( "CHEBI:13662") AnnotationAssertion( "CHEBI:14675") AnnotationAssertion( "CHEBI:25606") AnnotationAssertion( "CHEBI:7428") AnnotationAssertion( "CHEBI:7652") AnnotationAssertion( "KEGG:C00454") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NDP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside diphosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphates") AnnotationAssertion( "CHEBI:16862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-diphosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-aminobutyric acid) AnnotationAssertion( "A gamma-amino acid that is butanoic acid with the amino substituent located at C-4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)") AnnotationAssertion( "BTCSSZJGUNDROE-UHFFFAOYSA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "NCCCC(O)=O") AnnotationAssertion( "CHEBI:1786") AnnotationAssertion( "CHEBI:193777") AnnotationAssertion( "CHEBI:20318") AnnotationAssertion( "CHEBI:40483") AnnotationAssertion( "BPDB:2298") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906818") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-12-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-12-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-12-2") AnnotationAssertion( "DrugBank:DB02530") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1262") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49775") AnnotationAssertion( "HMDB:HMDB0000112") AnnotationAssertion( "KEGG:C00334") AnnotationAssertion( "KEGG:D00058") AnnotationAssertion( "KNApSAcK:C00001337") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100039") AnnotationAssertion( "MetaCyc:4-AMINO-BUTYRATE") AnnotationAssertion( "PDBeChem:ABU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10630630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16276116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21614609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906818") AnnotationAssertion( "Wikipedia:Gamma-Aminobutyric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Aminobutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-aminobutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminobutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "4Abu") AnnotationAssertion(Annotation( "IUPHAR") "GABA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GABA") AnnotationAssertion(Annotation( "PDBeChem") "GAMMA-AMINO-BUTANOIC ACID") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-Aminobuttersaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-amino-n-butyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-aminobutanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "omega-aminobutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "piperidic acid") AnnotationAssertion(Annotation( "ChemIDplus") "piperidinic acid") AnnotationAssertion( "CHEBI:16865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-aminobutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-methionine) AnnotationAssertion( "An optically active form of methionine having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "FFEARJCKVFRZRR-SCSAIBSYSA-N") AnnotationAssertion( "149.21238") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCC[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:13005") AnnotationAssertion( "CHEBI:21065") AnnotationAssertion( "CHEBI:4215") AnnotationAssertion( "CHEBI:44071") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722293") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:348-67-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:348-67-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:348-67-4") AnnotationAssertion( "DrugBank:DB02893") AnnotationAssertion( "ECMDB:ECMDB21203") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26934") AnnotationAssertion( "KEGG:C00855") AnnotationAssertion( "MetaCyc:CPD-218") AnnotationAssertion( "PDBeChem:MED") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15375647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20431016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20872028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21480759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21750343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21924333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22304623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:318639") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722293") AnnotationAssertion( "YMDB:YMDB00816") AnnotationAssertion(Annotation( "PDBeChem") "D-METHIONINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Methionine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-methionine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-4-(methylsulfanyl)butanoic acid") AnnotationAssertion(Annotation( "JCBN") "(R)-2-amino-4-(methylthio)butanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-methionine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Amino-4-(methylthio)butyric acid") AnnotationAssertion(Annotation( "ChEBI") "D-Methionin") AnnotationAssertion(Annotation( "PDBeChem") "MED") AnnotationAssertion( "CHEBI:16867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-methionine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleandomycin) AnnotationAssertion( "0") AnnotationAssertion( "C35H61NO12") AnnotationAssertion( "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1") AnnotationAssertion( "RZPAKFUAFGMUPI-QESOVKLGSA-N") AnnotationAssertion( "687.85830") AnnotationAssertion( "687.41938") AnnotationAssertion( "CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O") AnnotationAssertion( "CHEBI:14682") AnnotationAssertion( "CHEBI:25659") AnnotationAssertion( "CHEBI:7737") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:74476") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3922-90-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3922-90-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1983") AnnotationAssertion( "KEGG:C01946") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000007") AnnotationAssertion( "MetaCyc:OLEANDOMYCIN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oleandomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amimycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Landomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Matromycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Romicil") AnnotationAssertion( "CHEBI:16869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleandomycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethylene brassylate) AnnotationAssertion( "0") AnnotationAssertion( "C15H26O4") AnnotationAssertion( "InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2") AnnotationAssertion( "XRHCAGNSDHCHFJ-UHFFFAOYSA-N") AnnotationAssertion( "270.369") AnnotationAssertion( "270.18311") AnnotationAssertion( "O1C(=O)CCCCCCCCCCCC(OCC1)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:105-95-3") AnnotationAssertion( "Chemspider:54974") AnnotationAssertion( "HMDB:HMDB0040459") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "1,4-dioxacycloheptadecane-5,17-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:168721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethylene brassylate") SubClassOf( ) # Class: (Ethyl menthane carboxamide) AnnotationAssertion( "0") AnnotationAssertion( "C13H25NO") AnnotationAssertion( "InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)") AnnotationAssertion( "VUNOFAIHSALQQH-UHFFFAOYSA-N") AnnotationAssertion( "211.349") AnnotationAssertion( "211.19361") AnnotationAssertion( "O=C(NCC)C1C(CCC(C1)C)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:39711-79-0") AnnotationAssertion( "Chemspider:56632") AnnotationAssertion( "HMDB:HMDB0037834") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:168845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl menthane carboxamide") SubClassOf( ) # Class: (glycerol monophosphate) AnnotationAssertion( "0") AnnotationAssertion( "C3H9O6P") AnnotationAssertion( "172.074") AnnotationAssertion( "172.01367") AnnotationAssertion( "CHEBI:10649") AnnotationAssertion( "CHEBI:12849") AnnotationAssertion( "CHEBI:35141") AnnotationAssertion( "CHEBI:35772") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27082-31-1") AnnotationAssertion( "KEGG:C03189") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycerol dihydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "glycerophosphoric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "sn-Glyceryl phosphate") AnnotationAssertion( "CHEBI:16890") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol monophosphate") SubClassOf( ) # Class: (D-mannitol) AnnotationAssertion( "The D-enantiomer of mannitol.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6") AnnotationAssertion( "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1") AnnotationAssertion( "FBPFZTCFMRRESA-KVTDHHQDSA-N") AnnotationAssertion( "182.17176") AnnotationAssertion( "182.07904") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:12996") AnnotationAssertion( "CHEBI:130180") AnnotationAssertion( "CHEBI:21050") AnnotationAssertion( "CHEBI:44192") AnnotationAssertion( "CHEBI:6686") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721898") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-65-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-65-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-65-8") AnnotationAssertion( "DrugBank:DB00742") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:935") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83161") AnnotationAssertion( "HMDB:HMDB0000765") AnnotationAssertion( "KEGG:C00392") AnnotationAssertion( "KEGG:D00062") AnnotationAssertion( "KNApSAcK:C00001165") AnnotationAssertion( "MetaCyc:MANNITOL") AnnotationAssertion( "PDBeChem:MTL") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11784135") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12646037") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15658873") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15863337") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16854081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17420133") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17827020") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17973471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17983214") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18207412") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18220330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721898") AnnotationAssertion( "Wikipedia:Mannitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Mannitol") AnnotationAssertion(Annotation( "ChEBI") "D-mannitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-mannitol") AnnotationAssertion(Annotation( "UniProt") "D-mannitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol") AnnotationAssertion(Annotation( "ChEMBL") "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol") AnnotationAssertion(Annotation( "ChEMBL") "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-(-)-Mannitol") AnnotationAssertion(Annotation( "ChEBI") "E 421") AnnotationAssertion(Annotation( "ChEBI") "E-421") AnnotationAssertion(Annotation( "ChEBI") "E421") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mannitol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Osmitrol") AnnotationAssertion(Annotation( "ChEBI") "dulcite") AnnotationAssertion(Annotation( "ChEBI") "manna sugar") AnnotationAssertion(Annotation( "ChEBI") "mannite") AnnotationAssertion(Annotation( "ChEMBL") "mannitol") AnnotationAssertion( "CHEBI:16899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-mannitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethyl maltol) AnnotationAssertion( "0") AnnotationAssertion( "C7H8O3") AnnotationAssertion( "InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3") AnnotationAssertion( "YIKYNHJUKRTCJL-UHFFFAOYSA-N") AnnotationAssertion( "140.138") AnnotationAssertion( "140.04734") AnnotationAssertion( "O1C(CC)=C(O)C(=O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4940-11-8") AnnotationAssertion( "Chemspider:19804") AnnotationAssertion( "HMDB:HMDB0031735") AnnotationAssertion( "KEGG:C20362") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-ethyl-3-hydroxypyran-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:169105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl maltol") SubClassOf( ) # Class: (salicylic acid) AnnotationAssertion( "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O3") AnnotationAssertion( "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)") AnnotationAssertion( "YGSDEFSMJLZEOE-UHFFFAOYSA-N") AnnotationAssertion( "138.12070") AnnotationAssertion( "138.03169") AnnotationAssertion( "OC(=O)c1ccccc1O") AnnotationAssertion( "CHEBI:26597") AnnotationAssertion( "CHEBI:45521") AnnotationAssertion( "CHEBI:9006") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:774890") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-72-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-72-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-72-7") AnnotationAssertion( "DrugBank:DB00936") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2416") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3418") AnnotationAssertion( "HMDB:HMDB0001895") AnnotationAssertion( "KEGG:C00805") AnnotationAssertion( "KEGG:D00097") AnnotationAssertion( "KNApSAcK:C00000206") AnnotationAssertion( "LINCS:LSM-4763") AnnotationAssertion( "MetaCyc:CPD-110") AnnotationAssertion( "PDBeChem:SAL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11016405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12865403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19400653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19816125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32807953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774890") AnnotationAssertion( "Wikipedia:Salicylic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-HYDROXYBENZOIC ACID") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-carboxyphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Hydroxybenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-carboxyphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-hydroxybenzoic acid") AnnotationAssertion( "CHEBI:16914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gallate) AnnotationAssertion( "A trihydroxybenzoate that is the conjugate base of gallic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O5") AnnotationAssertion( "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1") AnnotationAssertion( "LNTHITQWFMADLM-UHFFFAOYSA-M") AnnotationAssertion( "169.11160") AnnotationAssertion( "169.01425") AnnotationAssertion( "Oc1cc(cc(O)c1O)C([O-])=O") AnnotationAssertion( "CHEBI:11686") AnnotationAssertion( "CHEBI:14291") AnnotationAssertion( "CHEBI:24178") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3907457") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:328003") AnnotationAssertion( "KEGG:C01424") AnnotationAssertion( "MetaCyc:CPD-183") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3907457") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0006") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4,5-trihydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "3,4,5-trihydroxybenzoate") AnnotationAssertion( "CHEBI:16918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (creatine) AnnotationAssertion( "A glycine derivative having methyl and amidino groups attached to the nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9N3O2") AnnotationAssertion( "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)") AnnotationAssertion( "CVSVTCORWBXHQV-UHFFFAOYSA-N") AnnotationAssertion( "131.13328") AnnotationAssertion( "131.06948") AnnotationAssertion( "CN(CC(O)=O)C(N)=N") AnnotationAssertion( "CHEBI:14028") AnnotationAssertion( "CHEBI:23404") AnnotationAssertion( "CHEBI:3909") AnnotationAssertion( "CHEBI:41678") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:907175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-00-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-00-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-00-1") AnnotationAssertion( "Chemspider:566") AnnotationAssertion( "DrugBank:DB00148") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4661") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240513") AnnotationAssertion( "HMDB:HMDB0000064") AnnotationAssertion( "KEGG:C00300") AnnotationAssertion( "MetaCyc:CREATINE") AnnotationAssertion( "PDBeChem:CRN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11356982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11483809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11867929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12085493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12184144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12878267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16445883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17253521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17416441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18555535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19082141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19651674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19741514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19968328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21556832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21660517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21698493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22038587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22101931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22196490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22347384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22386973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22429992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22465051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22521466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7752905") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:907175") AnnotationAssertion( "Wikipedia:Creatine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Creatine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[amino(imino)methyl]-N-methylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "((amino(imino)methyl)(methyl)amino)acetic acid") AnnotationAssertion(Annotation( "ChEBI") "(N-methylcarbamimidamido)acetic acid") AnnotationAssertion(Annotation( "HMDB") "(alpha-methylguanido)acetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(alpha-methylguanido)acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Creatin") AnnotationAssertion(Annotation( "ChemIDplus") "Kreatin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylglycocyamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(aminoiminomethyl)-N-methylglycine") AnnotationAssertion(Annotation( "HMDB") "N-Methyl-N-guanylglycine") AnnotationAssertion(Annotation( "PDBeChem") "N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE") AnnotationAssertion(Annotation( "ChemIDplus") "N-amidinosarcosine") AnnotationAssertion(Annotation( "PDBeChem") "N-carbamimidoyl-N-methylglycine") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-N-guanylglycine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Methylguanidino acetic acid") AnnotationAssertion( "CHEBI:16919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "creatine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethyl levulinate) AnnotationAssertion( "0") AnnotationAssertion( "C7H12O3") AnnotationAssertion( "InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3") AnnotationAssertion( "GMEONFUTDYJSNV-UHFFFAOYSA-N") AnnotationAssertion( "144.170") AnnotationAssertion( "144.07864") AnnotationAssertion( "O(C(=O)CCC(=O)C)CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:539-88-8") AnnotationAssertion( "Chemspider:13853514") AnnotationAssertion( "HMDB:HMDB0040433") AnnotationAssertion( "PDBeChem:BKQ") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 4-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "OI1700000") AnnotationAssertion( "CHEBI:169371") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl levulinate") SubClassOf( ) # Class: (citrate(3-)) AnnotationAssertion( "A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid.") AnnotationAssertion( "-3") AnnotationAssertion( "C6H5O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-K") AnnotationAssertion( "189.09970") AnnotationAssertion( "189.00517") AnnotationAssertion( "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:13999") AnnotationAssertion( "CHEBI:23321") AnnotationAssertion( "CHEBI:42563") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1884707") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:126-44-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4239") AnnotationAssertion( "KEGG:C00158") AnnotationAssertion( "PDBeChem:FLC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1884707") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-1,2,3-propanetricarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-1,2,3-propanetricarboxylate(3-)") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxytricarballylate") AnnotationAssertion(Annotation( "PDBeChem") "CITRATE ANION") AnnotationAssertion(Annotation( "IUPAC") "cit") AnnotationAssertion(Annotation( "ChEBI") "cit(3-)") AnnotationAssertion(Annotation( "UniProt") "citrate") AnnotationAssertion( "CHEBI:16947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrate(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyl-L-aspartate(2-)) AnnotationAssertion( "A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H7NO5") AnnotationAssertion( "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1") AnnotationAssertion( "OTCCIMWXFLJLIA-BYPYZUCNSA-L") AnnotationAssertion( "173.124") AnnotationAssertion( "173.03352") AnnotationAssertion( "N(C(=O)C)[C@@H](CC([O-])=O)C(=O)[O-]") AnnotationAssertion( "CHEBI:12574") AnnotationAssertion( "CHEBI:21546") AnnotationAssertion( "CHEBI:7149") AnnotationAssertion( "CHEBI:87271") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2250815") AnnotationAssertion( "KEGG:C01042") AnnotationAssertion( "MetaCyc:CPD-420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12718449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14645985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15836629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16524379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18002959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18293939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18355643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18835755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19091459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19531109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19850131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20398713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20421982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4377221") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-acetamidobutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-(acetylamino)succinate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acetyl-L-aspartate") AnnotationAssertion(Annotation( "UniProt") "N-acetyl-L-aspartate") AnnotationAssertion( "CHEBI:16953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-L-aspartate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-alanine) AnnotationAssertion( "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)") AnnotationAssertion( "UCMIRNVEIXFBKS-UHFFFAOYSA-N") AnnotationAssertion( "89.09322") AnnotationAssertion( "89.04768") AnnotationAssertion( "NCCC(O)=O") AnnotationAssertion( "CHEBI:10343") AnnotationAssertion( "CHEBI:12389") AnnotationAssertion( "CHEBI:22821") AnnotationAssertion( "CHEBI:41050") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906793") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-95-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-95-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-95-9") AnnotationAssertion( "DrugBank:DB03107") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49614") AnnotationAssertion( "HMDB:HMDB0000056") AnnotationAssertion( "KEGG:C00099") AnnotationAssertion( "KEGG:D07561") AnnotationAssertion( "KNApSAcK:C00001333") AnnotationAssertion( "MetaCyc:B-ALANINE") AnnotationAssertion( "PDBeChem:BAL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11139233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11850512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12107759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12887142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14363188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16934791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18528519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18613640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19239140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19955842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20199122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20386120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20479615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20994958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906793") AnnotationAssertion( "Wikipedia:Beta-Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-aminopropanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "BETA-ALANINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-alanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Aminopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "3-aminopropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "H-beta-Ala-OH") AnnotationAssertion(Annotation( "ChEBI") "bAla") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "omega-aminopropionic acid") AnnotationAssertion( "CHEBI:16958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-alanine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cortisone) AnnotationAssertion( "A C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28O5") AnnotationAssertion( "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "MFYSYFVPBJMHGN-ZPOLXVRWSA-N") AnnotationAssertion( "360.44402") AnnotationAssertion( "360.19367") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO") AnnotationAssertion( "CHEBI:14026") AnnotationAssertion( "CHEBI:23397") AnnotationAssertion( "CHEBI:3896") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1356062") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-06-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-06-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:53-06-5") AnnotationAssertion( "HMDB:HMDB0002802") AnnotationAssertion( "KEGG:C00762") AnnotationAssertion( "KEGG:D07749") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030090") AnnotationAssertion( "MetaCyc:CORTISONE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11710540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14874924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2268561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24391193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8989250") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1356062") AnnotationAssertion( "Wikipedia:Cortisone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17,21-dihydroxypregn-4-ene-3,11,20-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cortisone") AnnotationAssertion(Annotation( "UniProt") "cortisone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11-dehydro-17-hydroxycorticosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxy-11-dehydrocorticosterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-pregnene-17alpha,21-diol-3,11,20-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Cortison") AnnotationAssertion(Annotation( "ChEBI") "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kendall's compound E") AnnotationAssertion(Annotation( "ChEBI") "Kortison") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Reichstein's substance Fa") AnnotationAssertion(Annotation( "ChemIDplus") "Wintersteiner's compound F") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pregn-4-en-17alpha,21-diol-3,11,20-trione") AnnotationAssertion( "CHEBI:16962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cortisone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heteroglycan) AnnotationAssertion( "A polysaccharide composed of two or more different types of monosaccharides,") AnnotationAssertion( "CHEBI:14394") AnnotationAssertion( "CHEBI:24534") AnnotationAssertion( "CHEBI:5688") AnnotationAssertion( "KEGG:C01923") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heteroglycan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heteropolysaccharide") AnnotationAssertion(Annotation( "ChEBI") "heteroglycans") AnnotationAssertion( "CHEBI:16966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroglycan") SubClassOf( ) # Class: (Iophendylate) AnnotationAssertion( "0") AnnotationAssertion( "C19H29IO2") AnnotationAssertion( "InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3") AnnotationAssertion( "IWRUDYQZPTVTPA-UHFFFAOYSA-N") AnnotationAssertion( "416.343") AnnotationAssertion( "416.12123") AnnotationAssertion( "IC=1C(C(CCCCCCCCC(OCC)=O)C)=CC=CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1320-11-2") AnnotationAssertion( "Chemspider:2301035") AnnotationAssertion( "DrugBank:DB01187") AnnotationAssertion( "HMDB:HMDB0015318") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "ethyl 10-(2-iodophenyl)undecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:169727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Iophendylate") SubClassOf( ) # Class: (11-deoxycorticosterone) AnnotationAssertion( "A mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O3") AnnotationAssertion( "InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1") AnnotationAssertion( "ZESRJSPZRDMNHY-YFWFAHHUSA-N") AnnotationAssertion( "330.46110") AnnotationAssertion( "330.21949") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO") AnnotationAssertion( "CHEBI:11314") AnnotationAssertion( "CHEBI:19123") AnnotationAssertion( "CHEBI:39642") AnnotationAssertion( "CHEBI:713") AnnotationAssertion( "CHEBI:86536") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2062123") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-85-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-85-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-85-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:820") AnnotationAssertion( "KEGG:C03205") AnnotationAssertion( "KEGG:D07792") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030087") AnnotationAssertion( "MetaCyc:11-DEOXYCORTICOSTERONE") AnnotationAssertion( "PDBeChem:1CA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2062123") AnnotationAssertion( "Wikipedia:Desoxycorticosterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-Deoxycorticosterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "21-hydroxypregn-4-ene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "21-Hydroxy-4-pregnene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "21-hydroxyprogesterone") AnnotationAssertion(Annotation( "UniProt") "21-hydroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "4-pregnen-21-ol-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cortexone") AnnotationAssertion(Annotation( "PDBeChem") "DESOXYCORTICOSTERONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DOC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deoxycorticosterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Desoxycortone") AnnotationAssertion(Annotation( "ChemIDplus") "Kendall's desoxy compound B") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Reichstein's substance Q") AnnotationAssertion(Annotation( "ChemIDplus") "desoxycortone") AnnotationAssertion( "CHEBI:16973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "11-deoxycorticosterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alanine) AnnotationAssertion( "The L-enantiomer of alanine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-REOHCLBHSA-N") AnnotationAssertion( "89.09322") AnnotationAssertion( "89.04768") AnnotationAssertion( "C[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:13069") AnnotationAssertion( "CHEBI:21216") AnnotationAssertion( "CHEBI:40734") AnnotationAssertion( "CHEBI:40735") AnnotationAssertion( "CHEBI:46308") AnnotationAssertion( "CHEBI:6171") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720248") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-41-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-41-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-41-7") AnnotationAssertion( "DrugBank:DB00160") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4255") AnnotationAssertion( "ECMDB:ECMDB00161") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49628") AnnotationAssertion( "HMDB:HMDB0000161") AnnotationAssertion( "KEGG:C00041") AnnotationAssertion( "KEGG:D00012") AnnotationAssertion( "KNApSAcK:C00001332") AnnotationAssertion( "MetaCyc:ALPHA-ALANINE") AnnotationAssertion( "PDBeChem:ALA_LFOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18235971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3275662") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720248") AnnotationAssertion( "Wikipedia:Alanine") AnnotationAssertion( "YMDB:YMDB00154") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Alanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-alanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-aminopropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-aminopropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-alanine") AnnotationAssertion(Annotation( "ChEBI") "A") AnnotationAssertion(Annotation( "PDBeChem") "ALANINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ala") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2-Aminopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Alanin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-alpha-Alanine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-alpha-alanine") AnnotationAssertion( "CHEBI:16977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alanine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (geranial) AnnotationAssertion( "A monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O") AnnotationAssertion( "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+") AnnotationAssertion( "WTEVQBCEXWBHNA-JXMROGBWSA-N") AnnotationAssertion( "152.23340") AnnotationAssertion( "152.12012") AnnotationAssertion( "CC(C)=CCC\\C(C)=C\\C=O") AnnotationAssertion( "CHEBI:14296") AnnotationAssertion( "CHEBI:24218") AnnotationAssertion( "CHEBI:5327") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141-27-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-27-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5392-40-5") AnnotationAssertion( "HMDB:HMDB0035078") AnnotationAssertion( "KEGG:C01499") AnnotationAssertion( "KNApSAcK:C00003035") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102010003") AnnotationAssertion( "MetaCyc:GERANIAL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23938144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24682420") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3,7-dimethylocta-2,6-dienal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Geranial") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(2E)-geranial") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-Citral") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-Geranial") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Citral") AnnotationAssertion(Annotation( "ChEBI") "citral A") AnnotationAssertion(Annotation( "ChEBI") "lemonal") AnnotationAssertion(Annotation( "ChEBI") "neral") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-Citral") AnnotationAssertion( "CHEBI:16980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "geranial") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-ribose) AnnotationAssertion( "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion( "CHEBI:13011") AnnotationAssertion( "CHEBI:21078") AnnotationAssertion( "DrugBank:DB01936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24404872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24752650") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-ribo-pentose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-ribose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "D-Rib") AnnotationAssertion( "CHEBI:16988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-ribose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (13-cis-retinoate) AnnotationAssertion( "-1") AnnotationAssertion( "C20H27O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14-") AnnotationAssertion( "SHGAZHPCJJPHSC-XFYACQKRSA-M") AnnotationAssertion( "299.435") AnnotationAssertion( "299.20165") AnnotationAssertion( "C1(C)(C)CCCC(C)=C1/C=C/C(=C/C=C/C(=C\\C(=O)[O-])/C)/C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12576512") AnnotationAssertion(Annotation( "UniProt") "13-cis-retinoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate") AnnotationAssertion( "CHEBI:169952") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "13-cis-retinoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propane-1,2-diol) AnnotationAssertion( "The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O2") AnnotationAssertion( "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3") AnnotationAssertion( "DNIAPMSPPWPWGF-UHFFFAOYSA-N") AnnotationAssertion( "76.09442") AnnotationAssertion( "76.05243") AnnotationAssertion( "CC(O)CO") AnnotationAssertion( "CHEBI:14899") AnnotationAssertion( "CHEBI:8469") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-55-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-55-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-55-6") AnnotationAssertion( "DrugBank:DB01839") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4024") AnnotationAssertion( "HMDB:HMDB0001881") AnnotationAssertion( "KEGG:C00583") AnnotationAssertion( "KEGG:D00078") AnnotationAssertion( "KNApSAcK:C00007410") AnnotationAssertion( "LINCS:LSM-36856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15665701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16078503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18346395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18845115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion( "PPDB:1304") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1340498") AnnotationAssertion( "VSDB:1304") AnnotationAssertion( "Wikipedia:Propylene_glycol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propane-1,2-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2-diol") AnnotationAssertion(Annotation( "UniProt") "propane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Propylenglykol") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-dihydroxypropane") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxypropanol") AnnotationAssertion(Annotation( "ChEBI") "CH3CH(OH)CH2OH") AnnotationAssertion(Annotation( "ChEBI") "HOCH2CH(OH)CH3") AnnotationAssertion(Annotation( "ChEBI") "HOCH2CH(OH)Me") AnnotationAssertion(Annotation( "ChEBI") "MeCH(OH)CH2OH") AnnotationAssertion(Annotation( "ChEBI") "PPD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-propyleneglycol") AnnotationAssertion(Annotation( "ChemIDplus") "isopropylene glycol") AnnotationAssertion(Annotation( "ChEBI") "methyl glycol") AnnotationAssertion(Annotation( "ChemIDplus") "methylethyl glycol") AnnotationAssertion(Annotation( "ChemIDplus") "methylethylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "monopropylene glycol") AnnotationAssertion( "CHEBI:16997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propane-1,2-diol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-phenylalanine) AnnotationAssertion( "The D-enantiomer of phenylalanine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1") AnnotationAssertion( "COLNVLDHVKWLRT-MRVPVSSYSA-N") AnnotationAssertion( "165.18918") AnnotationAssertion( "165.07898") AnnotationAssertion( "N[C@H](Cc1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:13007") AnnotationAssertion( "CHEBI:21067") AnnotationAssertion( "CHEBI:42207") AnnotationAssertion( "CHEBI:4224") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2804068") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:673-06-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:673-06-3") AnnotationAssertion( "DrugBank:DB02556") AnnotationAssertion( "ECMDB:ECMDB20144") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83219") AnnotationAssertion( "KEGG:C02265") AnnotationAssertion( "MetaCyc:CPD-216") AnnotationAssertion( "PDBeChem:DPN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22382026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22397264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7114516") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2804068") AnnotationAssertion( "YMDB:YMDB00995") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-amino-3-phenylpropanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "D-PHENYLALANINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Phenylalanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-Phe") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-alpha-Amino-beta-phenylpropionic acid") AnnotationAssertion(Annotation( "PDBeChem") "DPN") AnnotationAssertion(Annotation( "ChemIDplus") "phenylalanine D-form") AnnotationAssertion( "CHEBI:16998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-phenylalanine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropate) AnnotationAssertion( "A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H9O3") AnnotationAssertion( "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1") AnnotationAssertion( "JACRWUWPXAESPB-UHFFFAOYSA-M") AnnotationAssertion( "165.16596") AnnotationAssertion( "165.05572") AnnotationAssertion( "OCC(C([O-])=O)c1ccccc1") AnnotationAssertion( "CHEBI:15268") AnnotationAssertion( "CHEBI:27156") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:529-64-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:552-63-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329096") AnnotationAssertion( "KEGG:C01456") AnnotationAssertion( "MetaCyc:TROPATE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "UniProt") "tropate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:17000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nirmatrelvir) AnnotationAssertion( "An azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl groups at positions 2S, 3, 6 and 6, respectively. It is the first orally administered inhibitor of SARS-CoV-2 main protease developed by Pfizer and used in combination with ritonavir for the treatment of COVID-19.") AnnotationAssertion( "0") AnnotationAssertion( "C23H32F3N5O4") AnnotationAssertion( "InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1") AnnotationAssertion( "LIENCHBZNNMNKG-OJFNHCPVSA-N") AnnotationAssertion( "499.535") AnnotationAssertion( "499.24064") AnnotationAssertion( "[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C") AnnotationAssertion( "CHEBI:192699") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2628280-40-8") AnnotationAssertion( "DrugBank:DB16691") AnnotationAssertion( "KEGG:D12244") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9232762") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9264725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34687004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35153195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35182772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35183067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35203821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35305258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35335157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35389231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35425393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35461811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35477935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35505633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35640480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35678736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35702394") AnnotationAssertion( "Wikipedia:Nirmatrelvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PF 07321332") AnnotationAssertion(Annotation( "ChemIDplus") "PF-07321332") AnnotationAssertion(Annotation( "ChEBI") "PF07321332") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nirmatrelvir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nirmatrelvirum") AnnotationAssertion( "CHEBI:170007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nirmatrelvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azabicyclohexane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azabicyclohexane derivative") AnnotationAssertion(Annotation( "ChEBI") "azabicyclohexane derivatives") AnnotationAssertion(Annotation( "ChEBI") "azabicyclohexanes") AnnotationAssertion( "CHEBI:170008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azabicyclohexane") SubClassOf( ) # Class: (riboflavin) AnnotationAssertion( "D-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N4O6") AnnotationAssertion( "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1") AnnotationAssertion( "AUNGANRZJHBGPY-SCRDCRAPSA-N") AnnotationAssertion( "376.369") AnnotationAssertion( "376.13828") AnnotationAssertion( "CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1") AnnotationAssertion( "CHEBI:15044") AnnotationAssertion( "CHEBI:27299") AnnotationAssertion( "CHEBI:45214") AnnotationAssertion( "CHEBI:529204") AnnotationAssertion( "CHEBI:8843") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:97831") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-88-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-88-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-88-5") AnnotationAssertion( "Chemspider:431981") AnnotationAssertion( "DrugBank:DB00140") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2834") AnnotationAssertion( "FooDB:FDB012160") AnnotationAssertion( "HMDB:HMDB0000244") AnnotationAssertion( "KEGG:C00255") AnnotationAssertion( "KEGG:D00050") AnnotationAssertion( "KNApSAcK:C00001552") AnnotationAssertion( "LINCS:LSM-4084") AnnotationAssertion( "MetaCyc:RIBOFLAVIN") AnnotationAssertion( "PDBeChem:RBF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10566553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11399071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11606856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12083520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12354259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12927541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14963913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16273338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16460756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16658098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:182198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18832377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19169240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19854891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2369885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23818044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24816110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25468971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25887755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2631092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29937405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3142982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33154451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33304888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33886098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33892358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34156642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3592624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3878498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4019261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6475825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6546833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6650303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7101408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7883462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8487103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8604671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8678471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8976642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9184778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9808225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9874201") AnnotationAssertion( "Patent:US2807611") AnnotationAssertion( "Patent:US2876169") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:97831") AnnotationAssertion( "Wikipedia:Riboflavin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol") AnnotationAssertion(Annotation( "ChEBI") "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol") AnnotationAssertion(Annotation( "ChemIDplus") "6,7-dimethyl-9-D-ribitylisoalloxazine") AnnotationAssertion(Annotation( "ChEBI") "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine") AnnotationAssertion(Annotation( "IUPAC") "7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4(3H,10H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7,8-dimethyl-10-ribitylisoalloxazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aqua-Flave") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Beflavin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Beflavine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Bisulase") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dermadram") AnnotationAssertion(Annotation( "ChEBI") "E101") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fiboflavin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Flavaxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Flavin Bb") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Flaxain") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hyflavin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin B2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "lactoflavin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riboflavin") AnnotationAssertion(Annotation( "DrugCentral") "riboflavin (vit B2)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riboflavina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riboflavine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riboflavinum") AnnotationAssertion(Annotation( "ChEBI") "vitamin B2") AnnotationAssertion(Annotation( "DrugBank") "vitamin G") AnnotationAssertion(Annotation( "ChemIDplus") "vitasan B2") AnnotationAssertion( "CHEBI:17015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "riboflavin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucomannan) AnnotationAssertion( "A heteroglycan consisting of beta-(1->4)-linked D-glucose (G) and D-mannose (M) in a proportion of 5:8. The basic polymeric repeating unit has the pattern: GGMMGMMMMMGGM, with branching through beta-(1->3)- and beta-(1->6)-glucosyl linkages. Acetate groups are present on C-6 every 9-19 units of the main chain.") AnnotationAssertion( "CHEBI:11105") AnnotationAssertion( "CHEBI:11106") AnnotationAssertion( "CHEBI:18834") AnnotationAssertion( "CHEBI:24263") AnnotationAssertion( "CHEBI:283") AnnotationAssertion( "CHEBI:5410") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76081-94-2") AnnotationAssertion( "KEGG:C01810") AnnotationAssertion( "KEGG:C02101") AnnotationAssertion( "KEGG:G11598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12356785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14983741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19108925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2840365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6096282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7872224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8365697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9742462") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11315759") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8188346") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucomannan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Glucomannan)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Glucomannan)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucomannoglycan") AnnotationAssertion( "CHEBI:17020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucomannan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (progesterone) AnnotationAssertion( "A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O2") AnnotationAssertion( "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1") AnnotationAssertion( "RJKFOVLPORLFTN-LEKSSAKUSA-N") AnnotationAssertion( "314.46170") AnnotationAssertion( "314.22458") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O") AnnotationAssertion( "CHEBI:14896") AnnotationAssertion( "CHEBI:18798") AnnotationAssertion( "CHEBI:26269") AnnotationAssertion( "CHEBI:439") AnnotationAssertion( "CHEBI:45786") AnnotationAssertion( "CHEBI:8453") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1915950") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-83-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-83-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-83-0") AnnotationAssertion( "DrugBank:DB00396") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2279") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:708590") AnnotationAssertion( "HMDB:HMDB0001830") AnnotationAssertion( "KEGG:C00410") AnnotationAssertion( "KEGG:D00066") AnnotationAssertion( "MetaCyc:PROGESTERONE") AnnotationAssertion( "PDBeChem:STR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506942") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1915950") AnnotationAssertion( "Wikipedia:Progesterone") AnnotationAssertion(Annotation( "PDBeChem") "PROGESTERONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Progesterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "UniProt") "progesterone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-4-Pregnene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Pregn-4-en-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Progesterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-progesterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Pregnene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Agolutin") AnnotationAssertion(Annotation( "ChEBI") "Akrolutin") AnnotationAssertion(Annotation( "ChemIDplus") "Crinone") AnnotationAssertion(Annotation( "ChEBI") "Delta(4)-pregnene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "Gelbkoerperhormon") AnnotationAssertion(Annotation( "ChEBI") "Progesteron") AnnotationAssertion(Annotation( "ChemIDplus") "corpus luteum hormone") AnnotationAssertion(Annotation( "ChemIDplus") "luteohormone") AnnotationAssertion( "CHEBI:17026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "progesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biphenyl-2-ol) AnnotationAssertion( "A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10O") AnnotationAssertion( "InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H") AnnotationAssertion( "LLEMOWNGBBNAJR-UHFFFAOYSA-N") AnnotationAssertion( "170.20720") AnnotationAssertion( "170.07316") AnnotationAssertion( "Oc1ccccc1-c1ccccc1") AnnotationAssertion( "CHEBI:1146") AnnotationAssertion( "CHEBI:11591") AnnotationAssertion( "CHEBI:19629") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-43-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-43-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-43-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4768") AnnotationAssertion( "HMDB:HMDB0032582") AnnotationAssertion( "KEGG:C02499") AnnotationAssertion( "KEGG:D08367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14753781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23156781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23665931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24525378") AnnotationAssertion( "PPDB:1340") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606907") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0269") AnnotationAssertion( "Wikipedia:Biphenyl-2-ol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1,1'-biphenyl]-2-ol") AnnotationAssertion(Annotation( "UniProt") "biphenyl-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Biphenylol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxybiphenyl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Phenylphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orthophenyl phenol") AnnotationAssertion(Annotation( "ChemIDplus") "o-diphenylol") AnnotationAssertion(Annotation( "ChemIDplus") "o-hydroxybiphenyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-hydroxydiphenyl") AnnotationAssertion(Annotation( "ChemIDplus") "o-phenylphenol") AnnotationAssertion( "CHEBI:17043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenyl-2-ol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dinitrogen oxide) AnnotationAssertion( "A nitrogen oxide consisting of linear unsymmetrical molecules with formula N2O. While it is the most used gaseous anaesthetic in the world, its major commercial use, due to its solubility under pressure in vegetable fats combined with its non-toxicity in low concentrations, is as an aerosol spray propellant and aerating agent for canisters of 'whipped' cream.") AnnotationAssertion( "0") AnnotationAssertion( "N2O") AnnotationAssertion( "InChI=1S/N2O/c1-2-3") AnnotationAssertion( "GQPLMRYTRLFLPF-UHFFFAOYSA-N") AnnotationAssertion( "44.01280") AnnotationAssertion( "44.00106") AnnotationAssertion( "[O-][N+]#N") AnnotationAssertion( "CHEBI:14661") AnnotationAssertion( "CHEBI:25568") AnnotationAssertion( "CHEBI:44250") AnnotationAssertion( "CHEBI:7598") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8137358") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10024-97-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10024-97-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10024-97-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4238") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2153410") AnnotationAssertion( "KEGG:C00887") AnnotationAssertion( "KEGG:D00102") AnnotationAssertion( "PDBeChem:N2O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11159233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11811748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15316643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15644008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16179535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17093360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18992971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19910265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21622873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23643142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7880215") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8137358") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0650") AnnotationAssertion( "Wikipedia:Nitrous_oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dinitrogen oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dinitrogen oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidodinitrogen(N--N)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dinitrogen monoxide") AnnotationAssertion(Annotation( "ChEBI") "Distickstoffmonoxid") AnnotationAssertion(Annotation( "ChEBI") "E942") AnnotationAssertion(Annotation( "ChEBI") "Lachgas") AnnotationAssertion(Annotation( "IUPAC") "N2O") AnnotationAssertion(Annotation( "IUPAC") "NNO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrous oxide") AnnotationAssertion(Annotation( "ChEBI") "R-744A") AnnotationAssertion(Annotation( "ChEBI") "Stickstoff(I)-oxid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "diazyne 1-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "factitious air") AnnotationAssertion(Annotation( "ChEBI") "gaz hilarant") AnnotationAssertion(Annotation( "ChemIDplus") "laughing gas") AnnotationAssertion(Annotation( "ChemIDplus") "nitrogen protoxide") AnnotationAssertion(Annotation( "ChEBI") "nitrogenium oxydulatum") AnnotationAssertion(Annotation( "UniProt") "nitrous oxide") AnnotationAssertion(Annotation( "ChEBI") "oxyde nitreux") AnnotationAssertion(Annotation( "ChemIDplus") "protoxyde d'azote") AnnotationAssertion( "CHEBI:17045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dinitrogen oxide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoride) AnnotationAssertion( "-1") AnnotationAssertion( "F") AnnotationAssertion( "InChI=1S/FH/h1H/p-1") AnnotationAssertion( "KRHYYFGTRYWZRS-UHFFFAOYSA-M") AnnotationAssertion( "18.99840") AnnotationAssertion( "18.99895") AnnotationAssertion( "[F-]") AnnotationAssertion( "CHEBI:14271") AnnotationAssertion( "CHEBI:49593") AnnotationAssertion( "CHEBI:5113") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16984-48-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:16984-48-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:14905") AnnotationAssertion( "KEGG:C00742") AnnotationAssertion( "PDBeChem:F") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluoride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoride") AnnotationAssertion(Annotation( "UniProt") "fluoride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoride(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "F(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "F-") AnnotationAssertion(Annotation( "PDBeChem") "FLUORIDE ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluoride ion") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Fluorine anion") AnnotationAssertion( "CHEBI:17051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-aspartic acid) AnnotationAssertion( "The L-enantiomer of aspartic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-REOHCLBHSA-N") AnnotationAssertion( "133.10270") AnnotationAssertion( "133.03751") AnnotationAssertion( "N[C@@H](CC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:21247") AnnotationAssertion( "CHEBI:40853") AnnotationAssertion( "CHEBI:40900") AnnotationAssertion( "CHEBI:40913") AnnotationAssertion( "CHEBI:40942") AnnotationAssertion( "CHEBI:6193") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-84-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-84-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-84-8") AnnotationAssertion( "DrugBank:DB00128") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1550") AnnotationAssertion( "ECMDB:ECMDB00191") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3333") AnnotationAssertion( "HMDB:HMDB0000191") AnnotationAssertion( "KEGG:C00049") AnnotationAssertion( "KEGG:D00013") AnnotationAssertion( "KNApSAcK:C00001342") AnnotationAssertion( "MetaCyc:L-ASPARTATE") AnnotationAssertion( "PDBeChem:ASP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11568288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21359215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723530") AnnotationAssertion( "YMDB:YMDB00896") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminobutanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Aspartic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-aspartic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-aminobutanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-aminosuccinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminosuccinic acid") AnnotationAssertion(Annotation( "PDBeChem") "ASPARTIC ACID") AnnotationAssertion(Annotation( "ChEBI") "Asp") AnnotationAssertion(Annotation( "ChEBI") "D") AnnotationAssertion(Annotation( "ChEBI") "L-Asparaginsaeure") AnnotationAssertion( "CHEBI:17053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-aspartic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamine) AnnotationAssertion( "The D-enantiomer of glutamine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-GSVOUGTGSA-N") AnnotationAssertion( "146.146") AnnotationAssertion( "146.06914") AnnotationAssertion( "O=C(O)[C@H](N)CCC(=O)N") AnnotationAssertion( "CHEBI:12980") AnnotationAssertion( "CHEBI:21024") AnnotationAssertion( "CHEBI:4184") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723796") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5959-95-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5959-95-5") AnnotationAssertion( "DrugBank:DB02174") AnnotationAssertion( "ECMDB:ECMDB03423") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1318700") AnnotationAssertion( "HMDB:HMDB0003423") AnnotationAssertion( "KEGG:C00819") AnnotationAssertion( "MetaCyc:GLUTAMIDE") AnnotationAssertion( "PDBeChem:DGN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21048866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21182880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22291598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3697715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7197365") AnnotationAssertion( "Patent:WO2011109119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723796") AnnotationAssertion( "YMDB:YMDB00990") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glutamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,5-diamino-5-oxopentanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-amino-4-carbamoylbutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2,5-diamino-5-oxopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminoglutaramic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Glutamin") AnnotationAssertion(Annotation( "ChEBI") "D-Glutaminsaeure-5-amid") AnnotationAssertion(Annotation( "PDBeChem") "DGN") AnnotationAssertion( "CHEBI:17061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary aliphatic amine) AnnotationAssertion( "0") AnnotationAssertion( "CH4NR") AnnotationAssertion( "30.04920") AnnotationAssertion( "30.03437") AnnotationAssertion( "NC[*]") AnnotationAssertion( "CHEBI:13431") AnnotationAssertion( "CHEBI:8749") AnnotationAssertion( "KEGG:C00375") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "RCH2NH2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RCH2NH2") AnnotationAssertion(Annotation( "ChEBI") "primary aliphatic amines") AnnotationAssertion( "CHEBI:17062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary aliphatic amine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (streptomycin) AnnotationAssertion( "A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class") AnnotationAssertion( "0") AnnotationAssertion( "C21H39N7O12") AnnotationAssertion( "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1") AnnotationAssertion( "UCSJYZPVAKXKNQ-HZYVHMACSA-N") AnnotationAssertion( "581.57434") AnnotationAssertion( "581.26567") AnnotationAssertion( "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N") AnnotationAssertion( "CHEBI:15119") AnnotationAssertion( "CHEBI:26784") AnnotationAssertion( "CHEBI:45745") AnnotationAssertion( "CHEBI:9284") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:74498") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-92-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-92-1") AnnotationAssertion( "DrugBank:DB01082") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2481") AnnotationAssertion( "HMDB:HMDB0015214") AnnotationAssertion( "KEGG:C00413") AnnotationAssertion( "KEGG:D08531") AnnotationAssertion( "MetaCyc:STREPTOMYCIN") AnnotationAssertion( "PDBeChem:SRY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11228320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11905029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12118520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13030054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13116094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13136149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13596285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13691614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13985260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13990247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14623118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14828344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14852338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14939639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15081082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15137533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15207172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15686853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15736038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16904706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17105735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17238915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17429930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18173084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18916143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19052412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19335957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21350946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21362244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21593257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21937264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22101040") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:streptomycin") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:74498") AnnotationAssertion( "Wikipedia:Streptomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine") AnnotationAssertion(Annotation( "PDBeChem") "STREPTOMYCIN") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Kantrex") AnnotationAssertion(Annotation( "KEGG_DRUG") "SM") AnnotationAssertion(Annotation( "IUPAC") "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}") AnnotationAssertion(Annotation( "ChEBI") "streomycin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "streptomycin") AnnotationAssertion( "CHEBI:17076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketone) AnnotationAssertion( "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H).") AnnotationAssertion( "0") AnnotationAssertion( "COR2") AnnotationAssertion( "28.010") AnnotationAssertion( "27.99491") AnnotationAssertion( "[*]C([*])=O") AnnotationAssertion( "CHEBI:13427") AnnotationAssertion( "CHEBI:13646") AnnotationAssertion( "CHEBI:24974") AnnotationAssertion( "CHEBI:6127") AnnotationAssertion( "CHEBI:8742") AnnotationAssertion( "KEGG:C01450") AnnotationAssertion( "Wikipedia:Ketone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ketone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ketones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Keton") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "R-CO-R'") AnnotationAssertion(Annotation( "UniProt") "a ketone") AnnotationAssertion(Annotation( "ChEBI") "cetone") AnnotationAssertion(Annotation( "ChEBI") "ketones") AnnotationAssertion( "CHEBI:17087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketone") SubClassOf( ) # Class: (glycoprotein) AnnotationAssertion( "A compound in which a carbohydrate component is covalently bound to a protein component.") AnnotationAssertion( "CHEBI:14349") AnnotationAssertion( "CHEBI:5481") AnnotationAssertion( "CHEBI:5493") AnnotationAssertion( "KEGG:C00326") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycoprotein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycoproteins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Glykoprotein") AnnotationAssertion(Annotation( "ChEBI") "Glykoproteine") AnnotationAssertion(Annotation( "UniProt") "a glycoprotein") AnnotationAssertion(Annotation( "ChEBI") "glicoproteina") AnnotationAssertion(Annotation( "ChEBI") "glicoproteinas") AnnotationAssertion(Annotation( "ChEBI") "glycoproteine") AnnotationAssertion(Annotation( "ChEBI") "glycoproteines") AnnotationAssertion( "CHEBI:17089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycoprotein") SubClassOf( ) SubClassOf( ) # Class: (biphenyl) AnnotationAssertion( "A benzenoid aromatic compound that consists of two benzene rings connected by a single covalent bond. Biphenyl occurs naturally in coal tar, crude oil, and natural gas. Formerly used as a fungicide for citrus crops.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10") AnnotationAssertion( "InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H") AnnotationAssertion( "ZUOUZKKEUPVFJK-UHFFFAOYSA-N") AnnotationAssertion( "154.20780") AnnotationAssertion( "154.07825") AnnotationAssertion( "c1ccc(cc1)-c1ccccc1") AnnotationAssertion( "CHEBI:13909") AnnotationAssertion( "CHEBI:22887") AnnotationAssertion( "CHEBI:3113") AnnotationAssertion( "CHEBI:41238") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1634058") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-52-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:92-52-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:92-52-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3808") AnnotationAssertion( "HMDB:HMDB0034437") AnnotationAssertion( "KEGG:C06588") AnnotationAssertion( "MetaCyc:BIPHENYL") AnnotationAssertion( "PDBeChem:BNL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21337247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21575716") AnnotationAssertion( "PPDB:82") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:biphenyl") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1634058") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0371") AnnotationAssertion( "Wikipedia:Biphenyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-biphenyl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Biphenyl") AnnotationAssertion(Annotation( "UniProt") "biphenyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,1'-Biphenyl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,1'-Diphenyl") AnnotationAssertion(Annotation( "ChEBI") "E230") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylbenzene") AnnotationAssertion( "CHEBI:17097") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenyl") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphoramide) AnnotationAssertion( "A compound in which one or more of the OH groups of phosphoric acid have been replaced with an amino or substituted amino group. The term is commonly confined to the phosphoric triamides, P(=O)(NR2)3, since replacement of one or two OH groups produces phosphoramidic acids: P(=O)(OH)(NR2)2 , P(=O)(OH)2(NR2).") AnnotationAssertion( "CHEBI:14827") AnnotationAssertion( "CHEBI:26076") AnnotationAssertion( "CHEBI:8162") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphamide") AnnotationAssertion(Annotation( "ChEBI") "phosphamides") AnnotationAssertion(Annotation( "ChEBI") "phosphoramides") AnnotationAssertion( "CHEBI:17102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoramide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythritol) AnnotationAssertion( "The meso-diastereomer of butane-1,2,3,4-tetrol.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O4") AnnotationAssertion( "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+") AnnotationAssertion( "UNXHWFMMPAWVPI-ZXZARUISSA-N") AnnotationAssertion( "122.11980") AnnotationAssertion( "122.05791") AnnotationAssertion( "OC[C@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:14215") AnnotationAssertion( "CHEBI:23946") AnnotationAssertion( "CHEBI:372804") AnnotationAssertion( "CHEBI:44263") AnnotationAssertion( "CHEBI:4840") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1719753") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149-32-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:149-32-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:149-32-6") AnnotationAssertion( "DrugBank:DB04481") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82499") AnnotationAssertion( "HMDB:HMDB0002994") AnnotationAssertion( "KEGG:C00503") AnnotationAssertion( "KNApSAcK:C00001161") AnnotationAssertion( "MetaCyc:ERYTHRITOL") AnnotationAssertion( "PDBeChem:MRY") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9193570") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12639570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:163226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18369603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19632091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19804861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23421980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23890177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35289142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35364613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35575772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36276829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36354105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36478868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36547619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36615861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36849732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9862657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1735878") AnnotationAssertion( "Wikipedia:Erythritol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythritol") AnnotationAssertion(Annotation( "UniProt") "erythritol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "meso-erythritol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R,3S)-butane-1,2,3,4-tetrol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Erythrit") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythrite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythrol") AnnotationAssertion(Annotation( "ChEBI") "L-erythritol") AnnotationAssertion(Annotation( "PDBeChem") "MESO-ERYTHRITOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phycite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phycitol") AnnotationAssertion(Annotation( "IUPAC") "erythro-tetritol") AnnotationAssertion(Annotation( "ChemIDplus") "mesoerythritol") AnnotationAssertion( "CHEBI:17113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythritol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-serine) AnnotationAssertion( "The L-enantiomer of serine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-REOHCLBHSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "N[C@@H](CO)C(O)=O") AnnotationAssertion( "CHEBI:13167") AnnotationAssertion( "CHEBI:21387") AnnotationAssertion( "CHEBI:45440") AnnotationAssertion( "CHEBI:45451") AnnotationAssertion( "CHEBI:45590") AnnotationAssertion( "CHEBI:45597") AnnotationAssertion( "CHEBI:45677") AnnotationAssertion( "CHEBI:6301") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721404") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-45-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-45-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-45-1") AnnotationAssertion( "DrugBank:DB00133") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4127") AnnotationAssertion( "ECMDB:ECMDB00187") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2570") AnnotationAssertion( "HMDB:HMDB0000187") AnnotationAssertion( "KEGG:C00065") AnnotationAssertion( "KEGG:D00016") AnnotationAssertion( "KNApSAcK:C00001393") AnnotationAssertion( "MetaCyc:SER") AnnotationAssertion( "PDBeChem:SER") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19062365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22265470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22393170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22547037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22566084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22566694") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721404") AnnotationAssertion( "Wikipedia:L-serine") AnnotationAssertion( "YMDB:YMDB00112") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Serine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-serine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-hydroxypropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(-)-serine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2-amino-3-hydroxypropanoic acid") AnnotationAssertion(Annotation( "HMDB") "(S)-alpha-Amino-beta-hydroxypropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-serine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(-)-serine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2-Amino-3-hydroxypropionic acid") AnnotationAssertion(Annotation( "HMDB") "L-3-Hydroxy-2-aminopropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-3-Hydroxy-alanine") AnnotationAssertion(Annotation( "DrugBank") "L-Ser") AnnotationAssertion(Annotation( "ChEBI") "L-Serin") AnnotationAssertion(Annotation( "ChEBI") "S") AnnotationAssertion(Annotation( "PDBeChem") "SERINE") AnnotationAssertion(Annotation( "ChEBI") "Ser") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Serine") AnnotationAssertion(Annotation( "HMDB") "beta-Hydroxy-L-alanine") AnnotationAssertion(Annotation( "HMDB") "beta-Hydroxyalanine") AnnotationAssertion( "CHEBI:17115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-serine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexanoate) AnnotationAssertion( "A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid).") AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O2") AnnotationAssertion( "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1") AnnotationAssertion( "FUZZWVXGSFPDMH-UHFFFAOYSA-M") AnnotationAssertion( "115.15034") AnnotationAssertion( "115.07645") AnnotationAssertion( "CCCCCC([O-])=O") AnnotationAssertion( "CHEBI:14398") AnnotationAssertion( "CHEBI:24569") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3601453") AnnotationAssertion(Annotation( "Beilstein") "CAS:151-33-7") AnnotationAssertion( "ECMDB:ECMDB21229") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326340") AnnotationAssertion( "KEGG:C01585") AnnotationAssertion( "MetaCyc:HEXANOATE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanoate") AnnotationAssertion(Annotation( "UniProt") "hexanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-hexanoate") AnnotationAssertion(Annotation( "ChEBI") "1-pentacarboxylate") AnnotationAssertion(Annotation( "ChEBI") "1-pentanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]4-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "butylacetate") AnnotationAssertion(Annotation( "ChEBI") "caproate") AnnotationAssertion(Annotation( "ChEBI") "capronate") AnnotationAssertion(Annotation( "ChEBI") "hexoate") AnnotationAssertion(Annotation( "ChEBI") "hexylate") AnnotationAssertion(Annotation( "ChEBI") "n-caproate") AnnotationAssertion(Annotation( "ChEBI") "n-hexanoate") AnnotationAssertion(Annotation( "ChEBI") "n-hexoate") AnnotationAssertion(Annotation( "ChEBI") "n-hexylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nPnCO2 anion") AnnotationAssertion(Annotation( "ChEBI") "pentanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "pentylformate") AnnotationAssertion( "CHEBI:17120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carnitine) AnnotationAssertion( "An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3") AnnotationAssertion( "PHIQHXFUZVPYII-UHFFFAOYSA-N") AnnotationAssertion( "161.19894") AnnotationAssertion( "161.10519") AnnotationAssertion( "C[N+](C)(C)CC(O)CC([O-])=O") AnnotationAssertion( "CHEBI:11817") AnnotationAssertion( "CHEBI:13947") AnnotationAssertion( "CHEBI:20047") AnnotationAssertion( "CHEBI:23038") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1866665") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:461-06-3") AnnotationAssertion( "DrugBank:DB02648") AnnotationAssertion( "KEGG:C00487") AnnotationAssertion( "MetaCyc:DL-CARNITINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23868375") AnnotationAssertion( "Patent:US4255449") AnnotationAssertion( "Patent:US4315944") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1866665") AnnotationAssertion( "Wikipedia:Carnitine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-4-(trimethylammonio)butanoate") AnnotationAssertion(Annotation( "UniProt") "carnitine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "MetaCyc") "D,L-carnitine") AnnotationAssertion( "CHEBI:17126") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adipate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H8O4") AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2") AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-L") AnnotationAssertion( "144.12532") AnnotationAssertion( "144.04336") AnnotationAssertion( "[O-]C(=O)CCCCC([O-])=O") AnnotationAssertion( "CHEBI:13744") AnnotationAssertion( "CHEBI:22264") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904826") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:764-65-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:764-65-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326743") AnnotationAssertion( "MetaCyc:ADIPATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904826") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0123") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "O2C(CH2)4CO2 dianion") AnnotationAssertion(Annotation( "ChemIDplus") "adipate dianion") AnnotationAssertion(Annotation( "ChEBI") "hexan-1,6-dicarboxylate") AnnotationAssertion(Annotation( "UniProt") "hexanedioate") AnnotationAssertion(Annotation( "ChemIDplus") "hexanedioic acid, ion(2-)") AnnotationAssertion( "CHEBI:17128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adipate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain fatty alcohol) AnnotationAssertion( "A fatty alcohol with a chain length ranging from C13 to C22.") AnnotationAssertion( "0") AnnotationAssertion( "HOR") AnnotationAssertion( "17.00730") AnnotationAssertion( "17.00274") AnnotationAssertion( "O[*]") AnnotationAssertion( "CHEBI:14527") AnnotationAssertion( "CHEBI:6524") AnnotationAssertion( "CHEBI:73312") AnnotationAssertion( "KEGG:C00339") AnnotationAssertion( "MetaCyc:Long-chain-alcohols") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19155068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22436224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22444994") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Long-chain alcohol") AnnotationAssertion(Annotation( "UniProt") "a long chain fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "long chain fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "long chain fatty alcohols") AnnotationAssertion(Annotation( "ChEBI") "long-chain alcohols") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty alcohols") AnnotationAssertion( "CHEBI:17135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain fatty alcohol") SubClassOf( ) # Class: (hydrogensulfite) AnnotationAssertion( "-1") AnnotationAssertion( "HO3S") AnnotationAssertion( "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1") AnnotationAssertion( "LSNNMFCWUKXFEE-UHFFFAOYSA-M") AnnotationAssertion( "81.07214") AnnotationAssertion( "80.96519") AnnotationAssertion( "OS([O-])=O") AnnotationAssertion( "CHEBI:13367") AnnotationAssertion( "CHEBI:5598") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15181-46-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15181-46-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1455") AnnotationAssertion( "KEGG:C11481") AnnotationAssertion( "PDBeChem:SO3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(trioxidosulfate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogensulfite(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentrioxosulfate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentrioxosulfate(IV)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidosulfate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monohydrogentrioxosulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bisulfite") AnnotationAssertion(Annotation( "IUPAC") "HSO3(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HSO3-") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen sulfite") AnnotationAssertion(Annotation( "IUPAC") "[SO2(OH)](-)") AnnotationAssertion(Annotation( "ChemIDplus") "bisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "bisulphite") AnnotationAssertion(Annotation( "ChemIDplus") "hydrogen sulfite(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "hydrosulfite anion") AnnotationAssertion( "CHEBI:17137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogensulfite") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteamine) AnnotationAssertion( "An amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7NS") AnnotationAssertion( "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2") AnnotationAssertion( "UFULAYFCSOUIOV-UHFFFAOYSA-N") AnnotationAssertion( "77.150") AnnotationAssertion( "77.02992") AnnotationAssertion( "NCCS") AnnotationAssertion( "CHEBI:14060") AnnotationAssertion( "CHEBI:15235") AnnotationAssertion( "CHEBI:23506") AnnotationAssertion( "CHEBI:4049") AnnotationAssertion( "CHEBI:41923") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635649") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-23-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-23-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-23-1") AnnotationAssertion( "Chemspider:5834") AnnotationAssertion( "DrugBank:DB00847") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:768") AnnotationAssertion( "FooDB:FDB023091") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25385") AnnotationAssertion( "HMDB:HMDB0002991") AnnotationAssertion( "KEGG:C01678") AnnotationAssertion( "KEGG:D03634") AnnotationAssertion( "MetaCyc:CPD-239") AnnotationAssertion( "PDBeChem:DHL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11341102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1603809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17581819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22642810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26043233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26322858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635649") AnnotationAssertion( "Wikipedia:Cysteamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoethanethiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cysteamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-amino-2-mercaptoethane") AnnotationAssertion(Annotation( "PDBeChem") "2-AMINO-ETHANETHIOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminoethanethiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-amino-1-ethanethiol") AnnotationAssertion(Annotation( "ChEBI") "2-aminoethanethiol") AnnotationAssertion(Annotation( "HMDB") "2-aminoethyl mercaptan") AnnotationAssertion(Annotation( "ChEBI") "2-aminoethylthiol") AnnotationAssertion(Annotation( "HMDB") "2-mercaptoethanamine") AnnotationAssertion(Annotation( "DrugCentral") "2-mercaptoethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "MEA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thioethanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Aminoethanethiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-MEA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Mercaptoethylamine") AnnotationAssertion(Annotation( "ChEBI") "beta-aminoethanethiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminoethylthiol") AnnotationAssertion(Annotation( "ChEBI") "beta-mercaptoethylamine") AnnotationAssertion(Annotation( "HMDB") "cysteinamine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mercaptamina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mercaptamine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mercaptaminum") AnnotationAssertion(Annotation( "DrugCentral") "mercaptoethylamine") AnnotationAssertion( "CHEBI:17141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xylitol) AnnotationAssertion( "A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12O5") AnnotationAssertion( "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+") AnnotationAssertion( "HEBKCHPVOIAQTA-SCDXWVJYSA-N") AnnotationAssertion( "152.14580") AnnotationAssertion( "152.06847") AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:10078") AnnotationAssertion( "CHEBI:15328") AnnotationAssertion( "CHEBI:253147") AnnotationAssertion( "CHEBI:27339") AnnotationAssertion( "CHEBI:46522") AnnotationAssertion( "CHEBI:60939") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1720523") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-99-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-99-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:87-99-0") AnnotationAssertion( "DrugBank:DB01904") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4604") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82893") AnnotationAssertion( "HMDB:HMDB0002917") AnnotationAssertion( "KEGG:C00379") AnnotationAssertion( "KEGG:D00061") AnnotationAssertion( "MetaCyc:XYLITOL") AnnotationAssertion( "PDBeChem:XYL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11154411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11163479") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12061879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15377394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16708791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17216457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17216458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18316079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20030329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22791282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23247825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23287496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23338824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23589387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23597921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23615861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23796483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23916161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23957303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24012734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720523") AnnotationAssertion( "Wikipedia:Xylitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3r,4S)-pentane-1,2,3,4,5-pentol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xylitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "meso-xylitol") AnnotationAssertion(Annotation( "UniProt") "xylitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol") AnnotationAssertion(Annotation( "PDBeChem") "D-XYLITOL") AnnotationAssertion(Annotation( "ChEBI") "L-xylitol") AnnotationAssertion(Annotation( "ChEBI") "Xylit") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "xylite") AnnotationAssertion( "CHEBI:17151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xylitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nicotinamide) AnnotationAssertion( "A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6N2O") AnnotationAssertion( "InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)") AnnotationAssertion( "DFPAKSUCGFBDDF-UHFFFAOYSA-N") AnnotationAssertion( "122.12472") AnnotationAssertion( "122.04801") AnnotationAssertion( "NC(=O)c1cccnc1") AnnotationAssertion( "CHEBI:14645") AnnotationAssertion( "CHEBI:25521") AnnotationAssertion( "CHEBI:44258") AnnotationAssertion( "CHEBI:7556") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:383619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-92-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98-92-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-92-0") AnnotationAssertion( "DrugBank:DB02701") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1906") AnnotationAssertion( "FooDB:FDB012485") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3336") AnnotationAssertion( "HMDB:HMDB0001406") AnnotationAssertion( "KEGG:C00153") AnnotationAssertion( "KEGG:D00036") AnnotationAssertion( "KNApSAcK:C00000209") AnnotationAssertion( "LINCS:LSM-5428") AnnotationAssertion( "MetaCyc:NIACINAMIDE") AnnotationAssertion( "PDBeChem:NCA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10884473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11355130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11814060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12014919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12487919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12519385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12709297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12782109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12890690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14729974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14757966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14871431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15497767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15563975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15780941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15807725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15834926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15995937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16029679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16209160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16596767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16766489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16871361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17021258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17129213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18234191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18316796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18368629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18373238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18389009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18514428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18930755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18987186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19539713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19544437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2026685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21503886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21891976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21918528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21926578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22067079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22160932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22207684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22232263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22281243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22359146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22361740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22407380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22456321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22536229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22543086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22626821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22699421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22709272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23028781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23043891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23047329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24027187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24077178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24559077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24635573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25504347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25561219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31710686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32249824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33196157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33471934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8620561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8767167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9518388") AnnotationAssertion( "Patent:US2904552") AnnotationAssertion( "Patent:US2993051") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:383619") AnnotationAssertion( "Wikipedia:Nicotinamide") AnnotationAssertion(Annotation( "UniProt") "nicotinamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-carbamoylpyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-pyridinecarboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Niacinamide") AnnotationAssertion(Annotation( "ChEBI") "Nicotinamid") AnnotationAssertion(Annotation( "ChEBI") "Nicotinsaeureamid") AnnotationAssertion(Annotation( "ChemIDplus") "Nikotinamid") AnnotationAssertion(Annotation( "ChEBI") "Nikotinsaeureamid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin PP") AnnotationAssertion(Annotation( "ChemIDplus") "beta-pyridinecarboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-pyridinecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "m-(aminocarbonyl)pyridine") AnnotationAssertion(Annotation( "ChEBI") "niacin") AnnotationAssertion(Annotation( "ChemIDplus") "niamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicotinamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicotinamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicotinamidum") AnnotationAssertion(Annotation( "ChemIDplus") "nicotine acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "nicotine amide") AnnotationAssertion(Annotation( "ChemIDplus") "nicotinic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "nicotinic amide") AnnotationAssertion(Annotation( "ChemIDplus") "nicotylamide") AnnotationAssertion(Annotation( "ChemIDplus") "pyridine-3-carboxylic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin B3") AnnotationAssertion( "CHEBI:17154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antiamoebic agent) AnnotationAssertion( "An antiparasitic agent which is effective against amoeba, a genus of single-celled amoeboids in the family Amoebidae.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amebicide") AnnotationAssertion(Annotation( "ChEBI") "amebicides") AnnotationAssertion(Annotation( "ChEBI") "amoebicide") AnnotationAssertion(Annotation( "ChEBI") "amoebicides") AnnotationAssertion(Annotation( "ChEBI") "anti-amoebic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-amoebic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-amoebic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-amoebic drugs") AnnotationAssertion(Annotation( "ChEBI") "antiamoebic") AnnotationAssertion(Annotation( "ChEBI") "antiamoebic agents") AnnotationAssertion(Annotation( "ChEBI") "antiamoebic drug") AnnotationAssertion(Annotation( "ChEBI") "antiamoebic drugs") AnnotationAssertion(Annotation( "ChEBI") "antiamoebics") AnnotationAssertion( "CHEBI:171664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiamoebic agent") SubClassOf( ) # Class: (benzaldehyde) AnnotationAssertion( "An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O") AnnotationAssertion( "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H") AnnotationAssertion( "HUMNYLRZRPPJDN-UHFFFAOYSA-N") AnnotationAssertion( "106.12190") AnnotationAssertion( "106.04186") AnnotationAssertion( "O=Cc1ccccc1") AnnotationAssertion( "CHEBI:13875") AnnotationAssertion( "CHEBI:22697") AnnotationAssertion( "CHEBI:3019") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-52-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-52-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-52-7") AnnotationAssertion( "HMDB:HMDB0006115") AnnotationAssertion( "KEGG:C00193") AnnotationAssertion( "KEGG:C00261") AnnotationAssertion( "KEGG:D02314") AnnotationAssertion( "MetaCyc:BENZALDEHYDE") AnnotationAssertion( "PDBeChem:HBX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11943806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12692643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12738275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12746108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1388821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15087594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15658857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16248550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16508147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16557466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18348134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20733068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20878540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21035797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21538605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21773601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21828928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23263855") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471223") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0279") AnnotationAssertion( "Wikipedia:Benzaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzaldehyde") AnnotationAssertion(Annotation( "UniProt") "benzaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Artificial almond oil") AnnotationAssertion(Annotation( "HMDB") "Benzanoaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Benzene carbaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Benzene carboxaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenecarbonal") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenecarboxaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenemethylal") AnnotationAssertion(Annotation( "HMDB") "Benzoic acid aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoic aldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzoic aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Benzylaldehyde") AnnotationAssertion(Annotation( "HMDB") "Ethereal oil of bitter almonds") AnnotationAssertion(Annotation( "HMDB") "Phenylformaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylmethanal") AnnotationAssertion(Annotation( "ChemIDplus") "Synthetic oil of bitter almond") AnnotationAssertion( "CHEBI:17169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzaldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain fatty aldehyde) AnnotationAssertion( "A fatty aldehyde that has a chain length ranging from C13 to C22.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") AnnotationAssertion( "29.018") AnnotationAssertion( "29.00274") AnnotationAssertion( "[*]C=O") AnnotationAssertion( "CHEBI:13651") AnnotationAssertion( "CHEBI:14528") AnnotationAssertion( "CHEBI:25074") AnnotationAssertion( "CHEBI:6525") AnnotationAssertion( "KEGG:C00609") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a long-chain fatty aldehyde") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty aldehydes") AnnotationAssertion( "CHEBI:17176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain fatty aldehyde") SubClassOf( ) # Class: (nucleoside 5'-monophosphate) AnnotationAssertion( "0") AnnotationAssertion( "C5H10O7PR") AnnotationAssertion( "213.103") AnnotationAssertion( "213.01641") AnnotationAssertion( "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O") AnnotationAssertion( "CHEBI:14676") AnnotationAssertion( "CHEBI:25607") AnnotationAssertion( "CHEBI:7439") AnnotationAssertion( "CHEBI:7653") AnnotationAssertion( "CHEBI:7654") AnnotationAssertion( "KEGG:C01329") AnnotationAssertion( "KEGG:C02520") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NMP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside phosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphates") AnnotationAssertion( "CHEBI:17188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-monophosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-asparagine) AnnotationAssertion( "An optically active form of asparagine having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-REOHCLBHSA-N") AnnotationAssertion( "132.11800") AnnotationAssertion( "132.05349") AnnotationAssertion( "N[C@@H](CC(N)=O)C(O)=O") AnnotationAssertion( "CHEBI:13083") AnnotationAssertion( "CHEBI:21242") AnnotationAssertion( "CHEBI:40902") AnnotationAssertion( "CHEBI:6191") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723527") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-47-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70-47-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-47-3") AnnotationAssertion( "DrugBank:DB00174") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4126") AnnotationAssertion( "ECMDB:ECMDB00168") AnnotationAssertion( "FooDB:FDB000787") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3334") AnnotationAssertion( "HMDB:HMDB0000168") AnnotationAssertion( "KEGG:C00152") AnnotationAssertion( "KNApSAcK:C00001341") AnnotationAssertion( "MetaCyc:ASN") AnnotationAssertion( "PDBeChem:ASN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12142634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15907185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16190636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16368161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16668324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17497286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21800258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21854356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22513289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723527") AnnotationAssertion( "Wikipedia:Asparagine") AnnotationAssertion( "YMDB:YMDB00226") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Asparagine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-asparagine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,4-diamino-4-oxobutanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-3-carbamoylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-amino-3-carbamoylpropanoic acid") AnnotationAssertion(Annotation( "DrugBank") "(S)-Asparagine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminosuccinamic acid") AnnotationAssertion(Annotation( "PDBeChem") "ASPARAGINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Asn") AnnotationAssertion(Annotation( "DrugBank") "Aspartamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-2-aminosuccinamic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Asparagin") AnnotationAssertion(Annotation( "ChEBI") "L-aspartic acid beta-amide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-aminosuccinamic acid") AnnotationAssertion( "CHEBI:17196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-asparagine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycylglycine) AnnotationAssertion( "A dipeptide formed from glycine residues.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)") AnnotationAssertion( "YMAWOPBAYDPSLA-UHFFFAOYSA-N") AnnotationAssertion( "132.11800") AnnotationAssertion( "132.05349") AnnotationAssertion( "NCC(=O)NCC(O)=O") AnnotationAssertion( "CHEBI:14364") AnnotationAssertion( "CHEBI:24413") AnnotationAssertion( "CHEBI:5504") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1765223") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:556-50-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:556-50-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:556-50-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82735") AnnotationAssertion( "HMDB:HMDB0011733") AnnotationAssertion( "KEGG:C02037") AnnotationAssertion( "MetaCyc:GLYCYLGLYCINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15283580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:872518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1765223") AnnotationAssertion( "Wikipedia:Glycylglycine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycylglycine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(aminoacetamido)acetic acid") AnnotationAssertion(Annotation( "JCBN") "Gly-Gly") AnnotationAssertion(Annotation( "ChemIDplus") "Gly2") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-glycylglycine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[(aminoacetyl)amino]acetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glycine dipeptide") AnnotationAssertion( "CHEBI:17201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycylglycine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (IMP) AnnotationAssertion( "A purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13N4O8P") AnnotationAssertion( "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "GRSZFWQUAKGDAV-KQYNXXCUSA-N") AnnotationAssertion( "348.20600") AnnotationAssertion( "348.04710") AnnotationAssertion( "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O") AnnotationAssertion( "CHEBI:12057") AnnotationAssertion( "CHEBI:12063") AnnotationAssertion( "CHEBI:13372") AnnotationAssertion( "CHEBI:13373") AnnotationAssertion( "CHEBI:14457") AnnotationAssertion( "CHEBI:19271") AnnotationAssertion( "CHEBI:43418") AnnotationAssertion( "CHEBI:43475") AnnotationAssertion( "CHEBI:43524") AnnotationAssertion( "CHEBI:43563") AnnotationAssertion( "CHEBI:43611") AnnotationAssertion( "CHEBI:47501") AnnotationAssertion( "CHEBI:5849") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:630517") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:131-99-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:131-99-7") AnnotationAssertion( "DrugBank:DB04566") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:528845") AnnotationAssertion( "HMDB:HMDB0000175") AnnotationAssertion( "KEGG:C00130") AnnotationAssertion( "KNApSAcK:C00007224") AnnotationAssertion( "MetaCyc:IMP") AnnotationAssertion( "PDBeChem:IMP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7877593") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:630517") AnnotationAssertion( "Wikipedia:Inosinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-inosinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "IMP") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2'-inosine-5'-monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-IMP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Inosinate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Inosine monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Inosinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Inosine 5'-monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Inosine 5'-phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Inosine monophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Inosinic acid") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthosine 5'-monophosphate") AnnotationAssertion(Annotation( "PDBeChem") "inosinic acid") AnnotationAssertion(Annotation( "MetaCyc") "ribosylhypoxanthine monophosphate") AnnotationAssertion( "CHEBI:17202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "IMP") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-proline) AnnotationAssertion( "Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-BYPYZUCNSA-N") AnnotationAssertion( "115.13050") AnnotationAssertion( "115.06333") AnnotationAssertion( "OC(=O)[C@@H]1CCCN1") AnnotationAssertion( "CHEBI:13154") AnnotationAssertion( "CHEBI:184637") AnnotationAssertion( "CHEBI:21373") AnnotationAssertion( "CHEBI:42067") AnnotationAssertion( "CHEBI:45040") AnnotationAssertion( "CHEBI:45100") AnnotationAssertion( "CHEBI:45159") AnnotationAssertion( "CHEBI:6286") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80810") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-85-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147-85-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:147-85-3") AnnotationAssertion( "DrugBank:DB00172") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4125") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50152") AnnotationAssertion( "HMDB:HMDB0000162") AnnotationAssertion( "KEGG:C00148") AnnotationAssertion( "KEGG:D00035") AnnotationAssertion( "KNApSAcK:C00001388") AnnotationAssertion( "MetaCyc:PRO") AnnotationAssertion( "PDBeChem:PRO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11076505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12770004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14975886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15576824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15838615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15894682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15973048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16190672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16501220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16656443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16657874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16668324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17127472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17608428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18551589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18802692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18973300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19215998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19580280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19656302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19688381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19811425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22139509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22201772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22482728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22491679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80810") AnnotationAssertion( "Wikipedia:L-proline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Proline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(-)-(S)-proline") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-2-pyrrolidinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-proline") AnnotationAssertion(Annotation( "IUPAC") "(2S)-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "(S)-2-carboxypyrrolidine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-pyrrolidinecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Pyrrolidinecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(-)-proline") AnnotationAssertion(Annotation( "ChEBI") "L-Prolin") AnnotationAssertion(Annotation( "ChemIDplus") "L-alpha-pyrrolidinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "P") AnnotationAssertion(Annotation( "PDBeChem") "PROLINE") AnnotationAssertion(Annotation( "ChemIDplus") "prolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proline") AnnotationAssertion(Annotation( "ChemIDplus") "prolinum") AnnotationAssertion( "CHEBI:17203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-proline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-butenoic acid) AnnotationAssertion( "A butenoic acid having the double bond at position C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)") AnnotationAssertion( "LDHQCZJRKDOVOX-UHFFFAOYSA-N") AnnotationAssertion( "86.08924") AnnotationAssertion( "86.03678") AnnotationAssertion( "[H]C(C)=CC(O)=O") AnnotationAssertion( "CHEBI:1027") AnnotationAssertion( "CHEBI:19484") AnnotationAssertion( "CHEBI:19485") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3724-65-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3724-65-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324286") AnnotationAssertion( "KEGG:C01771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098434") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Butenoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "but-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Butenoate") AnnotationAssertion(Annotation( "ChEBI") "2-butenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-methylacrylic acid") AnnotationAssertion(Annotation( "ChEBI") "CTA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Crotonic acid") AnnotationAssertion(Annotation( "ChEBI") "Crotonsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide crotonique") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-butenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-crotonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "beta-methacrylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "beta-methylacrylic acid") AnnotationAssertion( "CHEBI:17217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-butenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3beta-hydroxy-Delta(5)-steroid) AnnotationAssertion( "Any 3beta-hydroxy-steroid that contains a double bond between positions 5 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CC=C4C2(CC[C@@H](C4)O)C") AnnotationAssertion( "CHEBI:13608") AnnotationAssertion( "CHEBI:136845") AnnotationAssertion( "CHEBI:20245") AnnotationAssertion( "KEGG:C03836") AnnotationAssertion( "MetaCyc:3b-hydroxy-D5-steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxy Delta(5)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxy-Delta(5)-steroids") AnnotationAssertion(Annotation( "UniProt") "a 3beta-hydroxy-Delta(5)-steroid") AnnotationAssertion( "CHEBI:1722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3beta-hydroxy-Delta(5)-steroid") SubClassOf( ) # Class: (4-methylumbelliferone) AnnotationAssertion( "A hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8O3") AnnotationAssertion( "InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3") AnnotationAssertion( "HSHNITRMYYLLCV-UHFFFAOYSA-N") AnnotationAssertion( "176.16870") AnnotationAssertion( "176.169") AnnotationAssertion( "176.04734") AnnotationAssertion( "C1=2OC(=O)C=C(C1=CC=C(C2)O)C") AnnotationAssertion( "CHEBI:110550") AnnotationAssertion( "CHEBI:12030") AnnotationAssertion( "CHEBI:1903") AnnotationAssertion( "CHEBI:20452") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:142217") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-33-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-33-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-33-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1401") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:165817") AnnotationAssertion( "HMDB:HMDB0059622") AnnotationAssertion( "KEGG:C03081") AnnotationAssertion( "KEGG:D00170") AnnotationAssertion( "LINCS:LSM-3025") AnnotationAssertion( "MetaCyc:CPD-182") AnnotationAssertion( "PDBeChem:4MU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12419303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17470403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20332231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23124556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23228386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24080584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26548718") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:142217") AnnotationAssertion( "Wikipedia:Hymecromone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Methylumbelliferone") AnnotationAssertion(Annotation( "UniProt") "4-methylumbelliferone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-hydroxy-4-methyl-2H-chromen-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-MU") AnnotationAssertion(Annotation( "ChemIDplus") "4-Methyl-7-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-Hydroxy-4-methyl-2-oxo-3-chromene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-Hydroxy-4-methyl-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "7-Hydroxy-4-methylcoumarin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hymecromone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Imecromone") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Methylumbelliferone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "himecromona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "hymecromone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hymecromonum") AnnotationAssertion( "CHEBI:17224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-methylumbelliferone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (m-cresol) AnnotationAssertion( "A cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O") AnnotationAssertion( "InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3") AnnotationAssertion( "RLSSMJSEOOYNOY-UHFFFAOYSA-N") AnnotationAssertion( "108.13780") AnnotationAssertion( "108.05751") AnnotationAssertion( "Cc1cccc(O)c1") AnnotationAssertion( "CHEBI:11771") AnnotationAssertion( "CHEBI:1476") AnnotationAssertion( "CHEBI:19988") AnnotationAssertion( "CHEBI:41602") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506719") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-39-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-39-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-39-4") AnnotationAssertion( "DrugBank:DB01776") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101411") AnnotationAssertion( "HMDB:HMDB0002048") AnnotationAssertion( "KEGG:C01467") AnnotationAssertion( "KEGG:D04951") AnnotationAssertion( "MetaCyc:CPD-112") AnnotationAssertion( "PDBeChem:CRS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15687000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23190556") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506719") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0282") AnnotationAssertion( "Wikipedia:M-cresol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylphenol") AnnotationAssertion(Annotation( "PDBeChem") "M-CRESOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Cresol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-hydroxy-3-methylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Cresol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Hydroxytoluene") AnnotationAssertion(Annotation( "UniProt") "3-methylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-Kresol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-methylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "meta-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "metacresol") AnnotationAssertion( "CHEBI:17231") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "m-cresol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucose) AnnotationAssertion( "An aldohexose used as a source of energy and metabolic intermediate.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:14313") AnnotationAssertion( "CHEBI:24277") AnnotationAssertion( "CHEBI:33929") AnnotationAssertion( "CHEBI:5418") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-99-7") AnnotationAssertion( "KEGG:C00293") AnnotationAssertion( "Wikipedia:Glucose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gluco-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DL-glucose") AnnotationAssertion(Annotation( "JCBN") "Glc") AnnotationAssertion(Annotation( "ChEBI") "Glukose") AnnotationAssertion( "CHEBI:17234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CDP) AnnotationAssertion( "A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C9H15N3O11P2") AnnotationAssertion( "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "ZWIADYZPOWUWEW-XVFCMESISA-N") AnnotationAssertion( "403.17654") AnnotationAssertion( "403.01818") AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1") AnnotationAssertion( "CHEBI:13254") AnnotationAssertion( "CHEBI:23519") AnnotationAssertion( "CHEBI:3260") AnnotationAssertion( "CHEBI:41451") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-38-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-38-7") AnnotationAssertion( "DrugBank:DB04555") AnnotationAssertion( "KEGG:C00112") AnnotationAssertion( "PDBeChem:CDF") AnnotationAssertion( "PDBeChem:CDP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CDP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine 5'-(trihydrogen diphosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5'-CDP") AnnotationAssertion(Annotation( "PDBeChem") "CYTIDINE-5'-DIPHOSPHATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine 5'-diphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Cytidine 5'-diphosphoric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cytidine 5'-pyrophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine diphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Cytidine, 5'-(trihydrogen pyrophosphate)") AnnotationAssertion( "CHEBI:17239") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycol ether) AnnotationAssertion( "A hydroxyether which contains both an ether and alcohol functional groups. It is one of the most versatile classes of organic solvents which are commonly used in paints, cleaners, adhesives, pharmaceuticals and cosmetics.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28650840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29536623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30471335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31518935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32172156") AnnotationAssertion( "Wikipedia:Glycol_ethers") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycol ethers") AnnotationAssertion( "CHEBI:172390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycol ether") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1H-pyrazole) AnnotationAssertion( "The 1H-tautomer of pyrazole.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4N2") AnnotationAssertion( "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)") AnnotationAssertion( "WTKZEGDFNFYCGP-UHFFFAOYSA-N") AnnotationAssertion( "68.07734") AnnotationAssertion( "68.03745") AnnotationAssertion( "c1cn[nH]c1") AnnotationAssertion( "CHEBI:26408") AnnotationAssertion( "CHEBI:45151") AnnotationAssertion( "CHEBI:8658") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:103775") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:288-13-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:288-13-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:288-13-1") AnnotationAssertion( "DrugBank:DB02757") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1360") AnnotationAssertion( "KEGG:C00481") AnnotationAssertion( "PDBeChem:PZO") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:103775") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-pyrazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Diazole") AnnotationAssertion(Annotation( "ChEBI") "1H-Pyrazol") AnnotationAssertion(Annotation( "IUPAC") "Hpz") AnnotationAssertion(Annotation( "PDBeChem") "PYRAZOLE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrazole") AnnotationAssertion(Annotation( "UniProt") "pyrazole") AnnotationAssertion( "CHEBI:17241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-pyrazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon monoxide) AnnotationAssertion( "A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas.") AnnotationAssertion( "0") AnnotationAssertion( "CO") AnnotationAssertion( "InChI=1S/CO/c1-2") AnnotationAssertion( "UGFAIRIUMAVXCW-UHFFFAOYSA-N") AnnotationAssertion( "28.01010") AnnotationAssertion( "27.99491") AnnotationAssertion( "[C-]#[O+]") AnnotationAssertion( "CHEBI:13281") AnnotationAssertion( "CHEBI:23013") AnnotationAssertion( "CHEBI:3282") AnnotationAssertion( "CHEBI:41526") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900508") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3535285") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587264") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:630-08-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:630-08-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:630-08-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:421") AnnotationAssertion( "HMDB:HMDB0001361") AnnotationAssertion( "KEGG:C00237") AnnotationAssertion( "KEGG:D09706") AnnotationAssertion( "MetaCyc:CARBON-MONOXIDE") AnnotationAssertion( "MolBase:753") AnnotationAssertion( "PDBeChem:CMO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10085152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10679539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11572959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14527438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14563665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15127883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15598489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16371440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16520836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17041734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18094356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19909254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23762709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7022476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8240252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8620577") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0369") AnnotationAssertion( "Wikipedia:Carbon_monoxide") AnnotationAssertion(Annotation( "PDBeChem") "CARBON MONOXIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbon monoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbon monooxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbon monoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbon(II) oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C#O") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CO") AnnotationAssertion(Annotation( "UniProt") "CO") AnnotationAssertion(Annotation( "MolBase") "[CO]") AnnotationAssertion( "CHEBI:17245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon monoxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (poly(vinyl alcohol) macromolecule) AnnotationAssertion( "A homopolymer macromolecule obtained by polymerisation of vinyl alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H4O)nH2") AnnotationAssertion( "CHEBI:14866") AnnotationAssertion( "CHEBI:26209") AnnotationAssertion( "CHEBI:8328") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9002-89-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-89-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:9002-89-5") AnnotationAssertion( "KEGG:C00980") AnnotationAssertion( "KEGG:D02320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21628086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21680612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22036988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22040352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22275820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22278052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22435602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22514196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22748429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22789109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22793061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23012555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23039272") AnnotationAssertion( "Wikipedia:Poly(vinyl_alcohol)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "poly(1-hydroxyethylene)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PVA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polyvinyl alcohol") AnnotationAssertion(Annotation( "UniProt") "a polyvinyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "poly(vinyl alcohol)") AnnotationAssertion(Annotation( "IUPAC") "poly(vinyl alcohol)") AnnotationAssertion( "CHEBI:17246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(vinyl alcohol) macromolecule") SubClassOf( ) SubClassOf( ) # Class: (17alpha-hydroxyprogesterone) AnnotationAssertion( "A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O3") AnnotationAssertion( "InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1") AnnotationAssertion( "DBPWSSGDRRHUNT-CEGNMAFCSA-N") AnnotationAssertion( "330.468") AnnotationAssertion( "330.21949") AnnotationAssertion( "[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C") AnnotationAssertion( "CHEBI:11339") AnnotationAssertion( "CHEBI:11340") AnnotationAssertion( "CHEBI:19173") AnnotationAssertion( "CHEBI:790") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2062088") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-96-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-96-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:68-96-2") AnnotationAssertion( "HMDB:HMDB0000374") AnnotationAssertion( "KEGG:C01176") AnnotationAssertion( "KEGG:D08052") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030161") AnnotationAssertion( "MetaCyc:17-ALPHA-HYDROXYPROGESTERONE") AnnotationAssertion( "PDBeChem:3QZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1167988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12915667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14999215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15863951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17066953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17096820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17128559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18573861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19390483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25301938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28539365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28980354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4339047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4343782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4628727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4678211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4678212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5061166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5065810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5098538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:518278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5571099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6632812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:72488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8496956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9931518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2062088") AnnotationAssertion( "Wikipedia:17-Hydroxyprogesterone") AnnotationAssertion( "Wikipedia:Hydroxyprogesterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-hydroxypregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17alpha-Hydroxyprogesterone") AnnotationAssertion(Annotation( "UniProt") "17alpha-hydroxyprogesterone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17-Hydroxypregn-4-en-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxyprogesterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17alpha-Hydroxy-4-pregnene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17alpha-Hydroxy-progesterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pregn-4-ene-3,20-dione-17-ol") AnnotationAssertion(Annotation( "ChemIDplus") "delta(4)-Pregnene-17alpha-ol-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidroxiprogesterona") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxyprogesterone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "hydroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxyprogesteronum") AnnotationAssertion( "CHEBI:17252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17alpha-hydroxyprogesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7H-purine) AnnotationAssertion( "The 7H-tautomer of purine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)") AnnotationAssertion( "KDCGOANMDULRCW-UHFFFAOYSA-N") AnnotationAssertion( "120.11222") AnnotationAssertion( "120.04360") AnnotationAssertion( "c1ncc2[nH]cnc2n1") AnnotationAssertion( "CHEBI:14968") AnnotationAssertion( "CHEBI:8639") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3200") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:601779") AnnotationAssertion( "HMDB:HMDB0001366") AnnotationAssertion( "KEGG:C15587") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3200") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7H-purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Purine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Purine base") AnnotationAssertion( "CHEBI:17258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7H-purine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estrone) AnnotationAssertion( "A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22O2") AnnotationAssertion( "InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1") AnnotationAssertion( "DNXHEGUUPJUMQT-CBZIJGRNSA-N") AnnotationAssertion( "270.36608") AnnotationAssertion( "270.16198") AnnotationAssertion( "[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21") AnnotationAssertion( "CHEBI:14220") AnnotationAssertion( "CHEBI:23971") AnnotationAssertion( "CHEBI:4870") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1915077") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-16-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-16-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:53-16-7") AnnotationAssertion( "DrugBank:DB00655") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3188") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:542591") AnnotationAssertion( "HMDB:HMDB0000145") AnnotationAssertion( "KEGG:C00468") AnnotationAssertion( "KEGG:D00067") AnnotationAssertion( "KNApSAcK:C00003663") AnnotationAssertion( "LINCS:LSM-3837") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010004") AnnotationAssertion( "PDBeChem:J3Z") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11786692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13908815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15784278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17447557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19610377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23647561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24390165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24398390") AnnotationAssertion( "Patent:FR1305992") AnnotationAssertion( "Patent:US1967350") AnnotationAssertion( "Patent:US1967351") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1915077") AnnotationAssertion( "Wikipedia:Estrone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxyestra-1,3,5(10)-trien-17-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estrone") AnnotationAssertion(Annotation( "UniProt") "estrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Hydroxy-1,3,5(10)-estratrien-17-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "estrone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "follicular hormone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "folliculin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "oestrone") AnnotationAssertion( "CHEBI:17263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pangamic acid) AnnotationAssertion( "0") AnnotationAssertion( "C20H40N2O8") AnnotationAssertion( "InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)/t14-,15-,16+,17-/m1/s1") AnnotationAssertion( "RVSTWRHIGKXTLG-WCXIOVBPSA-N") AnnotationAssertion( "436.546") AnnotationAssertion( "436.27847") AnnotationAssertion( "O(C(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13149-69-4") AnnotationAssertion( "Chemspider:75049") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2R,3S,4R,5R)-6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:172677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pangamic acid") SubClassOf( ) # Class: (glycerol 2-phosphate) AnnotationAssertion( "A glycerol monophosphate having the phosphate group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C3H9O6P") AnnotationAssertion( "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)") AnnotationAssertion( "DHCLVCXQIBBOPH-UHFFFAOYSA-N") AnnotationAssertion( "172.07372") AnnotationAssertion( "172.01368") AnnotationAssertion( "OCC(CO)OP(O)(O)=O") AnnotationAssertion( "CHEBI:14337") AnnotationAssertion( "CHEBI:26704") AnnotationAssertion( "CHEBI:42620") AnnotationAssertion( "CHEBI:5451") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17181-54-3") AnnotationAssertion( "DrugBank:DB01779") AnnotationAssertion( "KEGG:C02979") AnnotationAssertion( "KNApSAcK:C00007407") AnnotationAssertion( "MetaCyc:CPD-536") AnnotationAssertion( "PDBeChem:G2H") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10952545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19429609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6083437") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1706815") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerol 2-phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycerol 2-(dihydrogen phosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-propanetriol, 2-(dihydrogen phosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-hydroxy-2-propyl dihydrogen phosphate") AnnotationAssertion(Annotation( "PDBeChem") "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE") AnnotationAssertion(Annotation( "ChEBI") "2-glycerophosphate") AnnotationAssertion(Annotation( "ChEBI") "beta-glycerophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "beta-glycerophosphoric acid") AnnotationAssertion( "CHEBI:17270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol 2-phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propionate) AnnotationAssertion( "The conjugate base of propionic acid; a key precursor in lipid biosynthesis.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H5O2") AnnotationAssertion( "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1") AnnotationAssertion( "XBDQKXXYIPTUBI-UHFFFAOYSA-M") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02950") AnnotationAssertion( "CCC([O-])=O") AnnotationAssertion( "CHEBI:14903") AnnotationAssertion( "CHEBI:26290") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587503") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-03-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72-03-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1820") AnnotationAssertion( "KEGG:C00163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17951291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18375549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2647392") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0277") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propanoate") AnnotationAssertion(Annotation( "IUPAC") "propionate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-CH2-COO(-)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "EtCO2 anion") AnnotationAssertion(Annotation( "ChEBI") "carboxylatoethane") AnnotationAssertion(Annotation( "ChEBI") "ethanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "ethylformate") AnnotationAssertion(Annotation( "ChEBI") "metacetonate") AnnotationAssertion(Annotation( "ChEBI") "methylacetate") AnnotationAssertion(Annotation( "ChEBI") "propanate") AnnotationAssertion(Annotation( "UniProt") "propanoate") AnnotationAssertion(Annotation( "ChemIDplus") "propanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "pseudoacetate") AnnotationAssertion( "CHEBI:17272") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propionate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorescein (acid form)) AnnotationAssertion( "A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer.") AnnotationAssertion( "0") AnnotationAssertion( "C20H12O5") AnnotationAssertion( "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)") AnnotationAssertion( "YKGGGCXBWXHKIZ-UHFFFAOYSA-N") AnnotationAssertion( "332.311") AnnotationAssertion( "332.06847") AnnotationAssertion( "OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:518-45-6") AnnotationAssertion( "Chemspider:3266") AnnotationAssertion( "PDBeChem:FLU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12945055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15178254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17097086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2508085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26457839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26756394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28935590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29058737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8637844") AnnotationAssertion( "Wikipedia:Fluorescein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "fluorescein (free acid)") AnnotationAssertion(Annotation( "ChEBI") "fluorescein acid") AnnotationAssertion( "CHEBI:172923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorescein (acid form)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bictegravir) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R,5S,13aR)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxylic acid with the amino group of 2,4,6-trifluorobenzylamine. It is a second-generation integrase strand transfer inhibitor (INSTI) and used (as its sodium salt) for the treatment of HIV-1.") AnnotationAssertion( "0") AnnotationAssertion( "C21H18F3N3O5") AnnotationAssertion( "InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1") AnnotationAssertion( "SOLUWJRYJLAZCX-LYOVBCGYSA-N") AnnotationAssertion( "449.386") AnnotationAssertion( "449.11986") AnnotationAssertion( "[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C(O)C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1611493-60-7") AnnotationAssertion( "Chemspider:44208822") AnnotationAssertion( "DrugBank:DB11799") AnnotationAssertion( "KEGG:D10909") AnnotationAssertion( "PDBeChem:KLQ") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7776652") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7777652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27645238") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28196003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29746268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31840682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32001521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32001525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32041480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32623580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32668455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32693738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32796211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32862660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32868324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32945851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33105171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33202006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33280486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33390993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33511239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33521960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33526487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33626178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33649107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33686573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33729482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33880558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33977505") AnnotationAssertion( "Wikipedia:Bictegravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,5S,13aR)-8-hydroxy-7,9-dioxo-N-(2,4,6-trifluorobenzyl)-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS-9883") AnnotationAssertion(Annotation( "ChemIDplus") "GS-9883-01") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bictegravir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bictegravirum") AnnotationAssertion( "CHEBI:172943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bictegravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cabotegravir) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3S,11aR)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17F2N3O5") AnnotationAssertion( "InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1") AnnotationAssertion( "WCWSTNLSLKSJPK-LKFCYVNXSA-N") AnnotationAssertion( "405.358") AnnotationAssertion( "405.11363") AnnotationAssertion( "[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@@H](C)CO2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1051375-10-0") AnnotationAssertion( "Chemspider:30829503") AnnotationAssertion( "DrugBank:DB11751") AnnotationAssertion( "KEGG:D10548") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7776404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24144896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24594934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25469523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25589630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25589631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29410019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29746267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31644481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32164474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32341511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32361755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32447500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32495274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32497490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32592669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32882042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33005698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33112699") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:33136751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33148996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33289810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33308425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33347943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33593093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33730748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33770512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33770513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33794181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33821887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33822851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33830459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33872258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33957367") AnnotationAssertion( "Wikipedia:Cabotegravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,11aR)-N-(2,4-difluorobenzyl)-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CAB") AnnotationAssertion(Annotation( "ChemIDplus") "GSK 1265744") AnnotationAssertion(Annotation( "ChemIDplus") "GSK 744") AnnotationAssertion(Annotation( "ChemIDplus") "GSK-1265744") AnnotationAssertion(Annotation( "DrugBank") "GSK-1265744A") AnnotationAssertion(Annotation( "ChEBI") "GSK1265744") AnnotationAssertion(Annotation( "ChemIDplus") "GSK1265744A") AnnotationAssertion(Annotation( "ChemIDplus") "GSK744") AnnotationAssertion(Annotation( "ChemIDplus") "GSK744 LA") AnnotationAssertion(Annotation( "ChemIDplus") "GSK744 LAP") AnnotationAssertion(Annotation( "ChemIDplus") "S-265744") AnnotationAssertion(Annotation( "ChemIDplus") "S/GSK1265744") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cabotegravir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cabotegravirum") AnnotationAssertion( "CHEBI:172944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cabotegravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cabotegravir(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of cabotegravir, obtained by deptotonation of the 6-hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C19H16F2N3O5") AnnotationAssertion( "InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/p-1/t9-,14+/m0/s1") AnnotationAssertion( "WCWSTNLSLKSJPK-LKFCYVNXSA-M") AnnotationAssertion( "404.350") AnnotationAssertion( "404.10635") AnnotationAssertion( "[H][C@@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C([O-])=C3C(=O)N1[C@@H](C)CO2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,11aR)-8-[(2,4-difluorobenzyl)carbamoyl]-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazin-6-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cabotegravir anion") AnnotationAssertion( "CHEBI:172947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cabotegravir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-phenylalanine) AnnotationAssertion( "The L-enantiomer of phenylalanine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1") AnnotationAssertion( "COLNVLDHVKWLRT-QMMMGPOBSA-N") AnnotationAssertion( "165.18918") AnnotationAssertion( "165.07898") AnnotationAssertion( "N[C@@H](Cc1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:13151") AnnotationAssertion( "CHEBI:21370") AnnotationAssertion( "CHEBI:44851") AnnotationAssertion( "CHEBI:44885") AnnotationAssertion( "CHEBI:45079") AnnotationAssertion( "CHEBI:6282") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1910408") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-91-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-91-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-91-2") AnnotationAssertion( "DrugBank:DB00120") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2144") AnnotationAssertion( "ECMDB:ECMDB00159") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50837") AnnotationAssertion( "HMDB:HMDB0000159") AnnotationAssertion( "KEGG:C00079") AnnotationAssertion( "KEGG:D00021") AnnotationAssertion( "KNApSAcK:C00001386") AnnotationAssertion( "MetaCyc:PHE") AnnotationAssertion( "PDBeChem:PHE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13945318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16893175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17784858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21203787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22112574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22143120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22209218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23836015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24733517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24966042") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1910408") AnnotationAssertion( "Wikipedia:Phenylalanine") AnnotationAssertion( "YMDB:YMDB00304") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-phenylpropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Phenylalanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(S)-2-Amino-3-phenylpropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-alpha-Amino-beta-phenylpropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-phenyl-L-alanine") AnnotationAssertion(Annotation( "ChEBI") "F") AnnotationAssertion(Annotation( "PDBeChem") "PHENYLALANINE") AnnotationAssertion(Annotation( "ChEBI") "Phe") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-phenyl-L-alanine") AnnotationAssertion( "CHEBI:17295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-phenylalanine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aniline) AnnotationAssertion( "A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7N") AnnotationAssertion( "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2") AnnotationAssertion( "PAYRUJLWNCNPSJ-UHFFFAOYSA-N") AnnotationAssertion( "93.12650") AnnotationAssertion( "93.05785") AnnotationAssertion( "Nc1ccccc1") AnnotationAssertion( "CHEBI:13834") AnnotationAssertion( "CHEBI:22561") AnnotationAssertion( "CHEBI:2732") AnnotationAssertion( "CHEBI:40796") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605631") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62-53-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62-53-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:62-53-3") AnnotationAssertion( "DrugBank:DB06728") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2796") AnnotationAssertion( "HMDB:HMDB0003012") AnnotationAssertion( "KEGG:C00292") AnnotationAssertion( "MetaCyc:ANILINE") AnnotationAssertion( "PDBeChem:ANL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17135213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23821252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3779628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6205897") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605631") AnnotationAssertion( "Wikipedia:Aniline") AnnotationAssertion(Annotation( "PDBeChem") "ANILINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aniline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aniline") AnnotationAssertion(Annotation( "UniProt") "aniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Anilin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzenamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylamine") AnnotationAssertion(Annotation( "ChemIDplus") "aminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "aminophen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzeneamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "kyanol") AnnotationAssertion( "CHEBI:17296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aniline") SubClassOf( ) SubClassOf( ) # Class: (bictegravir(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of bictegravir, obtained by deptotonation of the 8-hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C21H17F3N3O5") AnnotationAssertion( "InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/p-1/t10-,11+,16+/m0/s1") AnnotationAssertion( "SOLUWJRYJLAZCX-LYOVBCGYSA-M") AnnotationAssertion( "448.379") AnnotationAssertion( "448.11258") AnnotationAssertion( "[H][C@@]12CC[C@@]([H])(C1)N1C(=O)C3=C([O-])C(=O)C(=CN3C[C@@]1([H])O2)C(=O)NCC1=C(F)C=C(F)C=C1F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,5S,13aR)-7,9-dioxo-10-[(2,4,6-trifluorobenzyl)carbamoyl]-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepin-8-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bictegravir anion") AnnotationAssertion( "CHEBI:172960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bictegravir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morphine) AnnotationAssertion( "A morphinane alkaloid that is a highly potent opiate analgesic psychoactive drug. Morphine acts directly on the central nervous system (CNS) to relieve pain but has a high potential for addiction, with tolerance and both physical and psychological dependence developing rapidly. Morphine is the most abundant opiate found in Papaver somniferum (the opium poppy).") AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO3") AnnotationAssertion( "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1") AnnotationAssertion( "BQJCRHHNABKAKU-KBQPJGBKSA-N") AnnotationAssertion( "285.33770") AnnotationAssertion( "285.13649") AnnotationAssertion( "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45") AnnotationAssertion( "CHEBI:14622") AnnotationAssertion( "CHEBI:25419") AnnotationAssertion( "CHEBI:44202") AnnotationAssertion( "CHEBI:7001") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:93704") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-27-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-27-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-27-2") AnnotationAssertion( "DrugBank:DB00295") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1845") AnnotationAssertion( "KEGG:C01516") AnnotationAssertion( "KEGG:D08233") AnnotationAssertion( "KNApSAcK:C00001889") AnnotationAssertion( "MetaCyc:MORPHINE") AnnotationAssertion( "PDB:1Q0Y") AnnotationAssertion( "PDBeChem:MOI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12593758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15019787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17171884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19371311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20071451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21061062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23325235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23555556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23927484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23988259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24096538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24306419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27735107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27815868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27866460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9231550") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:93704") AnnotationAssertion( "VSDB:2982") AnnotationAssertion( "Wikipedia:Morphine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Morphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-morphine") AnnotationAssertion(Annotation( "ChemIDplus") "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol") AnnotationAssertion(Annotation( "ChEBI") "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol") AnnotationAssertion(Annotation( "PDBeChem") "(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL") AnnotationAssertion(Annotation( "ChemIDplus") "Morphia") AnnotationAssertion(Annotation( "ChemIDplus") "Morphin") AnnotationAssertion(Annotation( "ChEBI") "morfina") AnnotationAssertion(Annotation( "ChemIDplus") "morphinum") AnnotationAssertion(Annotation( "ChemIDplus") "morphium") AnnotationAssertion( "CHEBI:17303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morphine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maltose) AnnotationAssertion( "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1") AnnotationAssertion( "GUBGYTABKSRVRQ-PICCSMPSSA-N") AnnotationAssertion( "342.29648") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:14568") AnnotationAssertion( "CHEBI:25144") AnnotationAssertion( "CHEBI:6668") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1292747") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-79-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-79-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-79-4") AnnotationAssertion( "DrugBank:DB03323") AnnotationAssertion( "KEGG:C00208") AnnotationAssertion( "KEGG:D00044") AnnotationAssertion( "KEGG:G00275") AnnotationAssertion( "KNApSAcK:C00001140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16332759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17723085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22094343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22185612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22246222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22424089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22469630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22529943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22573161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22669197") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1292747") AnnotationAssertion( "Wikipedia:Maltose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Maltose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranosyl-(1->4)-D-glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(alpha-D-glucopyranosido)-alpha-glucopyranose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(alpha-D-glucosido)-D-glucose") AnnotationAssertion(Annotation( "IUPAC") "4-O-alpha-D-glucopyranosyl-D-glucopyranose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-O-alpha-D-glucopyranosyl-D-glucose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Cextromaltose") AnnotationAssertion(Annotation( "ChemIDplus") "D-(+)-maltose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-maltose") AnnotationAssertion(Annotation( "UniProt") "D-maltose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Malt sugar") AnnotationAssertion(Annotation( "ChEBI") "Malzzucker") AnnotationAssertion(Annotation( "IUPAC") "alpha-D-Glcp-(1->4)-D-Glcp") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-malt sugar") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "maltobiose") AnnotationAssertion( "CHEBI:17306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maltose") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5H-furo[3,2-g]chromen-5-one) AnnotationAssertion( "A member of the class of furanochromones that is 5H-furo[3,2-g][1]benzopyran carrying an oxo group a position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C11H6O3") AnnotationAssertion( "InChI=1S/C11H6O3/c12-9-2-4-14-11-6-10-7(1-3-13-10)5-8(9)11/h1-6H") AnnotationAssertion( "QBCCGEPNFFWJOU-UHFFFAOYSA-N") AnnotationAssertion( "186.166") AnnotationAssertion( "186.03169") AnnotationAssertion( "O=C1C=COC2=C1C=C1C=COC1=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67777-61-1") AnnotationAssertion( "Chemspider:114232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2576851") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5H-furo[3,2-g]chromen-5-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "5H-furo[3,2-g][1]benzopyran-5-one") AnnotationAssertion(Annotation( "ChEBI") "FBPO") AnnotationAssertion(Annotation( "ChEBI") "furo[3,2-g]chromen-5-one") AnnotationAssertion( "CHEBI:173072") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5H-furo[3,2-g]chromen-5-one") SubClassOf( ) # Class: (copanlisib) AnnotationAssertion( "An imidazoquinazoline that is 2,3-dihydroimidazo[1,2-c]quinazoline substituted by (2-aminopyrimidine-5-carbonyl)amino, methoxy, and 3-(morpholin-4-yl)propoxy groups at positions 5, 7 and 8, respectively. It is a intravenous pan-class I PI3K inhibitor used for the treatment of relapsed follicular lymphoma in patients who have received at least 2 prior systemic therapies.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28N8O4") AnnotationAssertion( "InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)") AnnotationAssertion( "PZBCKZWLPGJMAO-UHFFFAOYSA-N") AnnotationAssertion( "480.529") AnnotationAssertion( "480.22335") AnnotationAssertion( "COC1=C(OCCCN2CCOCC2)C=CC2=C1N=C(NC(=O)C1=CN=C(N)N=C1)N1CCN=C21") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1032568-63-0") AnnotationAssertion( "Chemspider:25069683") AnnotationAssertion( "DrugBank:DB12483") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5256") AnnotationAssertion( "KEGG:D10867") AnnotationAssertion( "PDBeChem:6E2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24170767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24852792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24942196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25528022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27310202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27672108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28714036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30147333") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:30174412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30430191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30813760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30962952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31934607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32126142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32183683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32371592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32483262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32576028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32658557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33108585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33110476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33125719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33139695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33289918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33352201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33531838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33560394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33687623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33771771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33799597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33839692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33848462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33879868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33889376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33942546") AnnotationAssertion( "Wikipedia:Copanlisib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-N-{7-methoxy-8-[3-(morpholin-4-yl)propoxy]-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl}pyrimidine-5-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BAY 80-6946") AnnotationAssertion(Annotation( "DrugBank") "BAY-80-6946") AnnotationAssertion(Annotation( "DrugBank") "BAY80-6946") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "copanlisib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "copanlisibum") AnnotationAssertion( "CHEBI:173077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copanlisib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ferroptosis inhibitor) AnnotationAssertion( "Any substance that inhibits the process of ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:32015325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32256352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32413317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33495651") AnnotationAssertion( "Wikipedia:Ferroptosis") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ferroptosis inhibitors") AnnotationAssertion( "CHEBI:173084") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferroptosis inhibitor") SubClassOf( ) SubClassOf( ) # Class: (ferroptosis inducer) AnnotationAssertion( "Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31899616") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:32015325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33167414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34012798") AnnotationAssertion( "Wikipedia:Ferroptosis") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ferroptosis inducers") AnnotationAssertion( "CHEBI:173085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferroptosis inducer") SubClassOf( ) # Class: (pectin) AnnotationAssertion( "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan.") AnnotationAssertion( "0") AnnotationAssertion( "H2O(C6H8O6)n") AnnotationAssertion( "CHEBI:14741") AnnotationAssertion( "CHEBI:26180") AnnotationAssertion( "CHEBI:7946") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9000-69-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9000-69-5") AnnotationAssertion( "HMDB:HMDB0003402") AnnotationAssertion( "KEGG:C00714") AnnotationAssertion( "KEGG:D02316") AnnotationAssertion( "KEGG:G10591") AnnotationAssertion( "MetaCyc:PECTATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10093966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17930085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24751282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24798790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7446458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7960137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:890983") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8539058") AnnotationAssertion( "Wikipedia:Pectin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pectin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Pektin") AnnotationAssertion(Annotation( "ChEBI") "Pektine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Poly(1,4-alpha-D-galacturonide)") AnnotationAssertion(Annotation( "ChEBI") "pectic substance") AnnotationAssertion(Annotation( "ChEBI") "pectina") AnnotationAssertion(Annotation( "ChEBI") "pectinas") AnnotationAssertion(Annotation( "ChEBI") "pectine") AnnotationAssertion(Annotation( "ChEBI") "pectines") AnnotationAssertion(Annotation( "ChEBI") "pectins") AnnotationAssertion(Annotation( "ChEBI") "poly[(1->4)-alpha-D-GalpA]") AnnotationAssertion( "CHEBI:17309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pectin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridoxal) AnnotationAssertion( "A pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO3") AnnotationAssertion( "InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3") AnnotationAssertion( "RADKZDMFGJYCBB-UHFFFAOYSA-N") AnnotationAssertion( "167.16200") AnnotationAssertion( "167.05824") AnnotationAssertion( "[H]C(=O)c1c(CO)cnc(C)c1O") AnnotationAssertion( "CHEBI:14976") AnnotationAssertion( "CHEBI:26423") AnnotationAssertion( "CHEBI:45112") AnnotationAssertion( "CHEBI:8667") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:383768") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-72-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-72-8") AnnotationAssertion( "Chemspider:1021") AnnotationAssertion( "DrugBank:DB00147") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4134") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218674") AnnotationAssertion( "HMDB:HMDB0001545") AnnotationAssertion( "KEGG:C00250") AnnotationAssertion( "KNApSAcK:C00007509") AnnotationAssertion( "MetaCyc:PYRIDOXAL") AnnotationAssertion( "PDBeChem:PXL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12001008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:150790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1621875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16495081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16710308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17765195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20381632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23801094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24365359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31915818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3663392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4051187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:433818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6853710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7159754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7440576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8116826") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:383768") AnnotationAssertion( "Wikipedia:Pyridoxal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridoxal") AnnotationAssertion(Annotation( "UniProt") "pyridoxal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE") AnnotationAssertion(Annotation( "ChemIDplus") "pyridoxaldehyde") AnnotationAssertion( "CHEBI:17310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoxal") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloric acid) AnnotationAssertion( "0") AnnotationAssertion( "ClHO3") AnnotationAssertion( "HClO3") AnnotationAssertion( "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)") AnnotationAssertion( "XTEGARKTQYYJKE-UHFFFAOYSA-N") AnnotationAssertion( "84.45884") AnnotationAssertion( "83.96142") AnnotationAssertion( "[H]OCl(=O)=O") AnnotationAssertion( "CHEBI:23113") AnnotationAssertion( "CHEBI:3607") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7790-93-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7790-93-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7790-93-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1492") AnnotationAssertion( "KEGG:C01485") AnnotationAssertion( "PDBeChem:LCO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidochlorine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorate") AnnotationAssertion(Annotation( "ChEBI") "Chlorsaeure") AnnotationAssertion(Annotation( "IUPAC") "HClO3") AnnotationAssertion(Annotation( "IUPAC") "[ClO2(OH)]") AnnotationAssertion( "CHEBI:17322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-triphoshate) AnnotationAssertion( "0") AnnotationAssertion( "C5H12O13P3R") AnnotationAssertion( "373.063") AnnotationAssertion( "372.94908") AnnotationAssertion( "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)(O)O)(=O)O)(=O)O") AnnotationAssertion( "CHEBI:13411") AnnotationAssertion( "CHEBI:14677") AnnotationAssertion( "CHEBI:25610") AnnotationAssertion( "CHEBI:7442") AnnotationAssertion( "CHEBI:7655") AnnotationAssertion( "KEGG:C00201") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NTP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside triphosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside triphosphates") AnnotationAssertion( "CHEBI:17326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-triphoshate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillin) AnnotationAssertion( "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11N2O4SR") AnnotationAssertion( "243.26000") AnnotationAssertion( "243.04395") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O") AnnotationAssertion( "CHEBI:14742") AnnotationAssertion( "CHEBI:25869") AnnotationAssertion( "CHEBI:7961") AnnotationAssertion( "KEGG:C00395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11851248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1502708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7061385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7798534") AnnotationAssertion( "Wikipedia:Penicillin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Penicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "penicillins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "penicillins") AnnotationAssertion( "CHEBI:17334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (testosterone) AnnotationAssertion( "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5..") AnnotationAssertion( "0") AnnotationAssertion( "C19H28O2") AnnotationAssertion( "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1") AnnotationAssertion( "MUMGGOZAMZWBJJ-DYKIIFRCSA-N") AnnotationAssertion( "288.42440") AnnotationAssertion( "288.20893") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]") AnnotationAssertion( "CHEBI:15214") AnnotationAssertion( "CHEBI:26883") AnnotationAssertion( "CHEBI:45798") AnnotationAssertion( "CHEBI:9461") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1915399") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3653705") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-22-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-22-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-22-0") AnnotationAssertion( "DrugBank:DB00624") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2607") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:538843") AnnotationAssertion( "HMDB:HMDB0000234") AnnotationAssertion( "KEGG:C00535") AnnotationAssertion( "KEGG:D00075") AnnotationAssertion( "KNApSAcK:C00003675") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020002") AnnotationAssertion( "PDBeChem:TES") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11786693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18900503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24498482") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1915399") AnnotationAssertion( "Wikipedia:Testosterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxyandrost-4-en-3-one") AnnotationAssertion(Annotation( "PDBeChem") "TESTOSTERONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Testosterone") AnnotationAssertion(Annotation( "UniProt") "testosterone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17beta-Hydroxy-4-androsten-3-one") AnnotationAssertion(Annotation( "ChEBI") "17beta-hydroxy-4-androsten-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-androsten-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "Androderm") AnnotationAssertion(Annotation( "ChemIDplus") "Testosteron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "testosterona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "testosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "testosteronum") AnnotationAssertion( "CHEBI:17347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "testosterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linoleic acid) AnnotationAssertion( "An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry.") AnnotationAssertion( "0") AnnotationAssertion( "C18H32O2") AnnotationAssertion( "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-") AnnotationAssertion( "OYHQOLUKZRVURQ-HZJYTTRNSA-N") AnnotationAssertion( "280.44550") AnnotationAssertion( "280.24023") AnnotationAssertion( "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:25047") AnnotationAssertion( "CHEBI:42395") AnnotationAssertion( "CHEBI:6479") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727101") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-33-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-33-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-33-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3323") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:57557") AnnotationAssertion( "HMDB:HMDB0000673") AnnotationAssertion( "KEGG:C01595") AnnotationAssertion( "KNApSAcK:C00001224") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030120") AnnotationAssertion( "MetaCyc:LINOLEIC_ACID") AnnotationAssertion( "PDBeChem:EIC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11113630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11322990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14667063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14993245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15115315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15642793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15969511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16254037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16563718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17647039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18044828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18990554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19628674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19936816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24081493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6205897") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727101") AnnotationAssertion( "Wikipedia:Linoleic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z)-octadeca-9,12-dienoic acid") AnnotationAssertion(Annotation( "PDBeChem") "LINOLEIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Linoleic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9Z,12Z)-Octadecadienoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z,Z)-9,12-octadecadienoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-cis,12-cis-Octadecadienoic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "9Z,12Z-octadecadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "C18:2 9c, 12c omega6 todos cis-9,12-octadienoico") AnnotationAssertion(Annotation( "ChEBI") "C18:2, n-6,9 all-cis") AnnotationAssertion(Annotation( "ChEBI") "LA") AnnotationAssertion(Annotation( "ChEBI") "acide cis-linoleique") AnnotationAssertion(Annotation( "ChEBI") "acide linoleique") AnnotationAssertion(Annotation( "ChEBI") "acido linoleico") AnnotationAssertion(Annotation( "ChEBI") "all-cis-9,12-octadecadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis,cis-9,12-octadecadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis,cis-linoleic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis,cis-linoleic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cis-Delta(9,12)-octadecadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "linolic acid") AnnotationAssertion( "CHEBI:17351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linoleic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfite) AnnotationAssertion( "A sulfur oxoanion that is the conjugate base of hydrogen sulfite (H2SO3).") AnnotationAssertion( "-2") AnnotationAssertion( "O3S") AnnotationAssertion( "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2") AnnotationAssertion( "LSNNMFCWUKXFEE-UHFFFAOYSA-L") AnnotationAssertion( "80.06420") AnnotationAssertion( "79.95791") AnnotationAssertion( "[O-]S([O-])=O") AnnotationAssertion( "CHEBI:15139") AnnotationAssertion( "CHEBI:45548") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14265-45-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1449") AnnotationAssertion( "PDBeChem:SO3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfite") AnnotationAssertion(Annotation( "UniProt") "sulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidosulfate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxosulfate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxosulfate(IV)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SO3") AnnotationAssertion(Annotation( "IUPAC") "SO3(2-)") AnnotationAssertion(Annotation( "PDBeChem") "SULFITE ION") AnnotationAssertion(Annotation( "IUPAC") "[SO3](2-)") AnnotationAssertion(Annotation( "ChEBI") "sulphite") AnnotationAssertion( "CHEBI:17359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfite") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinoline) AnnotationAssertion( "The simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C9H7N") AnnotationAssertion( "InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H") AnnotationAssertion( "SMWDFEZZVXVKRB-UHFFFAOYSA-N") AnnotationAssertion( "129.15860") AnnotationAssertion( "129.05785") AnnotationAssertion( "c1ccc2ncccc2c1") AnnotationAssertion( "CHEBI:15007") AnnotationAssertion( "CHEBI:8727") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:107477") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-22-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-22-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-22-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27201") AnnotationAssertion( "HMDB:HMDB0033731") AnnotationAssertion( "KEGG:C06413") AnnotationAssertion( "KNApSAcK:C00026478") AnnotationAssertion( "MetaCyc:QUINOLINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16406213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:107477") AnnotationAssertion( "Wikipedia:Quinoline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quinoline") AnnotationAssertion(Annotation( "UniProt") "quinoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Chinolin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzo[b]pyridine") AnnotationAssertion( "CHEBI:17362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (D-aspartic acid) AnnotationAssertion( "The D-enantiomer of aspartic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-UWTATZPHSA-N") AnnotationAssertion( "133.10270") AnnotationAssertion( "133.03751") AnnotationAssertion( "N[C@H](CC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:20920") AnnotationAssertion( "CHEBI:4108") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1783-96-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1783-96-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1783-96-6") AnnotationAssertion( "DrugBank:DB02655") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:602084") AnnotationAssertion( "HMDB:HMDB0006483") AnnotationAssertion( "KEGG:C00402") AnnotationAssertion( "MetaCyc:CPD-302") AnnotationAssertion( "PDBeChem:DAS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11419736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17118457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17407322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18318836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19860889") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723529") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-aminobutanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Aspartic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-aspartic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-aminobutanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-aminosuccinic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Asparaginsaeure") AnnotationAssertion(Annotation( "PDBeChem") "DAS") AnnotationAssertion(Annotation( "ChemIDplus") "aspartic acid D-form") AnnotationAssertion( "CHEBI:17364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-aspartic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S)-2-hydroxy monocarboxylic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid in which the carbon at position 2 has (S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O3R") AnnotationAssertion( "75.044") AnnotationAssertion( "75.00822") AnnotationAssertion( "C([C@@H](O)*)(=O)O") AnnotationAssertion( "CHEBI:11031") AnnotationAssertion( "CHEBI:18737") AnnotationAssertion( "CHEBI:378") AnnotationAssertion( "CHEBI:381") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-hydroxy monocarboxylic acids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Hydroxy acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Hydroxyalkanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Hydroxycarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Hydroxymonocarboxylic acid") AnnotationAssertion(Annotation( "UniProt") "(S)-2-hydroxy acid") AnnotationAssertion( "CHEBI:17375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S)-2-hydroxy monocarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cystine) AnnotationAssertion( "A sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O4S2") AnnotationAssertion( "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)") AnnotationAssertion( "LEVWYRKDKASIDU-UHFFFAOYSA-N") AnnotationAssertion( "240.30256") AnnotationAssertion( "240.02385") AnnotationAssertion( "NC(CSSCC(N)C(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:14062") AnnotationAssertion( "CHEBI:23513") AnnotationAssertion( "CHEBI:4052") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1728091") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:923-32-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:923-32-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83347") AnnotationAssertion( "KEGG:C01420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18608550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24327171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24525029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24525030") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1728091") AnnotationAssertion( "Wikipedia:Cystine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-disulfanediylbis(2-aminopropanoic acid)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cystine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cystine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,3'-dithiobis(2-aminopropanoic acid)") AnnotationAssertion(Annotation( "ChEBI") "Cystin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicysteine") AnnotationAssertion(Annotation( "ChEBI") "Zystin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Diamino-beta-dithiolactic acid") AnnotationAssertion(Annotation( "ChEBI") "cistina") AnnotationAssertion( "CHEBI:17376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cystine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acylcarnitine) AnnotationAssertion( "Any carboxylic ester obtained by the O-acylation of carnitine.") AnnotationAssertion( "CHEBI:12712") AnnotationAssertion( "CHEBI:7673") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:17387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acylcarnitine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N(5)-ethyl-L-glutamine) AnnotationAssertion( "A N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14N2O3") AnnotationAssertion( "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1") AnnotationAssertion( "DATAGRPVKZEWHA-YFKPBYRVSA-N") AnnotationAssertion( "174.200") AnnotationAssertion( "174.10044") AnnotationAssertion( "C(=O)([C@H](CCC(NCC)=O)N)O") AnnotationAssertion( "CHEBI:12651") AnnotationAssertion( "CHEBI:21845") AnnotationAssertion( "CHEBI:7397") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3081-61-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3081-61-6") AnnotationAssertion( "HMDB:HMDB0034365") AnnotationAssertion( "KEGG:C01047") AnnotationAssertion( "PDBeChem:85G") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20416364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23096008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23097345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23395732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24304633") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725586") AnnotationAssertion( "Wikipedia:L-theanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(5)-ethyl-L-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Theanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-theanine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N5-Ethyl-L-glutamine") AnnotationAssertion( "CHEBI:17394") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(5)-ethyl-L-glutamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (myo-inositol hexakisphosphate) AnnotationAssertion( "A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated.") AnnotationAssertion( "0") AnnotationAssertion( "C6H18O24P6") AnnotationAssertion( "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-") AnnotationAssertion( "IMQLKJBTEOYOSI-GPIVLXJGSA-N") AnnotationAssertion( "660.03529") AnnotationAssertion( "659.86137") AnnotationAssertion( "OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O") AnnotationAssertion( "CHEBI:10603") AnnotationAssertion( "CHEBI:11366") AnnotationAssertion( "CHEBI:12829") AnnotationAssertion( "CHEBI:12832") AnnotationAssertion( "CHEBI:19200") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2201952") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-86-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3465") AnnotationAssertion( "KEGG:C01204") AnnotationAssertion( "MetaCyc:HEXAKISPHOSPHATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11217149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11545369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12070948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12162428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12816787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12949395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15325752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15743020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15918884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15952339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15998131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16438310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17162330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18536177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19331859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21292245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22023391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6095072") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2201952") AnnotationAssertion( "Wikipedia:Phytic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "myo-Inositol hexakisphosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "myo-inositol hexakis(dihydrogen phosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1D-myo-Inositol hexakisphosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Inosithexaphosphorsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phytate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phytic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Phytine") AnnotationAssertion(Annotation( "ChemIDplus") "Saeure des phytins") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide fytique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido fitico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum fyticum") AnnotationAssertion(Annotation( "ChEBI") "myo-inositol 1,2,3,4,5,6-hexakisphosphate") AnnotationAssertion( "CHEBI:17401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol hexakisphosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoacylglycerol) AnnotationAssertion( "A glyceride in which any one of the R groups (position not specified) is an acyl group while the remaining two R groups can be either H or alkyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7O4R") AnnotationAssertion( "89.070") AnnotationAssertion( "89.02387") AnnotationAssertion( "C(O*)C(O*)CO*") AnnotationAssertion( "CHEBI:14613") AnnotationAssertion( "CHEBI:18994") AnnotationAssertion( "CHEBI:2465") AnnotationAssertion( "CHEBI:25377") AnnotationAssertion( "KEGG:C15590") AnnotationAssertion( "MetaCyc:Monoacylglycerols") AnnotationAssertion( "Wikipedia:Monoglyceride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monoacylglycerol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acylglycerol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monoglyceride") AnnotationAssertion(Annotation( "UniProt") "a monoacylglycerol") AnnotationAssertion(Annotation( "ChEBI") "mono-O-acylglycerols") AnnotationAssertion(Annotation( "LIPID_MAPS") "monoacylglycerols") AnnotationAssertion(Annotation( "ChEBI") "monoglycerides") AnnotationAssertion( "CHEBI:17408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoacylglycerol") SubClassOf( ) # Class: (Menthyl lactate) AnnotationAssertion( "0") AnnotationAssertion( "C13H24O3") AnnotationAssertion( "InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3") AnnotationAssertion( "UJNOLBSYLSYIBM-UHFFFAOYSA-N") AnnotationAssertion( "228.332") AnnotationAssertion( "228.17254") AnnotationAssertion( "O(C1C(CCC(C1)C)C(C)C)C(=O)C(O)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17162-29-7") AnnotationAssertion( "Chemspider:26381") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:174175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Menthyl lactate") SubClassOf( ) # Class: (valeric acid) AnnotationAssertion( "A straight-chain saturated fatty acid containing five carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)") AnnotationAssertion( "NQPDZGIKBAWPEJ-UHFFFAOYSA-N") AnnotationAssertion( "102.13170") AnnotationAssertion( "102.06808") AnnotationAssertion( "CCCCC(O)=O") AnnotationAssertion( "CHEBI:113448") AnnotationAssertion( "CHEBI:27263") AnnotationAssertion( "CHEBI:27264") AnnotationAssertion( "CHEBI:43606") AnnotationAssertion( "CHEBI:44803") AnnotationAssertion( "CHEBI:7980") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969454") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-52-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:109-52-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-52-4") AnnotationAssertion( "DrugBank:DB02406") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26714") AnnotationAssertion( "HMDB:HMDB0000892") AnnotationAssertion( "KEGG:C00803") AnnotationAssertion( "KNApSAcK:C00001208") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010005") AnnotationAssertion( "PDBeChem:LEA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20507156") AnnotationAssertion( "PPDB:3130") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969454") AnnotationAssertion( "Wikipedia:Valeric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Valeric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-butanecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-butanecarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]3-COOH") AnnotationAssertion(Annotation( "PDBeChem") "PENTANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Valerate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Valerianic acid") AnnotationAssertion(Annotation( "ChEBI") "Valeriansaeure") AnnotationAssertion(Annotation( "ChEBI") "n-BuCOOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Pentanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Valeric acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-pentanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-valeric acid") AnnotationAssertion(Annotation( "ChEBI") "pentoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "propylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "valeric acid, normal") AnnotationAssertion( "CHEBI:17418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valeric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Hexyl decanoate) AnnotationAssertion( "0") AnnotationAssertion( "C16H32O2") AnnotationAssertion( "InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3") AnnotationAssertion( "DGPNTCACXCHFDI-UHFFFAOYSA-N") AnnotationAssertion( "256.430") AnnotationAssertion( "256.24023") AnnotationAssertion( "O(CCCCCC)C(=O)CCCCCCCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10448-26-7") AnnotationAssertion( "Chemspider:74572") AnnotationAssertion( "HMDB:HMDB0032324") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010456") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "hexyl decanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:174368") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hexyl decanoate") SubClassOf( ) # Class: (cyanocob(III)alamin) AnnotationAssertion( "A complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12.") AnnotationAssertion( "0") AnnotationAssertion( "C63H88CoN14O14P") AnnotationAssertion( "InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1") AnnotationAssertion( "RMRCNWBMXRMIRW-WZHZPDAFSA-L") AnnotationAssertion( "1355.36520") AnnotationAssertion( "1354.56740") AnnotationAssertion( "[H][C@@]1(C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@]3([H])N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457(C#N)[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O") AnnotationAssertion( "CHEBI:14041") AnnotationAssertion( "CHEBI:23435") AnnotationAssertion( "CHEBI:3979") AnnotationAssertion( "CHEBI:48820") AnnotationAssertion( "CHEBI:60496") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-19-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-19-9") AnnotationAssertion( "DrugBank:DB00115") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:249901") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:457955") AnnotationAssertion( "KEGG:C02823") AnnotationAssertion( "KEGG:D00166") AnnotationAssertion( "KNApSAcK:C00001534") AnnotationAssertion( "PDBeChem:CNC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29286160") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanocob(III)alamin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyanocob(III)alamin") AnnotationAssertion(Annotation( "UniProt") "cyanocob(III)alamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "CN-Cbl") AnnotationAssertion(Annotation( "PDBeChem") "CO-CYANOCOBALAMIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicopac") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin B12 complex") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cyanocobalamin") AnnotationAssertion(Annotation( "CBN") "vitamin B-12") AnnotationAssertion( "CHEBI:17439") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanocob(III)alamin") SubClassOf( ) SubClassOf( ) # Class: (chlorite) AnnotationAssertion( "-1") AnnotationAssertion( "ClO2") AnnotationAssertion( "InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1") AnnotationAssertion( "QBWCMBCROVPCKQ-UHFFFAOYSA-M") AnnotationAssertion( "67.45150") AnnotationAssertion( "66.95923") AnnotationAssertion( "[O-]Cl=O") AnnotationAssertion( "CHEBI:13971") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14998-27-7") AnnotationAssertion(Annotation( "IUPAC") "chlorite") AnnotationAssertion(Annotation( "UniProt") "chlorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidochlorate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ClO2(-)") AnnotationAssertion(Annotation( "ChEBI") "[ClO2](-)") AnnotationAssertion( "CHEBI:17441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (geraniol) AnnotationAssertion( "A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+") AnnotationAssertion( "GLZPCOQZEFWAFX-JXMROGBWSA-N") AnnotationAssertion( "154.24932") AnnotationAssertion( "154.13577") AnnotationAssertion( "CC(C)=CCC\\C(C)=C\\CO") AnnotationAssertion( "CHEBI:14297") AnnotationAssertion( "CHEBI:24219") AnnotationAssertion( "CHEBI:5329") AnnotationAssertion( "BPDB:2374") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1722456") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-24-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-24-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-24-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185248") AnnotationAssertion( "KEGG:C01500") AnnotationAssertion( "KNApSAcK:C00000845") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102010016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18824010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20573166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23102596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23108028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23168261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23200656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23399806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23415329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23499697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23510343") AnnotationAssertion( "VSDB:2374") AnnotationAssertion( "Wikipedia:Geraniol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3,7-dimethylocta-2,6-dien-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Geraniol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(2E)-3,7-dimethyl-2,6-octadien-1-ol") AnnotationAssertion(Annotation( "UniProt") "(2E)-geraniol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-3,7-dimethyl-2,6-octadien-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-geraniol") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-nerol") AnnotationAssertion(Annotation( "ChemIDplus") "2-trans-3,7-Dimethyl-2,6-octadien-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-dimethyl-trans-2,6-octadien-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "geranyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "lemonol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "t-geraniol") AnnotationAssertion(Annotation( "ChemIDplus") "trans-3,7-dimethyl-2,6-octadien-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "trans-geraniol") AnnotationAssertion( "CHEBI:17447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "geraniol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clenbuterol) AnnotationAssertion( "A substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18Cl2N2O") AnnotationAssertion( "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3") AnnotationAssertion( "STJMRWALKKWQGH-UHFFFAOYSA-N") AnnotationAssertion( "277.19000") AnnotationAssertion( "276.07962") AnnotationAssertion( "CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1076467") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37148-27-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:37148-27-9") AnnotationAssertion( "DrugBank:DB01407") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:673") AnnotationAssertion( "KEGG:D07713") AnnotationAssertion( "LINCS:LSM-5144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22071161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22241580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22341861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22447758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22505058") AnnotationAssertion( "Patent:US3536712") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1076467") AnnotationAssertion( "VSDB:1884") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol") AnnotationAssertion(Annotation( "ChEMBL") "CLENBUTEROL") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-clenbuterol") AnnotationAssertion(Annotation( "ChEMBL") "1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clenbuterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clenbuterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clenbuterolum") AnnotationAssertion( "CHEBI:174690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clenbuterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldehyde) AnnotationAssertion( "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") AnnotationAssertion( "29.01800") AnnotationAssertion( "29.00274") AnnotationAssertion( "[H]C([*])=O") AnnotationAssertion( "CHEBI:13432") AnnotationAssertion( "CHEBI:13753") AnnotationAssertion( "CHEBI:13805") AnnotationAssertion( "CHEBI:13806") AnnotationAssertion( "CHEBI:22291") AnnotationAssertion( "CHEBI:2554") AnnotationAssertion( "CHEBI:8750") AnnotationAssertion( "KEGG:C00071") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aldehyde") AnnotationAssertion(Annotation( "ChEBI") "aldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehydes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aldehyd") AnnotationAssertion(Annotation( "IUPAC") "RC(=O)H") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RCHO") AnnotationAssertion(Annotation( "ChEBI") "aldehido") AnnotationAssertion(Annotation( "ChEBI") "aldehidos") AnnotationAssertion(Annotation( "ChEBI") "aldehydes") AnnotationAssertion(Annotation( "ChEBI") "aldehydum") AnnotationAssertion(Annotation( "UniProt") "an aldehyde") AnnotationAssertion( "CHEBI:17478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-atropine) AnnotationAssertion( "An atropine with a 2S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1") AnnotationAssertion( "RKUNBYITZUJHSG-FXUDXRNXSA-N") AnnotationAssertion( "289.36946") AnnotationAssertion( "289.16779") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1") AnnotationAssertion( "CHEBI:13124") AnnotationAssertion( "CHEBI:21331") AnnotationAssertion( "CHEBI:44734") AnnotationAssertion( "CHEBI:6247") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91259") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:101-31-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:101-31-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:101-31-5") AnnotationAssertion( "DrugBank:DB00424") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1402") AnnotationAssertion( "KEGG:C02046") AnnotationAssertion( "KEGG:D00147") AnnotationAssertion( "KNApSAcK:C00002293") AnnotationAssertion( "PDBeChem:OIN") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:91259") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-atropine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-hyoscyamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-hyoscyamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Daturine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Duboisine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Hyoscyamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Tropine tropate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") "hyoscyamine") AnnotationAssertion(Annotation( "ChemIDplus") "l-hyoscyamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tropine, (-)-tropate") AnnotationAssertion( "CHEBI:17486") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-atropine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycolic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O3") AnnotationAssertion( "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)") AnnotationAssertion( "AEMRFAOFKBGASW-UHFFFAOYSA-N") AnnotationAssertion( "76.05136") AnnotationAssertion( "76.01604") AnnotationAssertion( "OCC(O)=O") AnnotationAssertion( "CHEBI:24390") AnnotationAssertion( "CHEBI:42865") AnnotationAssertion( "CHEBI:5475") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-14-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-14-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-14-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4645") AnnotationAssertion( "HMDB:HMDB0000115") AnnotationAssertion( "KEGG:C00160") AnnotationAssertion( "KNApSAcK:C00007461") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050148") AnnotationAssertion( "MetaCyc:GLYCOLLATE") AnnotationAssertion( "PDBeChem:GOA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14585457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15662707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15716481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15716482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18498500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19025792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21950544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22044748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22128110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22360337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22421647") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209322") AnnotationAssertion( "Wikipedia:Glycolic_acid") AnnotationAssertion(Annotation( "PDBeChem") "GLYCOLIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycolic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxyacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Hydroxyethanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Glycollic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HOCH2COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxyacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxyethanoic acid") AnnotationAssertion(Annotation( "HMDB") "alpha-Hydroxyacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxyacetic acid") AnnotationAssertion( "CHEBI:17497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycolic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanide) AnnotationAssertion( "A pseudohalide anion that is the conjugate base of hydrogen cyanide.") AnnotationAssertion( "-1") AnnotationAssertion( "CN") AnnotationAssertion( "InChI=1S/CN/c1-2/q-1") AnnotationAssertion( "XFXPMWWXUTWYJX-UHFFFAOYSA-N") AnnotationAssertion( "26.01740") AnnotationAssertion( "26.00362") AnnotationAssertion( "[C-]#N") AnnotationAssertion( "CHEBI:14038") AnnotationAssertion( "CHEBI:3969") AnnotationAssertion( "CHEBI:41780") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900509") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-12-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-12-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-12-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:89") AnnotationAssertion( "HMDB:HMDB0002084") AnnotationAssertion( "KEGG:C00177") AnnotationAssertion( "MetaCyc:CPD-13584") AnnotationAssertion( "PDBeChem:CYN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11386635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14871577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17554165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7839575") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1900509") AnnotationAssertion( "Wikipedia:Cyanide") AnnotationAssertion(Annotation( "ChEBI") "Cyanide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitridocarbonate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CN(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CN-") AnnotationAssertion(Annotation( "PDBeChem") "CYANIDE ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prussiate") AnnotationAssertion(Annotation( "ChEBI") "Zyanid") AnnotationAssertion( "CHEBI:17514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alditol) AnnotationAssertion( "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group).") AnnotationAssertion( "0") AnnotationAssertion( "(CH2O)nC2H6O2") AnnotationAssertion( "CHEBI:13754") AnnotationAssertion( "CHEBI:22298") AnnotationAssertion( "CHEBI:2556") AnnotationAssertion( "KEGG:C00717") AnnotationAssertion( "Wikipedia:Glycerin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alditol") AnnotationAssertion(Annotation( "UniProt") "alditol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sugar alcohol") AnnotationAssertion(Annotation( "ChEBI") "alditols") AnnotationAssertion( "CHEBI:17522") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alditol") SubClassOf( ) SubClassOf( ) # Class: (hydrogencarbonate) AnnotationAssertion( "The carbon oxoanion resulting from the removal of a proton from carbonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "CHO3") AnnotationAssertion( "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1") AnnotationAssertion( "BVKZGUZCCUSVTD-UHFFFAOYSA-M") AnnotationAssertion( "61.01684") AnnotationAssertion( "60.99312") AnnotationAssertion( "OC([O-])=O") AnnotationAssertion( "CHEBI:13363") AnnotationAssertion( "CHEBI:22863") AnnotationAssertion( "CHEBI:40961") AnnotationAssertion( "CHEBI:5589") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903504") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-52-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49249") AnnotationAssertion( "HMDB:HMDB0000595") AnnotationAssertion( "KEGG:C00288") AnnotationAssertion( "MetaCyc:HCO3") AnnotationAssertion( "PDBeChem:BCT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17215880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17505962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18439416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28732801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29150416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29460248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29466234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4208463") AnnotationAssertion( "Wikipedia:Bicarbonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogencarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(trioxidocarbonate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogencarbonate") AnnotationAssertion(Annotation( "UniProt") "hydrogencarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogencarbonate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentrioxocarbonate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentrioxocarbonate(IV)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidocarbonate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acid carbonate") AnnotationAssertion(Annotation( "PDBeChem") "BICARBONATE ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bicarbonate") AnnotationAssertion(Annotation( "IUPAC") "HCO3(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HCO3-") AnnotationAssertion(Annotation( "IUPAC") "[CO2(OH)](-)") AnnotationAssertion(Annotation( "PDBeChem") "hydrogen carbonate") AnnotationAssertion( "CHEBI:17544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogencarbonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alginic acid) AnnotationAssertion( "A linear copolymer macromolecule composed of homopolymeric blocks of 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues, covalently linked together in different sequences or blocks.") AnnotationAssertion( "0") AnnotationAssertion( "(C12H16O13)n") AnnotationAssertion( "(C6H8O6)n.H2O") AnnotationAssertion( "CHEBI:11097") AnnotationAssertion( "CHEBI:18823") AnnotationAssertion( "CHEBI:22308") AnnotationAssertion( "CHEBI:271") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8192143") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-32-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-32-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9005-32-7") AnnotationAssertion( "KEGG:C01768") AnnotationAssertion( "KEGG:D02324") AnnotationAssertion( "KEGG:G10593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25449544") AnnotationAssertion( "Wikipedia:Alginic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alginic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Alginate)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(Alginate)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alginate") AnnotationAssertion(Annotation( "ChemIDplus") "Norgine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alginic acid") AnnotationAssertion( "CHEBI:17548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alginic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-aminolevulinic acid) AnnotationAssertion( "The simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO3") AnnotationAssertion( "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)") AnnotationAssertion( "ZGXJTSGNIOSYLO-UHFFFAOYSA-N") AnnotationAssertion( "131.12990") AnnotationAssertion( "131.05824") AnnotationAssertion( "NCC(=O)CCC(O)=O") AnnotationAssertion( "CHEBI:2034") AnnotationAssertion( "CHEBI:20547") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1759139") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-60-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-60-5") AnnotationAssertion( "DrugBank:DB00855") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:166") AnnotationAssertion( "HMDB:HMDB0001149") AnnotationAssertion( "KEGG:C00430") AnnotationAssertion( "KEGG:D07567") AnnotationAssertion( "KNApSAcK:C00007378") AnnotationAssertion( "LINCS:LSM-5677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11303952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15756058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15996585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18982627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19378778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22378066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22700502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23242333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23291627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23299429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23307195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23339045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7890117") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1759139") AnnotationAssertion( "Wikipedia:Aminolevulinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-4-oxopentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-ALA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Amino-4-oxopentanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Amino-4-oxovaleric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Aminolevulinate") AnnotationAssertion(Annotation( "ChemIDplus") "aminolevulinic acid") AnnotationAssertion(Annotation( "ChEBI") "dALA") AnnotationAssertion(Annotation( "ChEBI") "delta-ALA") AnnotationAssertion(Annotation( "ChemIDplus") "delta-aminolevulinic acid") AnnotationAssertion( "CHEBI:17549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-aminolevulinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-phosphoethanolamine) AnnotationAssertion( "The ethanolamine mono-ester of phosphoric acid, and a metabolite of phospholipid metabolism. This phosphomonoester shows strong structural similarity to the inhibitory neurotransmitter GABA, and is decreased in post-mortem Alzheimer's disease brain.") AnnotationAssertion( "0") AnnotationAssertion( "C2H8NO4P") AnnotationAssertion( "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)") AnnotationAssertion( "SUHOOTKUPISOBE-UHFFFAOYSA-N") AnnotationAssertion( "141.06302") AnnotationAssertion( "141.01909") AnnotationAssertion( "NCCOP(O)(O)=O") AnnotationAssertion( "CHEBI:12694") AnnotationAssertion( "CHEBI:14224") AnnotationAssertion( "CHEBI:14814") AnnotationAssertion( "CHEBI:23980") AnnotationAssertion( "CHEBI:44681") AnnotationAssertion( "CHEBI:4881") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1758916") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1071-23-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1071-23-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1071-23-4") AnnotationAssertion( "DrugBank:DB01738") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:663022") AnnotationAssertion( "KEGG:C00346") AnnotationAssertion( "MetaCyc:PHOSPHORYL-ETHANOLAMINE") AnnotationAssertion( "PDBeChem:OPE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1112054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7791524") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1758916") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoethyl dihydrogen phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Phosphoethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-amino-ethanol dihydrogen phosphate") AnnotationAssertion(Annotation( "ChEBI") "2-amino-ethanol phosphate") AnnotationAssertion(Annotation( "ChEBI") "EAP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethanolamine phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Phosphorylethanolamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "O-phosphocolamine") AnnotationAssertion(Annotation( "ChEBI") "OPE") AnnotationAssertion(Annotation( "ChEBI") "PE") AnnotationAssertion(Annotation( "ChEBI") "PEA") AnnotationAssertion(Annotation( "ChEBI") "PETN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphoethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "colamine phosphate") AnnotationAssertion(Annotation( "ChEBI") "colamine phosphoric acid") AnnotationAssertion(Annotation( "ChEBI") "colaminphosphoric acid") AnnotationAssertion(Annotation( "ChEBI") "ethanolamine O-phosphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethanolamine O-phosphate") AnnotationAssertion(Annotation( "ChEBI") "ethanolamine acid phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "mono(2-aminoethyl) phosphate") AnnotationAssertion(Annotation( "ChEBI") "monoaminoethyl phosphate") AnnotationAssertion(Annotation( "ChEBI") "pEtN") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid 2-aminoethyl phenyl ester") AnnotationAssertion(Annotation( "ChEBI") "phosphoryl-ethanolamine") AnnotationAssertion( "CHEBI:17553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-phosphoethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-cysteine) AnnotationAssertion( "An optically active form of cysteine having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "XUJNEKJLAYXESH-REOHCLBHSA-N") AnnotationAssertion( "121.15800") AnnotationAssertion( "121.01975") AnnotationAssertion( "N[C@@H](CS)C(O)=O") AnnotationAssertion( "CHEBI:13095") AnnotationAssertion( "CHEBI:21261") AnnotationAssertion( "CHEBI:41227") AnnotationAssertion( "CHEBI:41700") AnnotationAssertion( "CHEBI:41768") AnnotationAssertion( "CHEBI:41781") AnnotationAssertion( "CHEBI:41811") AnnotationAssertion( "CHEBI:6207") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721408") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-90-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-90-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52-90-4") AnnotationAssertion( "DrugBank:DB00151") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:769") AnnotationAssertion( "ECMDB:ECMDB00574") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49991") AnnotationAssertion( "HMDB:HMDB0000574") AnnotationAssertion( "KEGG:C00097") AnnotationAssertion( "KEGG:D00026") AnnotationAssertion( "KNApSAcK:C00001351") AnnotationAssertion( "MetaCyc:CYS") AnnotationAssertion( "PDBeChem:CYS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11732994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13761469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721408") AnnotationAssertion( "Wikipedia:Cysteine") AnnotationAssertion( "YMDB:YMDB00046") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Cysteine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-cysteine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-amino-3-mercaptopropanoic acid") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-sulfanylpropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-2-amino-3-mercaptopropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "C") AnnotationAssertion(Annotation( "PDBeChem") "CYSTEINE") AnnotationAssertion(Annotation( "ChEBI") "Cys") AnnotationAssertion(Annotation( "ChEBI") "E 920") AnnotationAssertion(Annotation( "ChEBI") "E-920") AnnotationAssertion(Annotation( "ChEBI") "E920") AnnotationAssertion(Annotation( "PDBeChem") "FREE CYSTEINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2-Amino-3-mercaptopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Cystein") AnnotationAssertion(Annotation( "ChEBI") "L-Zystein") AnnotationAssertion( "CHEBI:17561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cytidine) AnnotationAssertion( "A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N3O5") AnnotationAssertion( "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "UHDGCWIWMRVCDJ-XVFCMESISA-N") AnnotationAssertion( "243.21674") AnnotationAssertion( "243.08552") AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1") AnnotationAssertion( "CHEBI:14063") AnnotationAssertion( "CHEBI:23515") AnnotationAssertion( "CHEBI:4053") AnnotationAssertion( "CHEBI:41649") AnnotationAssertion( "CHEBI:41686") AnnotationAssertion( "CHEBI:41704") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89173") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-46-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-46-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-46-3") AnnotationAssertion( "DrugBank:DB02097") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:84763") AnnotationAssertion( "HMDB:HMDB0000089") AnnotationAssertion( "KEGG:C00475") AnnotationAssertion( "KEGG:D07769") AnnotationAssertion( "MetaCyc:CYTIDINE") AnnotationAssertion( "PDBeChem:CTN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12591866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15621516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19194376") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89173") AnnotationAssertion( "Wikipedia:Cytidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cytidine") AnnotationAssertion(Annotation( "UniProt") "cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-beta-D-Ribofuranosylcytosine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1beta-D-ribofuranosylcytosine") AnnotationAssertion(Annotation( "PDBeChem") "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE") AnnotationAssertion(Annotation( "ChEBI") "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone") AnnotationAssertion(Annotation( "CBN") "Cyd") AnnotationAssertion(Annotation( "ChEBI") "Cytidin") AnnotationAssertion(Annotation( "HMDB") "Cytosine riboside") AnnotationAssertion(Annotation( "ChEBI") "Zytidin") AnnotationAssertion(Annotation( "HMDB") "cytosine-1beta-D-Ribofuranoside") AnnotationAssertion( "CHEBI:17562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalate(2-)) AnnotationAssertion( "A phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C8H4O4") AnnotationAssertion( "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2") AnnotationAssertion( "XNGIFLGASWRNHJ-UHFFFAOYSA-L") AnnotationAssertion( "164.11496") AnnotationAssertion( "164.01206") AnnotationAssertion( "[O-]C(=O)c1ccccc1C([O-])=O") AnnotationAssertion( "CHEBI:14831") AnnotationAssertion( "CHEBI:26090") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3906509") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3198-29-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3530") AnnotationAssertion( "KEGG:C01606") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3906509") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0181") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-benzenedicarboxylate") AnnotationAssertion(Annotation( "UniProt") "phthalate") AnnotationAssertion( "CHEBI:17563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uracil) AnnotationAssertion( "A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4N2O2") AnnotationAssertion( "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)") AnnotationAssertion( "ISAKRJDGNUQOIC-UHFFFAOYSA-N") AnnotationAssertion( "112.08684") AnnotationAssertion( "112.02728") AnnotationAssertion( "O=c1cc[nH]c(=O)[nH]1") AnnotationAssertion( "CHEBI:15288") AnnotationAssertion( "CHEBI:27210") AnnotationAssertion( "CHEBI:46375") AnnotationAssertion( "CHEBI:9882") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:606623") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-22-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-22-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:66-22-8") AnnotationAssertion( "DrugBank:DB03419") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2896") AnnotationAssertion( "HMDB:HMDB0000300") AnnotationAssertion( "KEGG:C00106") AnnotationAssertion( "KEGG:D00027") AnnotationAssertion( "KNApSAcK:C00001513") AnnotationAssertion( "MetaCyc:URACIL") AnnotationAssertion( "PDBeChem:URA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11279060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12855717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15274295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16834123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18533995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18815805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19175333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22020693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22074393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22120518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22171528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22237209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22299724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22447672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22483865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22567906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22685418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606623") AnnotationAssertion( "Wikipedia:Uracil") AnnotationAssertion(Annotation( "PDBeChem") "URACIL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uracil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "UniProt") "uracil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4(1H,3H)-pyrimidinedione") AnnotationAssertion(Annotation( "HMDB") "2,4-Dioxopyrimidine") AnnotationAssertion(Annotation( "HMDB") "2,4-Pyrimidinedione") AnnotationAssertion(Annotation( "ChEBI") "U") AnnotationAssertion(Annotation( "CBN") "Ura") AnnotationAssertion(Annotation( "ChEBI") "Urazil") AnnotationAssertion( "CHEBI:17568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uracil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycyrrhetinate) AnnotationAssertion( "-1") AnnotationAssertion( "C30H45O4") AnnotationAssertion( "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1") AnnotationAssertion( "MPDGHEJMBKOTSU-YKLVYJNSSA-M") AnnotationAssertion( "469.67590") AnnotationAssertion( "469.33233") AnnotationAssertion( "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O") AnnotationAssertion( "CHEBI:14366") AnnotationAssertion( "CHEBI:24415") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1449-05-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:471-53-4") AnnotationAssertion( "KEGG:C02283") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-hydroxy-11-oxoolean-12-en-30-oate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhetinate") AnnotationAssertion(Annotation( "UniProt") "glycyrrhetinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:17573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycyrrhetinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (toluene) AnnotationAssertion( "The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8") AnnotationAssertion( "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3") AnnotationAssertion( "YXFVVABEGXRONW-UHFFFAOYSA-N") AnnotationAssertion( "92.13842") AnnotationAssertion( "92.06260") AnnotationAssertion( "Cc1ccccc1") AnnotationAssertion( "CHEBI:15248") AnnotationAssertion( "CHEBI:27022") AnnotationAssertion( "CHEBI:44023") AnnotationAssertion( "CHEBI:9624") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635760") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-88-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-88-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-88-3") AnnotationAssertion( "DrugBank:DB01900") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2456") AnnotationAssertion( "KEGG:C01455") AnnotationAssertion( "PDBeChem:MBN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11182169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11314682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11846266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11991009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12062755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12213539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12237258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12784113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12876426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14512097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14559343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14605898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15015825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15019953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15119846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15193425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15567510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15695158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15796064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16316648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16348226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16601996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17145141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17175136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17497535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17725881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18397809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18832024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19261054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19384711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19429395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19635754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19765629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19825861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19928203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19969016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20347282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20837561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21430649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21655021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21731073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21802510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21840036") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635760") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0114") AnnotationAssertion( "Wikipedia:Toluene") AnnotationAssertion(Annotation( "PDBeChem") "TOLUENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Toluene") AnnotationAssertion(Annotation( "ChEBI") "toluene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "toluene") AnnotationAssertion(Annotation( "UniProt") "toluene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Toluen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Toluol") AnnotationAssertion(Annotation( "PDBeChem") "methylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "phenylmethane") AnnotationAssertion( "CHEBI:17578") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toluene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-carotene) AnnotationAssertion( "A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid.") AnnotationAssertion( "0") AnnotationAssertion( "C40H56") AnnotationAssertion( "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+") AnnotationAssertion( "OENHQHLEOONYIE-JLTXGRSLSA-N") AnnotationAssertion( "536.87264") AnnotationAssertion( "536.43820") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C") AnnotationAssertion( "CHEBI:10355") AnnotationAssertion( "CHEBI:12392") AnnotationAssertion( "CHEBI:22834") AnnotationAssertion( "CHEBI:40987") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1917416") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7235-40-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7235-40-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7235-40-7") AnnotationAssertion( "COMe:MOL000093") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:345") AnnotationAssertion( "HMDB:HMDB0000561") AnnotationAssertion( "KEGG:C02094") AnnotationAssertion( "KEGG:D03101") AnnotationAssertion( "KNApSAcK:C00000919") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070000") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070001") AnnotationAssertion( "MetaCyc:CPD1F-129") AnnotationAssertion( "PDBeChem:BCR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11171227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11182771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11332447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11359610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11382814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11567548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11677037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11714348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11962062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12081834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12891827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14658721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14764912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14976384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14997360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15113067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15333155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15695449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15789045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15909543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15949680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15949683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16036331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16087476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16338959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16563447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17004738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17625873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17708644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17851775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18429004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18766464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18767554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18794175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19480350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19574250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19669835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19703237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19852884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19888275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19896667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19937581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20074992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20515074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22309480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22489215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575730") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1917416") AnnotationAssertion( "Wikipedia:Beta_Carotene") AnnotationAssertion(Annotation( "PDBeChem") "BETA-CAROTENE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta,beta-carotene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "all-trans-beta-carotene") AnnotationAssertion(Annotation( "UniProt") "all-trans-beta-carotene") AnnotationAssertion(Annotation( "ChEBI") "beta-Karotin") AnnotationAssertion( "CHEBI:17579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-carotene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linalool) AnnotationAssertion( "A monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3") AnnotationAssertion( "CDOSHBSSFJOMGT-UHFFFAOYSA-N") AnnotationAssertion( "154.24930") AnnotationAssertion( "154.13577") AnnotationAssertion( "CC(C)=CCCC(C)(O)C=C") AnnotationAssertion( "CHEBI:11712") AnnotationAssertion( "CHEBI:1417") AnnotationAssertion( "CHEBI:19917") AnnotationAssertion( "BPDB:2150") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1362385") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-70-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:78-70-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-70-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:406448") AnnotationAssertion( "HMDB:HMDB0036100") AnnotationAssertion( "KEGG:C03985") AnnotationAssertion( "KNApSAcK:C00003047") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102010004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18695915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24570447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24758511") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1362385") AnnotationAssertion( "VSDB:2150") AnnotationAssertion( "Wikipedia:Linalool") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethylocta-1,6-dien-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Linalool") AnnotationAssertion(Annotation( "UniProt") "linalool") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6-dimethylocta-2,7-dien-6-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,7-Dimethylocta-1,6-dien-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-linalool") AnnotationAssertion(Annotation( "ChemIDplus") "linalyl alcohol") AnnotationAssertion( "CHEBI:17580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linalool") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octane) AnnotationAssertion( "A straight chain alkane composed of 8 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C8H18") AnnotationAssertion( "InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3") AnnotationAssertion( "TVMXDCGIABBOFY-UHFFFAOYSA-N") AnnotationAssertion( "114.22852") AnnotationAssertion( "114.14085") AnnotationAssertion( "CCCCCCCC") AnnotationAssertion( "CHEBI:14680") AnnotationAssertion( "CHEBI:25465") AnnotationAssertion( "CHEBI:25645") AnnotationAssertion( "CHEBI:44621") AnnotationAssertion( "CHEBI:7723") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1696875") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-65-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-65-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-65-9") AnnotationAssertion( "DrugBank:DB02440") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82412") AnnotationAssertion( "HMDB:HMDB0001485") AnnotationAssertion( "KEGG:C01387") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000002") AnnotationAssertion( "MetaCyc:CPD-148") AnnotationAssertion( "PDBeChem:OCT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11255151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24354334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696875") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0044") AnnotationAssertion( "Wikipedia:Octane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octane") AnnotationAssertion(Annotation( "UniProt") "octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]6-CH3") AnnotationAssertion(Annotation( "PDBeChem") "N-OCTANE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Oktan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Octane") AnnotationAssertion(Annotation( "ChEBI") "n-Oktan") AnnotationAssertion( "CHEBI:17590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gemcitabine) AnnotationAssertion( "A 2'-deoxycytidine having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine is used in the treatment of various carcinomas, particularly non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11F2N3O4") AnnotationAssertion( "InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1") AnnotationAssertion( "SDUQYLNIPVEERB-QPPQHZFASA-N") AnnotationAssertion( "263.19810") AnnotationAssertion( "263.07176") AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1") AnnotationAssertion( "CHEBI:42752") AnnotationAssertion( "CHEBI:5295") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5382060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95058-81-4") AnnotationAssertion(Annotation( "DrugBank") "CAS:95058-81-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:95058-81-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:95058-81-4") AnnotationAssertion( "DrugBank:DB00441") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1283") AnnotationAssertion( "KEGG:C07650") AnnotationAssertion( "KEGG:D02368") AnnotationAssertion( "LINCS:LSM-5333") AnnotationAssertion( "PDBeChem:GEO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11034044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11061612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11088063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11122828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11132538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11142482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11221019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11356111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11374818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11489002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11504793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11510027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11585734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11595724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11807603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11859947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11901308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12057041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12057046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12057157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12115355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12142097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12520460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12571808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12722678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12722691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12743987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12761494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12798170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12917815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12954073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14606642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14653877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14720338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15131028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15160243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15221904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15282439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15297392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15637766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15744590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16001951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16041610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16080557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16143373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16149285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16317298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16500746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16555971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16584929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16807461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16807463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16894289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16905983") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17101674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17296311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17296587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17347561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17429628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17460420") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17602464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17639396") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17887663") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17939651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17941128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17987263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18035967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18050344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18086345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18166944") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18186604") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18257544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18348652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18773046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18789834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18819792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18981552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19034448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19177022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19399788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19839926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19879060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28594276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28608357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28912244") AnnotationAssertion( "Patent:EP1939198") AnnotationAssertion( "Patent:EP2108368") AnnotationAssertion( "Patent:EP2275135") AnnotationAssertion( "Patent:GB2136425") AnnotationAssertion( "Patent:US2009124797") AnnotationAssertion( "Patent:US2010111852") AnnotationAssertion( "Patent:US4808614") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5382060") AnnotationAssertion( "Wikipedia:Gemcitabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2'-deoxy-2',2'-difluorocytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2',2'-Difluorodeoxycytidine") AnnotationAssertion(Annotation( "ChemIDplus") "2'-Deoxy-2',2'-difluorocytidine") AnnotationAssertion(Annotation( "ChEMBL") "4-amino-1-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)pyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gemcitabina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gemcitabine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gemcitabinum") AnnotationAssertion( "CHEBI:175901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gemcitabine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maltooligosaccharide) AnnotationAssertion( "A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose.") AnnotationAssertion( "CHEBI:11169") AnnotationAssertion( "CHEBI:18926") AnnotationAssertion( "CHEBI:543") AnnotationAssertion( "CHEBI:64478") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1->4)-alpha-D-glucooligosaccharides") AnnotationAssertion(Annotation( "ChEBI") "maltooligosaccharides") AnnotationAssertion( "CHEBI:17593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maltooligosaccharide") SubClassOf( ) # Class: (hydroquinone) AnnotationAssertion( "A benzenediol comprising benzene core carrying two hydroxy substituents para to each other.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O2") AnnotationAssertion( "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H") AnnotationAssertion( "QIGBRXMKCJKVMJ-UHFFFAOYSA-N") AnnotationAssertion( "110.11064") AnnotationAssertion( "110.03678") AnnotationAssertion( "Oc1ccc(O)cc1") AnnotationAssertion( "CHEBI:14416") AnnotationAssertion( "CHEBI:24645") AnnotationAssertion( "CHEBI:5793") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605970") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123-31-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123-31-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:123-31-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3282") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2742") AnnotationAssertion( "HMDB:HMDB0002434") AnnotationAssertion( "KEGG:C00530") AnnotationAssertion( "KEGG:C15603") AnnotationAssertion( "KEGG:D00073") AnnotationAssertion( "KNApSAcK:C00002656") AnnotationAssertion( "MetaCyc:HYDROQUINONE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11170505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12213471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1395635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15618234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15894107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1899343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19148301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24407054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24858384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25586344") AnnotationAssertion( "PPDB:1503") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605970") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0091") AnnotationAssertion( "Wikipedia:Hydroquinone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroquinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,4-diol") AnnotationAssertion(Annotation( "UniProt") "hydroquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Dihydroxybenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzene-1,4-diol") AnnotationAssertion(Annotation( "ChemIDplus") "Eldoquin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Hydroquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxyphenol") AnnotationAssertion( "CHEBI:17594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroquinone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-aminophenol) AnnotationAssertion( "An amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NO") AnnotationAssertion( "InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2") AnnotationAssertion( "PLIKAWJENQZMHA-UHFFFAOYSA-N") AnnotationAssertion( "109.12592") AnnotationAssertion( "109.05276") AnnotationAssertion( "Nc1ccc(O)cc1") AnnotationAssertion( "CHEBI:12001") AnnotationAssertion( "CHEBI:1856") AnnotationAssertion( "CHEBI:20395") AnnotationAssertion( "CHEBI:40037") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:385836") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123-30-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123-30-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:123-30-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2926") AnnotationAssertion( "HMDB:HMDB0001169") AnnotationAssertion( "KEGG:C02372") AnnotationAssertion( "MetaCyc:CPD-259") AnnotationAssertion( "PDBeChem:4NL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1395635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7179289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:385836") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0090") AnnotationAssertion( "Wikipedia:4-Aminophenol") AnnotationAssertion(Annotation( "PDBeChem") "4-AMINOPHENOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminophenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminophenol") AnnotationAssertion(Annotation( "UniProt") "4-aminophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminobenzenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyaniline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Aminophenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxyaniline") AnnotationAssertion( "CHEBI:17602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminophenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-aldohexose) AnnotationAssertion( "Any D-aldose having a chain of six carbon atoms in the molecule.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:12990") AnnotationAssertion( "CHEBI:21038") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-aldohexoses") AnnotationAssertion( "CHEBI:17608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-aldohexose") SubClassOf( ) SubClassOf( ) # Class: (ferulic acid) AnnotationAssertion( "A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C10H10O4") AnnotationAssertion( "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+") AnnotationAssertion( "KSEBMYQBYZTDHS-HWKANZROSA-N") AnnotationAssertion( "194.18400") AnnotationAssertion( "194.05791") AnnotationAssertion( "COc1cc(\\C=C\\C(O)=O)ccc1O") AnnotationAssertion( "CHEBI:14260") AnnotationAssertion( "CHEBI:24030") AnnotationAssertion( "CHEBI:42445") AnnotationAssertion( "CHEBI:5046") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1135-24-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1135-24-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:537-98-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:537-98-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:537-98-4") AnnotationAssertion( "HMDB:HMDB0000954") AnnotationAssertion( "KEGG:C01494") AnnotationAssertion( "KNApSAcK:C00002743") AnnotationAssertion( "MetaCyc:FERULIC-ACID") AnnotationAssertion( "PDBeChem:FER") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11041377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11982438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12529986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15162367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15309442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16011737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16185284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18582080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18651237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18707110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18795822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19594750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8821508") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1570363") AnnotationAssertion( "Wikipedia:Ferulic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferulic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-4'-hydroxy-3'-methoxycinnamic acid") AnnotationAssertion(Annotation( "HMDB") "(E)-4-Hydroxy-3-methoxycinnamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-Ferulic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(4-Hydroxy-3-methoxyphenyl)propenoic acid") AnnotationAssertion(Annotation( "ChEBI") "3-methoxy-4-hydroxy-trans-cinnamic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxy-3-methoxycinnamic acid") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-3-methoxycinnamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "trans-4-Hydroxy-3-methoxycinnamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "trans-Ferulic acid") AnnotationAssertion( "CHEBI:17620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferulic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (FMN) AnnotationAssertion( "A flavin mononucleotide that is riboflavin (vitamin B2) in which the primary hydroxy group has been converted to its dihydrogen phosphate ester.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21N4O9P") AnnotationAssertion( "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1") AnnotationAssertion( "FVTCRASFADXXNN-SCRDCRAPSA-N") AnnotationAssertion( "456.344") AnnotationAssertion( "456.10462") AnnotationAssertion( "C12=NC(NC(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)=CC(=C(C3)C)C)=O)=O") AnnotationAssertion( "CHEBI:13317") AnnotationAssertion( "CHEBI:21127") AnnotationAssertion( "CHEBI:42587") AnnotationAssertion( "CHEBI:4960") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:68086") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146-17-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:146-17-8") AnnotationAssertion( "COMe:MOL000043") AnnotationAssertion( "DrugBank:DB03247") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2374") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:477717") AnnotationAssertion( "HMDB:HMDB0001520") AnnotationAssertion( "KEGG:C00061") AnnotationAssertion( "KNApSAcK:C00019686") AnnotationAssertion( "PDBeChem:FMN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13973054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23500531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23570607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion( "Patent:US2535385") AnnotationAssertion( "Patent:US2610179") AnnotationAssertion( "Patent:US2740775") AnnotationAssertion( "Patent:US3118876") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:68086") AnnotationAssertion( "Wikipedia:Flavin_mononucleotide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "FMN") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "FLAVIN MONONUCLEOTIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flavin mononucleotide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Riboflavin-5-phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "riboflavin 5'-(dihydrogen phosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "riboflavin 5'-monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "riboflavin 5'-phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "riboflavin monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "riboflavine dihydrogen phosphate") AnnotationAssertion( "CHEBI:17621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "FMN") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclomaltodextrin) AnnotationAssertion( "A cyclic oligosaccharide comprising a ring of D-glucose units linked by alpha-(1->4) glycosidic bonds.") AnnotationAssertion( "(C6H10O5)n.C18H30O15") AnnotationAssertion( "CHEBI:14056") AnnotationAssertion( "CHEBI:23488") AnnotationAssertion( "CHEBI:4020") AnnotationAssertion( "KEGG:C00973") AnnotationAssertion( "KEGG:G10546") AnnotationAssertion(Annotation( "UniProt") "cyclomaltodextrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:17623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclomaltodextrin") SubClassOf( ) SubClassOf( ) # Class: (Tocophersolan) AnnotationAssertion( "0") AnnotationAssertion( "C35H58O6") AnnotationAssertion( "InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3") AnnotationAssertion( "AOBORMOPSGHCAX-UHFFFAOYSA-N") AnnotationAssertion( "574.843") AnnotationAssertion( "574.42334") AnnotationAssertion( "O1C(CCCC(CCCC(CCCC(C)C)C)C)(CCC2=C1C(=C(C(OC(=O)CCC(OCCO)=O)=C2C)C)C)C") AnnotationAssertion( "Chemspider:64498") AnnotationAssertion( "HMDB:HMDB0034354") AnnotationAssertion( "KEGG:D06174") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "1-O-(2-hydroxyethyl) 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:176233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tocophersolan") SubClassOf( ) # Class: (kanamycin A) AnnotationAssertion( "0") AnnotationAssertion( "C18H36N4O11") AnnotationAssertion( "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1") AnnotationAssertion( "SBUJHOSQTJFQJX-NOAMYHISSA-N") AnnotationAssertion( "484.49860") AnnotationAssertion( "484.23806") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:14487") AnnotationAssertion( "CHEBI:24945") AnnotationAssertion( "CHEBI:24947") AnnotationAssertion( "CHEBI:43482") AnnotationAssertion( "CHEBI:6106") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:61647") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-01-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-01-8") AnnotationAssertion( "DrugBank:DB01172") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1519") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2044856") AnnotationAssertion( "KEGG:C01822") AnnotationAssertion( "LINCS:LSM-5261") AnnotationAssertion( "PDBeChem:KAN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22907688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24336356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24566637") AnnotationAssertion( "VSDB:1921") AnnotationAssertion( "Wikipedia:Kanamycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "PDBeChem") "KANAMYCIN A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kanamycin A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside") AnnotationAssertion(Annotation( "ChemIDplus") "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine") AnnotationAssertion( "CHEBI:17630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin A") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrate) AnnotationAssertion( "A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "NO3") AnnotationAssertion( "InChI=1S/NO3/c2-1(3)4/q-1") AnnotationAssertion( "NHNBFGGVMKEFGY-UHFFFAOYSA-N") AnnotationAssertion( "62.00490") AnnotationAssertion( "61.98837") AnnotationAssertion( "[O-][N+]([O-])=O") AnnotationAssertion( "CHEBI:14654") AnnotationAssertion( "CHEBI:44487") AnnotationAssertion( "CHEBI:71263") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587575") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14797-55-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14797-55-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1574") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:NITRATE") AnnotationAssertion( "PDBeChem:NO3") AnnotationAssertion( "Wikipedia:Nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrate") AnnotationAssertion(Annotation( "UniProt") "nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxonitrate(V)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "NITRATE ION") AnnotationAssertion(Annotation( "ChEBI") "NO3") AnnotationAssertion(Annotation( "IUPAC") "NO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[NO3](-)") AnnotationAssertion(Annotation( "ChemIDplus") "nitrate(1-)") AnnotationAssertion( "CHEBI:17632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glucose) AnnotationAssertion( "A glucose with D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:12965") AnnotationAssertion( "CHEBI:20999") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-99-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-99-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-gluco-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D(+)-glucose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-(+)-glucose") AnnotationAssertion(Annotation( "ChemIDplus") "Traubenzucker") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dextrose") AnnotationAssertion(Annotation( "ChemIDplus") "grape sugar") AnnotationAssertion( "CHEBI:17634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glucose") SubClassOf( ) SubClassOf( ) # Class: (inclisiran) AnnotationAssertion( "Inclisiran is a long-acting, synthetic small interfering RNA (siRNA) directed against PCSK9. It is indicated for the treatment of primary hypercholesterolemia (familial and non-familial) or mixed dyslipidemia in adults.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1639324-58-5") AnnotationAssertion( "DrugBank:DB14901") AnnotationAssertion( "KEGG:D11931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24094767") AnnotationAssertion( "Wikipedia:Inclisiran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ALN-60212") AnnotationAssertion(Annotation( "ChemIDplus") "ALN-PCSsc") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Leqvio") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "inclisiran") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "inclisiranum") AnnotationAssertion( "CHEBI:176399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inclisiran") SubClassOf( ) # Class: (geroprotector) AnnotationAssertion( "Any compound that supports healthy aging, slows the biological aging process, or extends lifespan.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23372317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28580190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30885572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33144142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33973253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34606237") AnnotationAssertion( "Wikipedia:Geroprotector") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-aging agent") AnnotationAssertion(Annotation( "ChEBI") "anti-aging agents") AnnotationAssertion(Annotation( "ChEBI") "anti-aging drug") AnnotationAssertion(Annotation( "ChEBI") "anti-aging drugs") AnnotationAssertion(Annotation( "ChEBI") "geroprotective agent") AnnotationAssertion(Annotation( "ChEBI") "geroprotective agents") AnnotationAssertion(Annotation( "ChEBI") "geroprotectors") AnnotationAssertion( "CHEBI:176497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "geroprotector") SubClassOf( ) # Class: (cortisol) AnnotationAssertion( "A 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the \"stress hormone\" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O5") AnnotationAssertion( "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "JYGXADMDTFJGBT-VWUMJDOOSA-N") AnnotationAssertion( "362.45990") AnnotationAssertion( "362.20932") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO") AnnotationAssertion( "CHEBI:14023") AnnotationAssertion( "CHEBI:24633") AnnotationAssertion( "CHEBI:3893") AnnotationAssertion( "CHEBI:58221") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1354819") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-23-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-23-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-23-7") AnnotationAssertion( "DrugBank:DB00741") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1388") AnnotationAssertion( "KEGG:C00735") AnnotationAssertion( "KEGG:D00088") AnnotationAssertion( "LINCS:LSM-5980") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030001") AnnotationAssertion( "PDBeChem:HCY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2268561") AnnotationAssertion( "Patent:US2602769") AnnotationAssertion( "Wikipedia:Hydrocortisone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,17,21-trihydroxypregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cortisol") AnnotationAssertion(Annotation( "UniProt") "cortisol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "11beta-hydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxycorticosterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-pregnen-11beta,17alpha,21-triol-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrocortisone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kendall's compound F") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Reichstein's substance M") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidrocortisona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydrocortisonum") AnnotationAssertion( "CHEBI:17650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cortisol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (electron acceptor) AnnotationAssertion( "A substance to which an electron may be transferred.") AnnotationAssertion( "CHEBI:14207") AnnotationAssertion( "CHEBI:14716") AnnotationAssertion( "CHEBI:7835") AnnotationAssertion( "KEGG:C02177") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "electron acceptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Elektronenakzeptor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxidized donor") AnnotationAssertion( "CHEBI:17654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "electron acceptor") SubClassOf( ) # Class: (tylosin) AnnotationAssertion( "A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae.") AnnotationAssertion( "0") AnnotationAssertion( "C46H77NO17") AnnotationAssertion( "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1") AnnotationAssertion( "WBPYTXDJUQJLPQ-VMXQISHHSA-N") AnnotationAssertion( "916.10010") AnnotationAssertion( "915.51915") AnnotationAssertion( "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC") AnnotationAssertion( "CHEBI:15275") AnnotationAssertion( "CHEBI:27172") AnnotationAssertion( "CHEBI:46150") AnnotationAssertion( "CHEBI:9787") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1401-69-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1401-69-0") AnnotationAssertion( "HMDB:HMDB0034108") AnnotationAssertion( "KEGG:C01457") AnnotationAssertion( "KEGG:D02490") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000004") AnnotationAssertion( "MetaCyc:TYLOSIN") AnnotationAssertion( "PDBeChem:TYK") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18836909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23013044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23352520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23397987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23398744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23928021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23985521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24063615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24113548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24201036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24270892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24393633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7867337") AnnotationAssertion( "Patent:US2004082524") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4651020") AnnotationAssertion( "Wikipedia:Tylosin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tylosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Tylan") AnnotationAssertion(Annotation( "ChemIDplus") "Tylocine") AnnotationAssertion(Annotation( "ChemIDplus") "Tylosin A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tilosina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tylosin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tylosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tylosinum") AnnotationAssertion( "CHEBI:17658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tylosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkylaminium) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the amino goup of any alkylamine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "H3NR") AnnotationAssertion( "17.031") AnnotationAssertion( "17.02655") AnnotationAssertion( "[NH3+][*]") AnnotationAssertion( "CHEBI:66885") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Alkylamines") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9989229") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkylamine cation") AnnotationAssertion(Annotation( "ChEBI") "alkylaminium cation") AnnotationAssertion(Annotation( "ChEBI") "alkylaminium(1+)") AnnotationAssertion(Annotation( "UniProt") "an alkylamine") AnnotationAssertion( "CHEBI:17664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleoside diphosphate) AnnotationAssertion( "0") AnnotationAssertion( "C5H11O10P2R") AnnotationAssertion( "293.083") AnnotationAssertion( "292.98274") AnnotationAssertion( "CHEBI:15046") AnnotationAssertion( "CHEBI:26557") AnnotationAssertion( "CHEBI:8845") AnnotationAssertion( "KEGG:C03723") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ribonucleoside diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside diphosphates") AnnotationAssertion( "CHEBI:17668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside diphosphate") SubClassOf( ) # Class: (vitamin C) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms.") AnnotationAssertion( "CHEBI:21241") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8088531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21885436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33916257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34064549") AnnotationAssertion( "Wikipedia:Vitamin_C") AnnotationAssertion(Annotation( "ChEBI") "Vitamin C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin C vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin C vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamina C") AnnotationAssertion(Annotation( "ChEBI") "vitamine C") AnnotationAssertion(Annotation( "ChEBI") "vitaminum C") AnnotationAssertion( "CHEBI:176783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin C") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoin) AnnotationAssertion( "A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O2") AnnotationAssertion( "InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H") AnnotationAssertion( "ISAOCJYIOMOJEB-UHFFFAOYSA-N") AnnotationAssertion( "212.24388") AnnotationAssertion( "212.08373") AnnotationAssertion( "OC(C(=O)c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:13880") AnnotationAssertion( "CHEBI:22724") AnnotationAssertion( "CHEBI:3031") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:391839") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-53-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-53-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:119-53-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4663") AnnotationAssertion( "HMDB:HMDB0032039") AnnotationAssertion( "KEGG:C01408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15828829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16107154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17399985") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:391839") AnnotationAssertion( "Wikipedia:Benzoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-1,2-diphenylethanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzoin") AnnotationAssertion(Annotation( "UniProt") "benzoin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy-1,2-diphenylethanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-2-phenylacetophenone") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-1,2-diphenylethanone") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylphenylcarbinol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Hydroxy-2-phenyl acetophenone") AnnotationAssertion(Annotation( "ChEBI") "PhCH(OH)COPh") AnnotationAssertion(Annotation( "ChEBI") "PhCOCH(OH)Ph") AnnotationAssertion(Annotation( "ChemIDplus") "Phenyl-alpha-hydroxybenzyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylbenzoyl carbinol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hydroxy-alpha-phenylacetophenone") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hydroxybenzyl phenyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxy-alpha-phenylacetophenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenyl-alpha-hydroxybenzyl ketone") AnnotationAssertion( "CHEBI:17682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tributyl citrate) AnnotationAssertion( "0") AnnotationAssertion( "C18H32O7") AnnotationAssertion( "InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3") AnnotationAssertion( "ZFOZVQLOBQUTQQ-UHFFFAOYSA-N") AnnotationAssertion( "360.447") AnnotationAssertion( "360.21480") AnnotationAssertion( "OC(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-94-1") AnnotationAssertion( "Chemspider:6261") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "tributyl 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:176825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tributyl citrate") SubClassOf( ) # Class: (vitamin B2) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called flavins that exhibit biological activity against vitamin B2 deficiency. Symptoms associated with vitamin B2 deficiency include glossitis, seborrhea, angular stomaitis, cheilosis and photophobia. The vitamers include riboflavin and its phosphate derivatives (and includes their salt, ionised and hydrate forms).") AnnotationAssertion(Annotation( "ChEBI") "vitamin B2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-2") AnnotationAssertion(Annotation( "ChEBI") "vitamins B2") AnnotationAssertion(Annotation( "ChEBI") "vitamins B2 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamins B2 vitamers") AnnotationAssertion( "CHEBI:176838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B2") SubClassOf( ) # Class: (vitamin B3) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms).") AnnotationAssertion(Annotation( "ChEBI") "vitamin B3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-3") AnnotationAssertion(Annotation( "ChEBI") "vitamin B3 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B3 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B3") AnnotationAssertion( "CHEBI:176839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B3") SubClassOf( ) # Class: (vitamin B5) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called pantothenic acids that exhibit biological activity against vitamin B5 deficiency. Deficiency of vitamin B5 is rare due to its widespread distribution in whole grain cereals, legumes and meat. Symptoms associated with vitamin B5 deficiency are difficult to asses since they are subtle and resemble those of other B vitamin deficiencies. The vitamers include (R)-pantothenic acid and its ionized and salt forms.") AnnotationAssertion(Annotation( "ChEBI") "vitamin B5") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-5") AnnotationAssertion(Annotation( "ChEBI") "vitamin B5 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B5 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B5") AnnotationAssertion( "CHEBI:176840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B5") SubClassOf( ) # Class: (vitamin B7) AnnotationAssertion( "Any member of a group of vitamers that belong to the chemical structural class called biotins that exhibit biological activity against vitamin B7 deficiency. Vitamin B7 deficiency is very rare in individuals who take a normal balanced diet. Foods rich in biotin are egg yolk, liver, cereals, vegetables (spinach, mushrooms) and rice. Symptoms associated with vitamin B7 deficiency include thinning hair, scaly skin rashes around eyes, nose and mouth, and brittle nails. The vitamers include biotin and its ionized and salt forms.") AnnotationAssertion(Annotation( "ChEBI") "vitamin B7") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-7") AnnotationAssertion(Annotation( "ChEBI") "vitamin B7 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B7 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B7") AnnotationAssertion( "CHEBI:176841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B7") SubClassOf( ) # Class: (vitamin B9) AnnotationAssertion( "Any B-vitamin that exhibits biological activity against vitamin B9 deficiency. Vitamin B9 refers to the many forms of folic acid and its derivatives, including tetrahydrofolic acid (the active form), methyltetrahydrofolate (the primary form found in blood), methenyltetrahydrofolate, folinic acid amongst others. They are present in abundance in green leafy vegetables, citrus fruits, and animal products. Lack of vitamin B9 leads to anemia, a condition in which the body cannot produce sufficient number of red blood cells. Symptoms of vitamin B9 deficiency include fatigue, muscle weakness, and pale skin.") AnnotationAssertion(Annotation( "ChEBI") "vitamin B9") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "folate vitamer") AnnotationAssertion(Annotation( "ChEBI") "folate vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-9") AnnotationAssertion(Annotation( "ChEBI") "vitamin B9 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B9 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B9") AnnotationAssertion( "CHEBI:176842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B9") SubClassOf( ) # Class: (vitamin B12) AnnotationAssertion( "Any member of a group of cobalamin vitamers that exhibit biological activity against vitamin B12 deficiency. Vitamin B12 deficiency is associated with low red blood cell count and anemia. The vitamers are found in foods such as cereals, meat, fish, and poultry. The vitamers include adenosylcobalamin, hydroxocobalamin, cyanocobalamin, aquacobalamin, nitritocobalamin and methylcobabalamin (also includes their ionized, salt and phosphate derivatives).") AnnotationAssertion(Annotation( "ChEBI") "vitamin B12") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B-12") AnnotationAssertion(Annotation( "ChEBI") "vitamin B12 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B12 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B12") AnnotationAssertion( "CHEBI:176843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B12") SubClassOf( ) # Class: (niraparib) AnnotationAssertion( "A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has S-configuration. It is a potent inhibitor of PARP1 and PARP2 (IC50 of 3.8 and 2.1 nM, respectively) and approved as a first-line maintenance treatment for women with advanced ovarian cancer after responding to platinum-based chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20N4O") AnnotationAssertion( "InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1") AnnotationAssertion( "PCHKPVIQAHNQLW-CQSZACIVSA-N") AnnotationAssertion( "320.396") AnnotationAssertion( "320.16371") AnnotationAssertion( "[H][C@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1038915-60-4") AnnotationAssertion( "Chemspider:24531930") AnnotationAssertion( "DrugBank:DB11793") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5222") AnnotationAssertion( "KEGG:D10140") AnnotationAssertion( "PDBeChem:3JD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19873981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23482742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24970803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28001384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29081841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29214031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29856239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30096696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31857852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32073931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32679152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32753559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32863940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33361107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33407715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33470063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33545804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33559417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33621324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33641880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33691564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33774805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33905671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33915252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33920140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33993885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34073147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34164503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34241562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34307148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34324028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34327724") AnnotationAssertion( "Patent:KR20100114021") AnnotationAssertion( "Wikipedia:Niraparib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-[4-(3S)-3-piperidinylphenyl]-2H-indazole-7-carboxamide") AnnotationAssertion(Annotation( "ChEBI") "2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "MK 4827") AnnotationAssertion(Annotation( "SUBMITTER") "MK-4827") AnnotationAssertion(Annotation( "ChEBI") "MK4827") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zejula") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "niraparib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "niraparibum") AnnotationAssertion( "CHEBI:176844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "niraparib") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-nicotine) AnnotationAssertion( "A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2") AnnotationAssertion( "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1") AnnotationAssertion( "SNICXCGAKADSCV-JTQLQIEISA-N") AnnotationAssertion( "162.236") AnnotationAssertion( "162.11570") AnnotationAssertion( "[H][C@]1(CCCN1C)C1=CC=CN=C1") AnnotationAssertion( "CHEBI:14653") AnnotationAssertion( "CHEBI:25536") AnnotationAssertion( "CHEBI:44268") AnnotationAssertion( "CHEBI:7562") AnnotationAssertion( "BPDB:485") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3604351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:82109") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-11-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-11-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-11-5") AnnotationAssertion( "DrugBank:DB00184") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1920") AnnotationAssertion( "HMDB:HMDB0001934") AnnotationAssertion( "KEGG:C00745") AnnotationAssertion( "KEGG:D03365") AnnotationAssertion( "KNApSAcK:C00002057") AnnotationAssertion( "LINCS:LSM-2093") AnnotationAssertion( "MetaCyc:NICOTINE") AnnotationAssertion( "PDBeChem:NCT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11209966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11322615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11406005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11719700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11768184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11821649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11851194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12575980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12692774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12769614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12850578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12971663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13590907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14674846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14761239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14975706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15019421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15027713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15251917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15276225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15380834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15502843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15527885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15707677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15734728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15826609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15894687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15902919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15960296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15963341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16059663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16212709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16333621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16370520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16496293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17023324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17206646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17292347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17350101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17498763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17504235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17525204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17560039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17683794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18380035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18383130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18490768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18683238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18685152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18805442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18922921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19100291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19100331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19287496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19389046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19448649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19465085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19850423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19954906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21521420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21636612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21822688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21945235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21947355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22129149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22218403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22265518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22377934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22529223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22530136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27951416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28187919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28391535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28574230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28641297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28678400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28683421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28686840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28698187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28700952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28704277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28710519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28711472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28714396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28718768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28718828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28726253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28735272") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:82109") AnnotationAssertion( "Wikipedia:Nicotine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-Nicotine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-nicotine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(-)-3-(1-Methyl-2-pyrrolidyl)pyridine") AnnotationAssertion(Annotation( "HMDB") "(-)-3-(N-Methylpyrrolidino)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-nicotine") AnnotationAssertion(Annotation( "HMDB") "(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(-)-nicotine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-3-(1-methylpyrrolidin-2-yl)pyridine") AnnotationAssertion(Annotation( "IUBMB") "(S)-3-(N-methylpyrrolidin-2-yl)pyridine") AnnotationAssertion(Annotation( "HMDB") "1-Methyl-2-(3-pyridyl)pyrrolidine") AnnotationAssertion(Annotation( "HMDB") "3-(1-Methyl-2-pyrollidinyl)pyridine") AnnotationAssertion(Annotation( "HMDB") "3-(1-Methylpyrrolidin-2-yl)pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(2-(N-methylpyrrolidinyl))pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(N-methylpyrollidino)pyridine") AnnotationAssertion(Annotation( "IUBMB") "L(-)-nicotine") AnnotationAssertion(Annotation( "HMDB") "L-3-(1-Methyl-2-pyrrolidyl)pyridine") AnnotationAssertion(Annotation( "HMDB") "L-Nicotine") AnnotationAssertion(Annotation( "HMDB") "Nicotine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicotine") AnnotationAssertion( "CHEBI:17688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nicotine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acyl-L-carnitine) AnnotationAssertion( "Any O-acylcarnitine in which the carnitine component has L-configuration and the acyl group is a fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14NO4R") AnnotationAssertion( "188.201") AnnotationAssertion( "188.09228") AnnotationAssertion( "C([C@@H](CC([O-])=O)OC(=O)*)[N+](C)(C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "O-fatty acyl-L-carnitine") AnnotationAssertion(Annotation( "UniProt") "a fatty acyl-L-carnitine") AnnotationAssertion( "CHEBI:176910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acyl-L-carnitine") SubClassOf( ) SubClassOf( ) # Class: (chloramphenicol) AnnotationAssertion( "An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12Cl2N2O5") AnnotationAssertion( "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1") AnnotationAssertion( "WIIZWVCIJKGZOK-RKDXNWHRSA-N") AnnotationAssertion( "323.130") AnnotationAssertion( "322.01233") AnnotationAssertion( "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O") AnnotationAssertion( "CHEBI:13965") AnnotationAssertion( "CHEBI:23106") AnnotationAssertion( "CHEBI:23108") AnnotationAssertion( "CHEBI:3603") AnnotationAssertion( "CHEBI:47327") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2225532") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-75-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-75-7") AnnotationAssertion( "Chemspider:5744") AnnotationAssertion( "DrugBank:DB00446") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:589") AnnotationAssertion( "HMDB:HMDB0014589") AnnotationAssertion( "KEGG:C00918") AnnotationAssertion( "KEGG:D00104") AnnotationAssertion( "LINCS:LSM-5256") AnnotationAssertion( "MetaCyc:CHLORAMPHENICOL") AnnotationAssertion( "PDBeChem:CLM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11468347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12217690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16659995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16897441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17217404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17692887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17963326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18559535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18657290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18794387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23142491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23317719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23395526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23494278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23512826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23698443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:657786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6653106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7040026") AnnotationAssertion( "Patent:GB795131") AnnotationAssertion( "Patent:GB796901") AnnotationAssertion( "Patent:US2483871") AnnotationAssertion( "Patent:US2483884") AnnotationAssertion( "Patent:US2483892") AnnotationAssertion( "Patent:US2839577") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:chloramphenicol") AnnotationAssertion( "VSDB:1835") AnnotationAssertion( "Wikipedia:Chloramphenicol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide") AnnotationAssertion(Annotation( "PDBeChem") "CHLORAMPHENICOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloramphenicol") AnnotationAssertion(Annotation( "UniProt") "chloramphenicol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-chloramphenicol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Amphicol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chloramex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chlorocid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chlorocol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chloromycetin") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Econochlor") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fenicol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Globenicol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Halomycetin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Oleomycetin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sificetina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chloramphenicol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chloramphenicolum") AnnotationAssertion(Annotation( "ChEBI") "chlornitromycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cloramfenicol") AnnotationAssertion(Annotation( "ChemIDplus") "laevomycetinum") AnnotationAssertion(Annotation( "ChemIDplus") "levomicetina") AnnotationAssertion(Annotation( "ChemIDplus") "levomycetin") AnnotationAssertion( "CHEBI:17698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloramphenicol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzenediol) AnnotationAssertion( "0") AnnotationAssertion( "C6H6O2") AnnotationAssertion( "110.111") AnnotationAssertion( "110.03678") AnnotationAssertion( "CHEBI:13878") AnnotationAssertion( "CHEBI:3027") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:12385-08-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12385-08-9") AnnotationAssertion( "KEGG:C01785") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzenediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzenediol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxybenzene") AnnotationAssertion( "CHEBI:17701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenediol") SubClassOf( ) # Class: (9H-xanthine) AnnotationAssertion( "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4O2") AnnotationAssertion( "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)") AnnotationAssertion( "LRFVTYWOQMYALW-UHFFFAOYSA-N") AnnotationAssertion( "152.11102") AnnotationAssertion( "152.03343") AnnotationAssertion( "O=c1[nH]c2[nH]cnc2c(=O)[nH]1") AnnotationAssertion( "CHEBI:10059") AnnotationAssertion( "CHEBI:27317") AnnotationAssertion( "CHEBI:46377") AnnotationAssertion( "BPDB:2153") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:609330") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-89-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-89-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-89-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:913730") AnnotationAssertion( "HMDB:HMDB0000292") AnnotationAssertion( "KEGG:C00385") AnnotationAssertion( "PDBeChem:XAN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:609330") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,9-dihydro-1H-purine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6-dihydroxypurine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dioxo-1,2,3,6-tetrahydropurine") AnnotationAssertion(Annotation( "ChemIDplus") "9H-purine-2,6-(1H,3H)-dione") AnnotationAssertion(Annotation( "PDBeChem") "XANTHINE") AnnotationAssertion(Annotation( "CBN") "Xan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthine") AnnotationAssertion(Annotation( "ChemIDplus") "purine-2(3H),6(1H)-dione") AnnotationAssertion(Annotation( "UniProt") "xanthine") AnnotationAssertion( "CHEBI:17712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9H-xanthine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lactose) AnnotationAssertion( "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1") AnnotationAssertion( "GUBGYTABKSRVRQ-QKKXKWKRSA-N") AnnotationAssertion( "342.297") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:10296") AnnotationAssertion( "CHEBI:10380") AnnotationAssertion( "CHEBI:14497") AnnotationAssertion( "CHEBI:22460") AnnotationAssertion( "CHEBI:22760") AnnotationAssertion( "CHEBI:25005") AnnotationAssertion( "CHEBI:27755") AnnotationAssertion( "CHEBI:613009") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1292745") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-42-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-42-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-42-3") AnnotationAssertion( "GlyGen:G74621DY") AnnotationAssertion( "GlyTouCan:G74621DY") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:882872") AnnotationAssertion( "KEGG:C00243") AnnotationAssertion( "KEGG:D00046") AnnotationAssertion( "KEGG:G10504") AnnotationAssertion( "KNApSAcK:C00001136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1292745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17329833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18300214") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19053747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19846069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19913595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20094999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20503067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20699559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20873837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20961532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21403918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2432147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2456994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28690131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28807538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6194884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7574700") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1292745") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-galactopyranosyl-(1->4)-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "lactose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-lactose") AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(Gal)1 (Glc)1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-beta-D-Galactopyranosyl-4-D-glucopyranose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(beta-D-galactosido)-D-glucose") AnnotationAssertion(Annotation( "IUPAC") "4-O-beta-D-galactopyranosyl-D-glucose") AnnotationAssertion(Annotation( "ChemIDplus") "D-lactose") AnnotationAssertion(Annotation( "ChEBI") "Galbeta1-4Glc") AnnotationAssertion(Annotation( "JCBN") "Lac") AnnotationAssertion(Annotation( "ChEBI") "Laktobiose") AnnotationAssertion(Annotation( "ChEBI") "Laktose") AnnotationAssertion(Annotation( "ChEBI") "Milchzucker") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Milk sugar") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1b_1-5]/1-2/a4-b1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Gal-(1->4)-D-Glc") AnnotationAssertion(Annotation( "IUPAC") "beta-D-Galp-(1->4)-D-Glcp") AnnotationAssertion(Annotation( "ChEBI") "beta-Gal1,4-Glc") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lactobiose") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "milk sugar") AnnotationAssertion( "CHEBI:17716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide) AnnotationAssertion( "A member of the class of indazoles that is 2H-indazole substituted by 4-(piperidin-3-yl)phenyl and aminocarbonyl groups at positions 2 and 7, respectively. It is a potent PARP1 inhibitor with IC50 of 3.2 nM.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20N4O") AnnotationAssertion( "InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)") AnnotationAssertion( "PCHKPVIQAHNQLW-UHFFFAOYSA-N") AnnotationAssertion( "320.396") AnnotationAssertion( "320.16371") AnnotationAssertion( "NC(=O)C1=CC=CC2=CN(N=C12)C1=CC=C(C=C1)C1CCCNC1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25761096") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carzenide) AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO4S") AnnotationAssertion( "InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)") AnnotationAssertion( "UCAGLBKTLXCODC-UHFFFAOYSA-N") AnnotationAssertion( "201.200") AnnotationAssertion( "201.00958") AnnotationAssertion( "S(=O)(=O)(N)C1=CC=C(C=C1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138-41-0") AnnotationAssertion( "Chemspider:8410") AnnotationAssertion( "KEGG:D09322") AnnotationAssertion( "PDBeChem:4SO") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "4-sulamoylbenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carzenide") SubClassOf( ) # Class: (Elagolix) AnnotationAssertion( "0") AnnotationAssertion( "C32H30F5N3O5") AnnotationAssertion( "InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1") AnnotationAssertion( "HEAUOKZIVMZVQL-VWLOTQADSA-N") AnnotationAssertion( "631.600") AnnotationAssertion( "631.21056") AnnotationAssertion( "FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:834153-87-6") AnnotationAssertion( "Chemspider:9425680") AnnotationAssertion( "DrugBank:DB11979") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5293") AnnotationAssertion( "KEGG:D09335") AnnotationAssertion( "PDBeChem:F5O") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Elagolix") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cloprostenol) AnnotationAssertion( "0") AnnotationAssertion( "C22H29ClO6") AnnotationAssertion( "InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1") AnnotationAssertion( "VJGGHXVGBSZVMZ-QIZQQNKQSA-N") AnnotationAssertion( "424.920") AnnotationAssertion( "424.16527") AnnotationAssertion( "ClC=1C=C(OC[C@H](O)\\C=C\\[C@@H]2[C@H]([C@@H](O)C[C@H]2O)C/C=C\\CCCC(O)=O)C=CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40665-92-7") AnnotationAssertion( "Chemspider:4470590") AnnotationAssertion( "DrugBank:DB11507") AnnotationAssertion( "KEGG:D02727") AnnotationAssertion( "LINCS:LSM-43613") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cloprostenol") SubClassOf( ) # Class: (thymidine) AnnotationAssertion( "A pyrimidine 2'-deoxyribonucleoside having thymine as the nucleobase.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O5") AnnotationAssertion( "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1") AnnotationAssertion( "IQFYYKKMVGJFEH-XLPZGREQSA-N") AnnotationAssertion( "242.22860") AnnotationAssertion( "242.09027") AnnotationAssertion( "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:15244") AnnotationAssertion( "CHEBI:19273") AnnotationAssertion( "CHEBI:45782") AnnotationAssertion( "CHEBI:45834") AnnotationAssertion( "CHEBI:45917") AnnotationAssertion( "CHEBI:9579") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89285") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-89-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-89-5") AnnotationAssertion( "DrugBank:DB04485") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:282610") AnnotationAssertion( "HMDB:HMDB0000273") AnnotationAssertion( "KEGG:C00214") AnnotationAssertion( "KNApSAcK:C00019698") AnnotationAssertion( "MetaCyc:THYMIDINE") AnnotationAssertion( "PDBeChem:THM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2559771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89285") AnnotationAssertion( "Wikipedia:Thymidine") AnnotationAssertion(Annotation( "PDBeChem") "THYMIDINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thymidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thymidine") AnnotationAssertion(Annotation( "UniProt") "thymidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "2'-deoxy-5-methyluridine") AnnotationAssertion(Annotation( "ChemIDplus") "2'-deoxythymidine") AnnotationAssertion(Annotation( "ChEBI") "2'-thymidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-methyl-2'-deoxyuridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deoxythymidine") AnnotationAssertion(Annotation( "ChEBI") "T") AnnotationAssertion(Annotation( "CBN") "dThd") AnnotationAssertion(Annotation( "ChEBI") "thymine 2'-deoxyriboside") AnnotationAssertion( "CHEBI:17748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thymidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycine betaine) AnnotationAssertion( "The amino acid betaine derived from glycine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3") AnnotationAssertion( "KWIUHFFTVRNATP-UHFFFAOYSA-N") AnnotationAssertion( "117.14638") AnnotationAssertion( "117.07898") AnnotationAssertion( "C[N+](C)(C)CC([O-])=O") AnnotationAssertion( "CHEBI:13895") AnnotationAssertion( "CHEBI:15264") AnnotationAssertion( "CHEBI:22858") AnnotationAssertion( "CHEBI:24370") AnnotationAssertion( "CHEBI:27128") AnnotationAssertion( "CHEBI:3073") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3537113") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-43-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-43-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-43-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:347") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26434") AnnotationAssertion( "HMDB:HMDB0000043") AnnotationAssertion( "KEGG:C00719") AnnotationAssertion( "KEGG:D07523") AnnotationAssertion( "KNApSAcK:C00007291") AnnotationAssertion( "MetaCyc:BETAINE") AnnotationAssertion( "PDBeChem:BET") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16197300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18326594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20346934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20446114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20642826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3537113") AnnotationAssertion( "Wikipedia:Trimethylglycine") AnnotationAssertion( "YMDB:YMDB01516") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(trimethylammonio)acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycine betaine") AnnotationAssertion(Annotation( "UniProt") "glycine betaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(trimethylammoniumyl)acetate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-carboxy-N,N,N-trimethylmethanaminium inner salt") AnnotationAssertion(Annotation( "ChEBI") "2-N,N,N-trimethylammonio acetate") AnnotationAssertion(Annotation( "ChEBI") "Bet") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Betaine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N,N,N-Trimethylglycine") AnnotationAssertion(Annotation( "IUPAC") "N,N,N-trimethylammonioacetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimethylaminoacetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimethylammonioacetate") AnnotationAssertion(Annotation( "ChemIDplus") "abromine") AnnotationAssertion(Annotation( "ChEBI") "acidol") AnnotationAssertion(Annotation( "ChEBI") "trimethylglycine") AnnotationAssertion(Annotation( "ChemIDplus") "trimethylglycocoll") AnnotationAssertion( "CHEBI:17750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine betaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycerol) AnnotationAssertion( "A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O3") AnnotationAssertion( "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2") AnnotationAssertion( "PEDCQBHIVMGVHV-UHFFFAOYSA-N") AnnotationAssertion( "92.09382") AnnotationAssertion( "92.04734") AnnotationAssertion( "OCC(O)CO") AnnotationAssertion( "CHEBI:131422") AnnotationAssertion( "CHEBI:14334") AnnotationAssertion( "CHEBI:24351") AnnotationAssertion( "CHEBI:42998") AnnotationAssertion( "CHEBI:5448") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635685") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-81-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-81-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-81-5") AnnotationAssertion( "Chemspider:733") AnnotationAssertion( "DrugBank:DB04077") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1316") AnnotationAssertion( "ECMDB:ECMDB00131") AnnotationAssertion( "FooDB:FDB000756") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26279") AnnotationAssertion( "HMDB:HMDB0000131") AnnotationAssertion( "KEGG:C00116") AnnotationAssertion( "KEGG:D00028") AnnotationAssertion( "KNApSAcK:C00001163") AnnotationAssertion( "LINCS:LSM-37180") AnnotationAssertion( "MetaCyc:GLYCEROL") AnnotationAssertion( "PDB:2AJS") AnnotationAssertion( "PDB:2D03") AnnotationAssertion( "PDBeChem:GOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11302662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11958517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11994365") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12672239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12687625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12689633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12713573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14559393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14563847") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15026783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15342117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15786693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15983192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16244855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16258193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16319039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16349488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16475911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16651733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16664750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19184438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19231894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19460032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19548674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19795216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19956799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22705534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23562176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23747440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24835191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:558160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6299616") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7031247") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7392035") AnnotationAssertion( "PPDB:1317") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635685") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0066") AnnotationAssertion( "Wikipedia:Glycerol") AnnotationAssertion( "YMDB:YMDB00283") AnnotationAssertion(Annotation( "PDBeChem") "GLYCEROL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerol") AnnotationAssertion(Annotation( "ChEBI") "glycerol") AnnotationAssertion(Annotation( "UniProt") "glycerol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3-Propanetriol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3-Trihydroxypropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycerin") AnnotationAssertion(Annotation( "HMDB") "Glyceritol") AnnotationAssertion(Annotation( "ChEBI") "Glyzerin") AnnotationAssertion(Annotation( "JCBN") "Gro") AnnotationAssertion(Annotation( "ChEBI") "Oelsuess") AnnotationAssertion(Annotation( "HMDB") "Propanetriol") AnnotationAssertion(Annotation( "HMDB") "Trihydroxypropane") AnnotationAssertion(Annotation( "ChEBI") "glycerine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glycerol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glycerolum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glycyl alcohol") AnnotationAssertion( "CHEBI:17754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Selamectin) AnnotationAssertion( "0") AnnotationAssertion( "C43H63NO11") AnnotationAssertion( "InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1") AnnotationAssertion( "AFJYYKSVHJGXSN-XHKIUTQPSA-N") AnnotationAssertion( "769.973") AnnotationAssertion( "769.44011") AnnotationAssertion( "O1[C@](C2CCCCC2)([C@H](CC[C@@]13O[C@]4(C[C@](OC(=O)[C@]5([C@@]6(O)[C@](OCC6=CC=C[C@@H]([C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](OC)C7)C)C(=CC4)C)C)(/C(=N\\O)/C(=C5)C)[H])[H])(C3)[H])[H])C)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:165108-07-6") AnnotationAssertion( "Chemspider:16738655") AnnotationAssertion( "DrugBank:DB11459") AnnotationAssertion( "KEGG:D05813") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Selamectin") SubClassOf( ) # Class: (Deslorelin) AnnotationAssertion( "0") AnnotationAssertion( "C64H83N17O12") AnnotationAssertion( "InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1") AnnotationAssertion( "GJKXGJCSJWBJEZ-XRSSZCMZSA-N") AnnotationAssertion( "1282.475") AnnotationAssertion( "1281.64071") AnnotationAssertion( "O=C(N1[C@@H](CCC1)C(=O)NCC)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CC=3NC=NC3)CC=4C=5C(NC4)=CC=CC5)CO)CC6=CC=C(O)C=C6)CC=7C=8C(NC7)=CC=CC8)CC(C)C)CCCN=C(N)N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57773-65-6") AnnotationAssertion( "Chemspider:16736553") AnnotationAssertion( "DrugBank:DB11510") AnnotationAssertion( "KEGG:D03694") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Deslorelin") SubClassOf( ) # Class: (Samidorphan) AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O4") AnnotationAssertion( "InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1") AnnotationAssertion( "RYIDHLJADOKWFM-MAODMQOUSA-N") AnnotationAssertion( "370.449") AnnotationAssertion( "370.18926") AnnotationAssertion( "O[C@@]12[C@]3(CCN([C@@]1(CC4=C3C(O)=C(C=C4)C(=O)N)[H])CC5CC5)CC(=O)CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:852626-89-2") AnnotationAssertion( "Chemspider:23259667") AnnotationAssertion( "DrugBank:DB12543") AnnotationAssertion( "KEGG:D10162") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Samidorphan") SubClassOf( ) # Class: (ceramide) AnnotationAssertion( "Ceramides (N-acyl-sphingoid bases) are a major subclass of sphingoid base derivatives with an amide-linked fatty acid. The fatty acids are typically saturated or monounsaturated with chain lengths from 14 to 26 carbon atoms; the presence of a hydroxyl group on carbon 2 is fairly common. Ceramides are generally precursors of more complex sphingolipids. In the illustrated generalised structure, R(1) = OH, OX (where X = acyl, glycosyl, phosphate, phosphonate, etc.), or H.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6NO2R3") AnnotationAssertion( "100.09590") AnnotationAssertion( "100.03985") AnnotationAssertion( "O[C@H]([*])[C@H](C[*])NC([*])=O") AnnotationAssertion( "CHEBI:12487") AnnotationAssertion( "CHEBI:13954") AnnotationAssertion( "CHEBI:23074") AnnotationAssertion( "CHEBI:7242") AnnotationAssertion( "KEGG:C00195") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMSP02") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7542630") AnnotationAssertion( "Wikipedia:Ceramide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ceramide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "Cer") AnnotationAssertion(Annotation( "CBN") "N-acylated sphingoid") AnnotationAssertion(Annotation( "UniProt") "a ceramide") AnnotationAssertion(Annotation( "ChEBI") "ceramides") AnnotationAssertion( "CHEBI:17761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceramide") SubClassOf( ) SubClassOf( ) # Class: (Ulipristal) AnnotationAssertion( "0") AnnotationAssertion( "C28H35NO3") AnnotationAssertion( "InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1") AnnotationAssertion( "HKDLNTKNLJPAIY-WKWWZUSTSA-N") AnnotationAssertion( "433.592") AnnotationAssertion( "433.26169") AnnotationAssertion( "O[C@]1([C@@]2([C@]([C@]3(C([C@H](C2)C4=CC=C(N(C)C)C=C4)=C5C(CC3)=CC(=O)CC5)[H])(CC1)[H])C)C(=O)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:159811-51-5") AnnotationAssertion( "Chemspider:19349271") AnnotationAssertion( "DrugBank:DB08867") AnnotationAssertion( "KEGG:D09567") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ulipristal") SubClassOf( ) # Class: (Ganaxolone) AnnotationAssertion( "0") AnnotationAssertion( "C22H36O2") AnnotationAssertion( "InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1") AnnotationAssertion( "PGTVWKLGGCQMBR-FLBATMFCSA-N") AnnotationAssertion( "332.528") AnnotationAssertion( "332.27153") AnnotationAssertion( "O[C@]1(C[C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(=O)C)C)[H])(CC2)[H])[H])(CC1)C)[H])C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38398-32-2") AnnotationAssertion( "Chemspider:5293511") AnnotationAssertion( "DrugBank:DB05087") AnnotationAssertion( "KEGG:D04300") AnnotationAssertion( "LINCS:LSM-45679") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ganaxolone") SubClassOf( ) # Class: (Latanoprostene bunod) AnnotationAssertion( "0") AnnotationAssertion( "C27H41NO8") AnnotationAssertion( "InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1") AnnotationAssertion( "LOVMMUBRQUFEAH-UIEAZXIASA-N") AnnotationAssertion( "507.624") AnnotationAssertion( "507.28322") AnnotationAssertion( "O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\\CCCC(OCCCCO[N+]([O-])=O)=O)CC[C@@H](O)CCC2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:860005-21-6") AnnotationAssertion( "Chemspider:9331546") AnnotationAssertion( "DrugBank:DB11660") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5261") AnnotationAssertion( "KEGG:D10441") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Latanoprostene bunod") SubClassOf( ) # Class: (Omadacycline) AnnotationAssertion( "0") AnnotationAssertion( "C29H40N4O7") AnnotationAssertion( "InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1") AnnotationAssertion( "VJYKVCURWJGLPG-IQZGDKDPSA-N") AnnotationAssertion( "556.660") AnnotationAssertion( "556.28970") AnnotationAssertion( "O[C@@]12[C@@](C[C@]3(C(C1=O)=C(O)C=4C(C3)=C(N(C)C)C=C(C4O)CNCC(C)(C)C)[H])([C@H](N(C)C)C(=O)C(=C2O)C(=O)N)[H]") AnnotationAssertion( "Chemspider:65322556") AnnotationAssertion( "KEGG:D09647") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Omadacycline") SubClassOf( ) # Class: (biclotymol) AnnotationAssertion( "0") AnnotationAssertion( "C21H26Cl2O2") AnnotationAssertion( "InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3") AnnotationAssertion( "HNOOXWDWUSLXOB-UHFFFAOYSA-N") AnnotationAssertion( "381.340") AnnotationAssertion( "380.13099") AnnotationAssertion( "ClC1=C(C(CC2=C(O)C(C(C)C)=CC(Cl)=C2C)=C(O)C(C(C)C)=C1)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15686-33-6") AnnotationAssertion( "Chemspider:64894") AnnotationAssertion( "KEGG:D07527") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biclotymol") SubClassOf( ) # Class: (clobetasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H26ClFO4") AnnotationAssertion( "InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "XXIFVOHLGBURIG-OZCCCYNHSA-N") AnnotationAssertion( "408.890") AnnotationAssertion( "408.15037") AnnotationAssertion( "ClCC(=O)[C@]1(O)[C@@]2([C@]([C@]3([C@@](F)([C@@]4(C(CC3)=CC(=O)C=C4)C)C(=O)C2)[H])(C[C@@H]1C)[H])C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54063-32-0") AnnotationAssertion( "Chemspider:64482") AnnotationAssertion( "DrugBank:DB13158") AnnotationAssertion( "KEGG:D07717") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-luoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clobetasone") SubClassOf( ) # Class: (Eravacycline) AnnotationAssertion( "0") AnnotationAssertion( "C27H31FN4O8") AnnotationAssertion( "InChI=1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1") AnnotationAssertion( "AKLMFDDQCHURPW-ISIOAQNYSA-N") AnnotationAssertion( "558.563") AnnotationAssertion( "558.21259") AnnotationAssertion( "FC1=C2C[C@]3(C[C@@]4([C@](O)(C(=O)C3=C(O)C2=C(O)C(NC(=O)CN5CCCC5)=C1)C(O)=C(C(=O)[C@H]4N(C)C)C(=O)N)[H])[H]") AnnotationAssertion( "Chemspider:35143270") AnnotationAssertion( "KEGG:D10369") AnnotationAssertion( "PDBeChem:YQM") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-luoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Eravacycline") SubClassOf( ) # Class: (lumichrome) AnnotationAssertion( "A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10N4O2") AnnotationAssertion( "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)") AnnotationAssertion( "ZJTJUVIJVLLGSP-UHFFFAOYSA-N") AnnotationAssertion( "242.23356") AnnotationAssertion( "242.08038") AnnotationAssertion( "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C") AnnotationAssertion( "CHEBI:14534") AnnotationAssertion( "CHEBI:25080") AnnotationAssertion( "CHEBI:43772") AnnotationAssertion( "CHEBI:6561") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:226631") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1086-80-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1086-80-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1086-80-2") AnnotationAssertion( "DrugBank:DB04345") AnnotationAssertion( "KEGG:C01727") AnnotationAssertion( "KNApSAcK:C00030694") AnnotationAssertion( "MetaCyc:CPD-605") AnnotationAssertion( "PDBeChem:LUM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15819908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21126007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22953948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24001807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24451190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:226631") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "PDBeChem") "LUMICHROME") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lumichrome") AnnotationAssertion(Annotation( "UniProt") "lumichrome") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7,8-Dimethylalloxazine") AnnotationAssertion( "CHEBI:17781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lumichrome") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bremelanotide) AnnotationAssertion( "0") AnnotationAssertion( "C50H68N14O10") AnnotationAssertion( "InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1") AnnotationAssertion( "FFHBJDQSGDNCIV-MFVUMRCOSA-N") AnnotationAssertion( "1025.182") AnnotationAssertion( "1024.52428") AnnotationAssertion( "O=C1N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(=O)N[C@@H](CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C)CCCC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CC4=CC=CC=C4)CC=5NC=NC5)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:189691-06-3") AnnotationAssertion( "Chemspider:8116997") AnnotationAssertion( "DrugBank:DB11653") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5329") AnnotationAssertion( "KEGG:D06569") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:177849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bremelanotide") SubClassOf( ) # Class: (methanol) AnnotationAssertion( "The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group.") AnnotationAssertion( "0") AnnotationAssertion( "CH4O") AnnotationAssertion( "InChI=1S/CH4O/c1-2/h2H,1H3") AnnotationAssertion( "OKKJLVBELUTLKV-UHFFFAOYSA-N") AnnotationAssertion( "32.04186") AnnotationAssertion( "32.02621") AnnotationAssertion( "CO") AnnotationAssertion( "CHEBI:14588") AnnotationAssertion( "CHEBI:25227") AnnotationAssertion( "CHEBI:44080") AnnotationAssertion( "CHEBI:44553") AnnotationAssertion( "CHEBI:6816") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098229") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-56-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-56-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-56-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:449") AnnotationAssertion( "HMDB:HMDB0001875") AnnotationAssertion( "KEGG:C00132") AnnotationAssertion( "KEGG:D02309") AnnotationAssertion( "MetaCyc:METOH") AnnotationAssertion( "PDBeChem:MOH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11141607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11430978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11489599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11680737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11684179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14012711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14678513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14760634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15172721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15906011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16705261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17451998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17733096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19064074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19850112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20314698") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098229") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0132") AnnotationAssertion( "Wikipedia:Methanol") AnnotationAssertion(Annotation( "PDBeChem") "METHANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanol") AnnotationAssertion(Annotation( "UniProt") "methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CH3OH") AnnotationAssertion(Annotation( "ChEBI") "MeOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methylalkohol") AnnotationAssertion(Annotation( "ChemIDplus") "carbinol") AnnotationAssertion(Annotation( "HMDB") "spirit of wood") AnnotationAssertion(Annotation( "ChemIDplus") "wood alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "wood naphtha") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "wood spirit") AnnotationAssertion( "CHEBI:17790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenolic steroid) AnnotationAssertion( "0") AnnotationAssertion( "C18H23OR") AnnotationAssertion( "255.375") AnnotationAssertion( "255.17489") AnnotationAssertion( "CC12CCC3C(CCC4=CC(O)=CC=C34)C1CCC2[*]") AnnotationAssertion( "CHEBI:25968") AnnotationAssertion( "CHEBI:8074") AnnotationAssertion( "KEGG:C02453") AnnotationAssertion( "MetaCyc:PHENOLIC-STEROID") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13752799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4303459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4622133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4753431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4798212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4957953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5790329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6078089") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a phenolic steroid") AnnotationAssertion(Annotation( "ChEBI") "phenolic steroids") AnnotationAssertion( "CHEBI:177917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenolic steroid") SubClassOf( ) SubClassOf( ) # Class: (organohalogen compound) AnnotationAssertion( "A compound containing at least one carbon-halogen bond (where X is a halogen atom).") AnnotationAssertion( "0") AnnotationAssertion( "RX") AnnotationAssertion( "**") AnnotationAssertion( "CHEBI:13444") AnnotationAssertion( "CHEBI:36684") AnnotationAssertion( "CHEBI:8767") AnnotationAssertion( "KEGG:C01322") AnnotationAssertion( "MetaCyc:Organohalogen-Compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RX") AnnotationAssertion(Annotation( "UniProt") "RX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "organic halide") AnnotationAssertion(Annotation( "ChEBI") "organic halides") AnnotationAssertion(Annotation( "ChEBI") "organohalogen compounds") AnnotationAssertion( "CHEBI:17792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organohalogen compound") SubClassOf( ) SubClassOf( ) # Class: (galanthamine(1+)) AnnotationAssertion( "A tertiary ammonium ion that is conjugate acid of galanthamine resulting from the protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H22NO3") AnnotationAssertion( "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1") AnnotationAssertion( "ASUTZQLVASHGKV-JDFRZJQESA-O") AnnotationAssertion( "288.366") AnnotationAssertion( "288.15942") AnnotationAssertion( "[H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4aS,6R,8aS)-6-hydroxy-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-galanthamine(1+)") AnnotationAssertion(Annotation( "UniProt") "galanthamine") AnnotationAssertion(Annotation( "ChEBI") "galanthamine cation") AnnotationAssertion( "CHEBI:178021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galanthamine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicin) AnnotationAssertion( "An aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue.") AnnotationAssertion( "0") AnnotationAssertion( "C13H18O7") AnnotationAssertion( "InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1") AnnotationAssertion( "NGFMICBWJRZIBI-UJPOAAIJSA-N") AnnotationAssertion( "286.27780") AnnotationAssertion( "286.10525") AnnotationAssertion( "OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:15058") AnnotationAssertion( "CHEBI:26591") AnnotationAssertion( "CHEBI:9002") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138-52-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138-52-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:138-52-3") AnnotationAssertion( "KEGG:C01451") AnnotationAssertion( "KNApSAcK:C00002672") AnnotationAssertion( "LINCS:LSM-3442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12221594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20883292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21226125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21449910") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89593") AnnotationAssertion( "Wikipedia:Salicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(hydroxymethyl)phenyl beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicin") AnnotationAssertion(Annotation( "UniProt") "salicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2(hydroxymethyl)phenyl-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChEBI") "2-(hydroxymethyl)phenyl-O-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChEBI") "2-(hydroxymethyl)phenyl-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChEBI") "D-(-)-salicin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicoside") AnnotationAssertion(Annotation( "ChemIDplus") "o-(hydroxymethyl)phenyl beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "salicyl alcohol glucoside") AnnotationAssertion(Annotation( "ChemIDplus") "saligenin beta-D-glucopyranoside") AnnotationAssertion( "CHEBI:17814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sotorasib) AnnotationAssertion( "A pyridopyrimidine that is pyrido[2,3-d]pyrimidin-2(1H)-one substituted by 4-methyl-2-(propan-2-yl)pyridin-3-yl, (2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl, fluoro and 2-fluoro-6-hydroxyphenyl groups at positions 1, 4, 6 and 7, respectively. It is approved for the treatment of patients with non-small cell lung cancer having KRAS(G12C) mutations.") AnnotationAssertion( "0") AnnotationAssertion( "C30H30F2N6O3") AnnotationAssertion( "InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1") AnnotationAssertion( "NXQKSXLFSAEQCZ-SFHVURJKSA-N") AnnotationAssertion( "560.606") AnnotationAssertion( "560.23475") AnnotationAssertion( "CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=C1N=C(C(F)=C2)C1=C(F)C=CC=C1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2296729-00-3") AnnotationAssertion( "Chemspider:72380148") AnnotationAssertion( "DrugBank:DB15569") AnnotationAssertion( "KEGG:D12055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31189530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31666701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31820981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32540954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32686745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32955176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33283304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33466360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33547148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33957355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33971321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34004237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34043291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34094546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34096690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34137282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34140669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34144959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34158284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34219153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34301758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34357500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34359807") AnnotationAssertion( "Wikipedia:Sotorasib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AMG 510") AnnotationAssertion(Annotation( "ChemIDplus") "AMG-510") AnnotationAssertion(Annotation( "ChemIDplus") "AMG510") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lumakras") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sotorasib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sotorasibum") AnnotationAssertion( "CHEBI:178199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sotorasib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thymine) AnnotationAssertion( "A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6N2O2") AnnotationAssertion( "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)") AnnotationAssertion( "RWQNBRDOKXIBIV-UHFFFAOYSA-N") AnnotationAssertion( "126.11342") AnnotationAssertion( "126.04293") AnnotationAssertion( "Cc1c[nH]c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:15247") AnnotationAssertion( "CHEBI:27004") AnnotationAssertion( "CHEBI:46017") AnnotationAssertion( "CHEBI:9580") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:607626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-71-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-71-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-71-4") AnnotationAssertion( "DrugBank:DB03462") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:278790") AnnotationAssertion( "KEGG:C00178") AnnotationAssertion( "KNApSAcK:C00001511") AnnotationAssertion( "PDBeChem:TDR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23237383") AnnotationAssertion( "Wikipedia:Thymine") AnnotationAssertion(Annotation( "PDBeChem") "THYMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thymine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thymine") AnnotationAssertion(Annotation( "UniProt") "thymine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4-dihydroxy-5-methylpyrimidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Methyluracil") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-methyl-2,4(1H,3H)-pyrimidinedione") AnnotationAssertion(Annotation( "IUPAC") "5-methylpyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-methyluracil") AnnotationAssertion(Annotation( "ChEBI") "T") AnnotationAssertion(Annotation( "CBN") "Thy") AnnotationAssertion(Annotation( "ChemIDplus") "Thymin") AnnotationAssertion( "CHEBI:17821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thymine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serine) AnnotationAssertion( "An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)") AnnotationAssertion( "MTCFGRXMJLQNBG-UHFFFAOYSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "NC(CO)C(O)=O") AnnotationAssertion( "CHEBI:15081") AnnotationAssertion( "CHEBI:26648") AnnotationAssertion( "CHEBI:9116") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721402") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:302-84-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:302-84-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:302-84-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26429") AnnotationAssertion( "KEGG:C00716") AnnotationAssertion( "KNApSAcK:C00001393") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721402") AnnotationAssertion( "Wikipedia:Serine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Serine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "serine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-3-hydroxypropionic acid") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-hydroxypropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Hydroxyalanine") AnnotationAssertion(Annotation( "ChEBI") "Serin") AnnotationAssertion( "CHEBI:17822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcitriol) AnnotationAssertion( "A hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol.") AnnotationAssertion( "0") AnnotationAssertion( "C27H44O3") AnnotationAssertion( "InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1") AnnotationAssertion( "GMRQFYUYWCNGIN-NKMMMXOESA-N") AnnotationAssertion( "416.63646") AnnotationAssertion( "416.32905") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O") AnnotationAssertion( "CHEBI:13932") AnnotationAssertion( "CHEBI:19209") AnnotationAssertion( "CHEBI:3307") AnnotationAssertion( "CHEBI:46435") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2227647") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32222-06-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:32222-06-3") AnnotationAssertion( "DrugBank:DB00136") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:466") AnnotationAssertion( "KEGG:C01673") AnnotationAssertion( "KEGG:D00129") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020258") AnnotationAssertion( "MetaCyc:CALCITRIOL") AnnotationAssertion( "PDBeChem:VDX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10217585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15928596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19429426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20599255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23103122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23144765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6687801") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2227647") AnnotationAssertion( "Wikipedia:Calcitriol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcitriol") AnnotationAssertion(Annotation( "UniProt") "calcitriol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol") AnnotationAssertion(Annotation( "ChemIDplus") "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol") AnnotationAssertion(Annotation( "JCBN") "(5Z,7E)-(1S,3R)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol") AnnotationAssertion(Annotation( "ChemIDplus") "1,25-DHCC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-alpha-25-Dihydroxyvitamin D3") AnnotationAssertion(Annotation( "ChEBI") "1alpha,25(OH)2D3") AnnotationAssertion(Annotation( "JCBN") "1alpha,25-dihydroxycholecalciferol") AnnotationAssertion(Annotation( "ChemIDplus") "1alpha,25-dihydroxyvitamin D3") AnnotationAssertion(Annotation( "PDBeChem") "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Calcijex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Decostriol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Rocaltrol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "calcitriol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "calcitriol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "calcitriolum") AnnotationAssertion( "CHEBI:17823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcitriol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propan-2-ol) AnnotationAssertion( "A secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O") AnnotationAssertion( "InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3") AnnotationAssertion( "KFZMGEQAYNKOFK-UHFFFAOYSA-N") AnnotationAssertion( "60.09502") AnnotationAssertion( "60.05751") AnnotationAssertion( "CC(C)O") AnnotationAssertion( "CHEBI:14897") AnnotationAssertion( "CHEBI:26280") AnnotationAssertion( "CHEBI:43588") AnnotationAssertion( "CHEBI:8467") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635639") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-63-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-63-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-63-0") AnnotationAssertion( "DrugBank:DB04402") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4215") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1464") AnnotationAssertion( "HMDB:HMDB0000863") AnnotationAssertion( "KEGG:C01845") AnnotationAssertion( "KEGG:D00137") AnnotationAssertion( "KNApSAcK:C00048438") AnnotationAssertion( "MetaCyc:ISO-PROPANOL") AnnotationAssertion( "PDBeChem:IPA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24524727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24653974") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635639") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0519") AnnotationAssertion( "Wikipedia:Isopropyl_Alcohol") AnnotationAssertion( "YMDB:YMDB01718") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propan-2-ol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-ol") AnnotationAssertion(Annotation( "UniProt") "propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-methylethanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-methylethyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxypropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "IPA") AnnotationAssertion(Annotation( "PDBeChem") "ISOPROPYL ALCOHOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isopropanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isopropyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "Isopropylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "i-Propylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "i-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sec-propanol") AnnotationAssertion( "CHEBI:17824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propan-2-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Isobutylparaben) AnnotationAssertion( "0") AnnotationAssertion( "C11H14O3") AnnotationAssertion( "InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3") AnnotationAssertion( "XPJVKCRENWUEJH-UHFFFAOYSA-N") AnnotationAssertion( "194.230") AnnotationAssertion( "194.09429") AnnotationAssertion( "O(CC(C)C)C(=O)C1=CC=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4247-02-3") AnnotationAssertion( "Chemspider:19066") AnnotationAssertion( "KEGG:C20342") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-methylpropyl 4-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:178256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isobutylparaben") SubClassOf( ) # Class: (gentamycin) AnnotationAssertion( "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp.") AnnotationAssertion( "CHEBI:14293") AnnotationAssertion( "CHEBI:24206") AnnotationAssertion( "CHEBI:24212") AnnotationAssertion( "CHEBI:5306") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1403-66-3") AnnotationAssertion( "DrugBank:DB00798") AnnotationAssertion( "KEGG:C00505") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gentamicin") AnnotationAssertion(Annotation( "ChEBI") "gentamycins") AnnotationAssertion( "CHEBI:17833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gentamycin") SubClassOf( ) SubClassOf( ) # Class: (4-aminobenzoate) AnnotationAssertion( "An aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H6NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1") AnnotationAssertion( "ALYNCZNDIQEVRV-UHFFFAOYSA-M") AnnotationAssertion( "136.12860") AnnotationAssertion( "136.04040") AnnotationAssertion( "Nc1ccc(cc1)C([O-])=O") AnnotationAssertion( "CHEBI:11959") AnnotationAssertion( "CHEBI:20314") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904778") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2906-28-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82609") AnnotationAssertion( "KEGG:C00568") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904778") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0550") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobenzoate") AnnotationAssertion(Annotation( "UniProt") "4-aminobenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-aminobenzoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "p-aminobenzoate") AnnotationAssertion( "CHEBI:17836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminobenzoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-naringenin) AnnotationAssertion( "The (S)-enantiomer of naringenin.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12O5") AnnotationAssertion( "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1") AnnotationAssertion( "FTVWIRXFELQLPI-ZDUSSCGKSA-N") AnnotationAssertion( "272.25280") AnnotationAssertion( "272.06847") AnnotationAssertion( "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1") AnnotationAssertion( "CHEBI:14640") AnnotationAssertion( "CHEBI:25484") AnnotationAssertion( "CHEBI:25488") AnnotationAssertion( "CHEBI:44288") AnnotationAssertion( "CHEBI:7483") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:480-41-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:480-41-1") AnnotationAssertion( "DrugBank:DB03467") AnnotationAssertion( "HMDB:HMDB0002670") AnnotationAssertion( "KEGG:C00509") AnnotationAssertion( "KNApSAcK:C00000982") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12140001") AnnotationAssertion( "MetaCyc:NARINGENIN-CMPD") AnnotationAssertion( "PDBeChem:NAR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11093936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17664077") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:90699") AnnotationAssertion( "Wikipedia:Naringenin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUBMB") "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-(2S)-Naringenin") AnnotationAssertion(Annotation( "IUBMB") "(-)-(2S)-naringenin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2S)-Naringenin") AnnotationAssertion(Annotation( "UniProt") "(2S)-naringenin") AnnotationAssertion(Annotation( "IUBMB") "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4',5,7-Trihydroxyflavanone") AnnotationAssertion(Annotation( "ChEBI") "4',5,7-trihydroxyflavanone") AnnotationAssertion(Annotation( "PDBeChem") "NARINGENIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naringenin") AnnotationAssertion(Annotation( "HMDB") "naringetol") AnnotationAssertion(Annotation( "HMDB") "pelargidanon") AnnotationAssertion(Annotation( "HMDB") "salipurpol") AnnotationAssertion( "CHEBI:17846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-naringenin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-cresol) AnnotationAssertion( "A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O") AnnotationAssertion( "InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3") AnnotationAssertion( "IWDCLRJOBJJRNH-UHFFFAOYSA-N") AnnotationAssertion( "108.13782") AnnotationAssertion( "108.05751") AnnotationAssertion( "Cc1ccc(O)cc1") AnnotationAssertion( "CHEBI:11981") AnnotationAssertion( "CHEBI:1816") AnnotationAssertion( "CHEBI:20352") AnnotationAssertion( "CHEBI:44726") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1305151") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-44-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-44-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-44-5") AnnotationAssertion( "DrugBank:DB01688") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2779") AnnotationAssertion( "HMDB:HMDB0001858") AnnotationAssertion( "KEGG:C01468") AnnotationAssertion( "KNApSAcK:C00002645") AnnotationAssertion( "MetaCyc:CPD-108") AnnotationAssertion( "PDBeChem:PCR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12427124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17660685") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1305151") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0127") AnnotationAssertion( "Wikipedia:P-cresol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methylphenol") AnnotationAssertion(Annotation( "PDBeChem") "P-CRESOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Cresol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-hydroxy-4-methylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Cresol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxytoluene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Methylphenol") AnnotationAssertion(Annotation( "UniProt") "4-methylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Kresol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-methylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "p-tolyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "paracresol") AnnotationAssertion( "CHEBI:17847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-cresol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-acyl-2-oleoyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "A 1,2-diacyl-sn-glycero 3-phosphocholine in which the acyl group at position 1 is unspecified while that at position 2 is specified as oleoyl") AnnotationAssertion( "+1") AnnotationAssertion( "C27H52NO8PR") AnnotationAssertion( "549.678") AnnotationAssertion( "549.34305") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP(O)(=O)OCC[N+](C)(C)C") AnnotationAssertion( "CHEBI:11225") AnnotationAssertion( "CHEBI:586") AnnotationAssertion( "CHEBI:64880") AnnotationAssertion( "KEGG:C01282") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:17848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-acyl-2-oleoyl-sn-glycero-3-phosphocholine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triglyceride) AnnotationAssertion( "Any glyceride resulting from the condensation of all three hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5O6R3") AnnotationAssertion( "173.10030") AnnotationAssertion( "173.00861") AnnotationAssertion( "[*]C(=O)OCC(COC([*])=O)OC([*])=O") AnnotationAssertion( "CHEBI:15255") AnnotationAssertion( "CHEBI:27085") AnnotationAssertion( "CHEBI:9664") AnnotationAssertion( "KEGG:C00422") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMGL0301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2474544") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triglyceride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triglycerides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triacylglycerol") AnnotationAssertion(Annotation( "ChEBI") "Triglycerid") AnnotationAssertion(Annotation( "ChEBI") "Triglyzerid") AnnotationAssertion(Annotation( "UniProt") "a triacylglycerol") AnnotationAssertion(Annotation( "LIPID_MAPS") "triacylglycerols") AnnotationAssertion(Annotation( "ChEBI") "triglycerides") AnnotationAssertion( "CHEBI:17855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triglyceride") SubClassOf( ) SubClassOf( ) # Class: (glutaric acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid that is a linear five-carbon dicarboxylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O4") AnnotationAssertion( "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)") AnnotationAssertion( "JFCQEDHGNNZCLN-UHFFFAOYSA-N") AnnotationAssertion( "132.11462") AnnotationAssertion( "132.04226") AnnotationAssertion( "OC(=O)CCCC(O)=O") AnnotationAssertion( "CHEBI:24330") AnnotationAssertion( "CHEBI:43097") AnnotationAssertion( "CHEBI:5434") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209725") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-94-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-94-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-94-1") AnnotationAssertion( "DrugBank:DB03553") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26809") AnnotationAssertion( "HMDB:HMDB0000661") AnnotationAssertion( "KEGG:C00489") AnnotationAssertion( "KNApSAcK:C00001184") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170046") AnnotationAssertion( "PDBeChem:GUA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24297153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24587932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24900967") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209725") AnnotationAssertion( "Wikipedia:Glutaric_acid") AnnotationAssertion(Annotation( "PDBeChem") "GLUTARIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutaric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Propanedicarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,5-pentanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "Glutarsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentanedioic acid") AnnotationAssertion( "CHEBI:17859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutaric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethanolamine Oleate) AnnotationAssertion( "0") AnnotationAssertion( "C18H34O2.C2H7NO") AnnotationAssertion( "InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;") AnnotationAssertion( "KGWDUNBJIMUFAP-KVVVOXFISA-N") AnnotationAssertion( "343.552") AnnotationAssertion( "343.30864") AnnotationAssertion( "OC(=O)CCCCCCC/C=C\\CCCCCCCC.OCCN") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2272-11-9") AnnotationAssertion( "Chemspider:4445632") AnnotationAssertion( "DrugBank:DB06689") AnnotationAssertion( "HMDB:HMDB0015638") AnnotationAssertion( "KEGG:D02276") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-aminoethanol;(Z)-octadec-9-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:178699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethanolamine Oleate") SubClassOf( ) # Class: (4-hydroxybenzoate) AnnotationAssertion( "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O3") AnnotationAssertion( "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1") AnnotationAssertion( "FJKROLUGYXJWQN-UHFFFAOYSA-M") AnnotationAssertion( "137.11280") AnnotationAssertion( "137.02442") AnnotationAssertion( "Oc1ccc(cc1)C([O-])=O") AnnotationAssertion( "CHEBI:12003") AnnotationAssertion( "CHEBI:20397") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3589159") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:456-23-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326508") AnnotationAssertion( "KEGG:C00156") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3589159") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0104") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybenzoate") AnnotationAssertion(Annotation( "UniProt") "4-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxybenzoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxybenzoate") AnnotationAssertion( "CHEBI:17879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen chloride) AnnotationAssertion( "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms.") AnnotationAssertion( "0") AnnotationAssertion( "ClH") AnnotationAssertion( "HCl") AnnotationAssertion( "InChI=1S/ClH/h1H") AnnotationAssertion( "VEXZGXHMUGYJMC-UHFFFAOYSA-N") AnnotationAssertion( "36.46064") AnnotationAssertion( "35.97668") AnnotationAssertion( "Cl[H]") AnnotationAssertion( "CHEBI:13364") AnnotationAssertion( "CHEBI:24635") AnnotationAssertion( "CHEBI:5590") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7647-01-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7647-01-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7647-01-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4568") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:322") AnnotationAssertion( "HMDB:HMDB0002306") AnnotationAssertion( "KEGG:C01327") AnnotationAssertion( "KEGG:D02057") AnnotationAssertion( "MetaCyc:HCL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15823700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17492841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22804993") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098214") AnnotationAssertion( "Wikipedia:HCl") AnnotationAssertion( "Wikipedia:Hydrochloric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloridohydrogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chlorwasserstoff") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HCl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrochloride") AnnotationAssertion(Annotation( "ChEBI") "Hydrogenchlorid") AnnotationAssertion(Annotation( "ChEBI") "Wasserstoffchlorid") AnnotationAssertion(Annotation( "IUPAC") "[HCl]") AnnotationAssertion(Annotation( "ChEBI") "chlorure d'hydrogene") AnnotationAssertion(Annotation( "ChEBI") "cloruro de hidrogeno") AnnotationAssertion(Annotation( "ChemIDplus") "hydrochloric acid") AnnotationAssertion( "CHEBI:17883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (donor) AnnotationAssertion( "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity.") AnnotationAssertion( "CHEBI:14202") AnnotationAssertion( "CHEBI:4697") AnnotationAssertion( "KEGG:C01351") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Donor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Donator") AnnotationAssertion(Annotation( "ChEBI") "donneur") AnnotationAssertion( "CHEBI:17891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "donor") SubClassOf( ) # Class: ((2R)-2-hydroxy monocarboxylic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid having (2R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O3R") AnnotationAssertion( "75.04340") AnnotationAssertion( "75.00822") AnnotationAssertion( "O[C@H]([*])C(O)=O") AnnotationAssertion( "CHEBI:10973") AnnotationAssertion( "CHEBI:18649") AnnotationAssertion( "CHEBI:309") AnnotationAssertion( "KEGG:C02489") AnnotationAssertion( "KEGG:C15487") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-hydroxy monocarboxylic acids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2R)-Hydroxy-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Hydroxyacid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Hydroxycarboxylic acid") AnnotationAssertion( "CHEBI:17893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R)-2-hydroxy monocarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosine) AnnotationAssertion( "An optically active form of tyrosine having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1") AnnotationAssertion( "OUYCCCASQSFEME-QMMMGPOBSA-N") AnnotationAssertion( "181.18858") AnnotationAssertion( "181.07389") AnnotationAssertion( "N[C@@H](Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion( "CHEBI:13181") AnnotationAssertion( "CHEBI:21411") AnnotationAssertion( "CHEBI:46070") AnnotationAssertion( "CHEBI:46161") AnnotationAssertion( "CHEBI:6313") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:392441") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-18-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-18-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-18-4") AnnotationAssertion( "DrugBank:DB00135") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2786") AnnotationAssertion( "ECMDB:ECMDB00158") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50929") AnnotationAssertion( "HMDB:HMDB0000158") AnnotationAssertion( "KEGG:C00082") AnnotationAssertion( "KEGG:D00022") AnnotationAssertion( "KNApSAcK:C00001397") AnnotationAssertion( "MetaCyc:TYR") AnnotationAssertion( "PDBeChem:TYR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15171683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22360849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22402312") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:392441") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0234") AnnotationAssertion( "Wikipedia:Tyrosine") AnnotationAssertion( "YMDB:YMDB00364") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Tyrosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(-)-alpha-amino-p-hydroxyhydrocinnamic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "HMDB") "(S)-(-)-Tyrosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-3-(p-Hydroxyphenyl)alanine") AnnotationAssertion(Annotation( "HMDB") "(S)-Tyrosine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-alpha-amino-4-hydroxybenzenepropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-hydroxy-L-phenylalanine") AnnotationAssertion(Annotation( "ChEBI") "L-Tyrosin") AnnotationAssertion(Annotation( "PDBeChem") "TYROSINE") AnnotationAssertion(Annotation( "ChEBI") "Tyr") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tyrosine") AnnotationAssertion(Annotation( "ChEBI") "Y") AnnotationAssertion( "CHEBI:17895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-methyleneoxindole) AnnotationAssertion( "0") AnnotationAssertion( "C9H7NO") AnnotationAssertion( "InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)") AnnotationAssertion( "IGXUUWYVUGBMFT-UHFFFAOYSA-N") AnnotationAssertion( "145.15800") AnnotationAssertion( "145.05276") AnnotationAssertion( "C=C1C(=O)Nc2ccccc12") AnnotationAssertion( "CHEBI:11859") AnnotationAssertion( "CHEBI:1601") AnnotationAssertion( "CHEBI:20131") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1861-29-6") AnnotationAssertion( "KEGG:C02796") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Methyleneoxindole") AnnotationAssertion(Annotation( "UniProt") "3-methyleneoxindole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylidene-1,3-dihydro-2H-indol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUBMB") "3-methylene-1,3-dihydro-2H-indol-2-one") AnnotationAssertion( "CHEBI:17920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-methyleneoxindole") SubClassOf( ) # Class: (D-glucitol) AnnotationAssertion( "The D-enantiomer of glucitol (also known as D-sorbitol).") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6") AnnotationAssertion( "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1") AnnotationAssertion( "FBPFZTCFMRRESA-JGWLITMVSA-N") AnnotationAssertion( "182.17176") AnnotationAssertion( "182.07904") AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:12954") AnnotationAssertion( "CHEBI:13020") AnnotationAssertion( "CHEBI:21091") AnnotationAssertion( "CHEBI:4246") AnnotationAssertion( "CHEBI:45559") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721899") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4656395") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-70-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-70-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-70-4") AnnotationAssertion( "DrugBank:DB01638") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2462") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83162") AnnotationAssertion( "HMDB:HMDB0000247") AnnotationAssertion( "KEGG:C00794") AnnotationAssertion( "KEGG:D00096") AnnotationAssertion( "KNApSAcK:C00001173") AnnotationAssertion( "PDBeChem:SOR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19695255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23683321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25568069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31537530") AnnotationAssertion( "PPDB:1320") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721899") AnnotationAssertion( "Wikipedia:Sorbitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-sorbitol") AnnotationAssertion(Annotation( "IUPAC") "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-sorbitol") AnnotationAssertion(Annotation( "PDBeChem") "D-SORBITOL") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-Sorbit") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Sorbitol") AnnotationAssertion(Annotation( "UniProt") "D-sorbitol") AnnotationAssertion(Annotation( "ChEBI") "E 420") AnnotationAssertion(Annotation( "ChEBI") "E-420") AnnotationAssertion(Annotation( "ChEBI") "E420") AnnotationAssertion(Annotation( "ChEBI") "G-ol") AnnotationAssertion(Annotation( "ChEBI") "Glc-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Gulitol") AnnotationAssertion( "CHEBI:17924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glucitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-D-glucose) AnnotationAssertion( "D-Glucopyranose having alpha-configuration at the anomeric centre.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-DVKNGEFBSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:10242") AnnotationAssertion( "CHEBI:12318") AnnotationAssertion( "CHEBI:22386") AnnotationAssertion( "CHEBI:40557") AnnotationAssertion( "CHEBI:42802") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1281608") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5730158") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:492-62-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:492-62-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:492-62-6") AnnotationAssertion( "GlyGen:G58161NS") AnnotationAssertion( "GlyTouCan:G58161NS") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329225") AnnotationAssertion( "KEGG:C00267") AnnotationAssertion( "KNApSAcK:C00001122") AnnotationAssertion( "PDBeChem:GLC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25568069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31537530") AnnotationAssertion(Annotation( "PDBeChem") "ALPHA-D-GLUCOSE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-D-Glucose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "alpha-D-glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a2122h-1a_1-5]/1/") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Glc") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-dextrose") AnnotationAssertion( "CHEBI:17925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-D-glucose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Isopropylparaben) AnnotationAssertion( "0") AnnotationAssertion( "C10H12O3") AnnotationAssertion( "InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3") AnnotationAssertion( "CMHMMKSPYOOVGI-UHFFFAOYSA-N") AnnotationAssertion( "180.203") AnnotationAssertion( "180.07864") AnnotationAssertion( "O(C(C)C)C(=O)C1=CC=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4191-73-5") AnnotationAssertion( "Chemspider:18995") AnnotationAssertion( "KEGG:C20343") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "propan-2-yl 4-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:179285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isopropylparaben") SubClassOf( ) # Class: (calcidiol) AnnotationAssertion( "A hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3.") AnnotationAssertion( "0") AnnotationAssertion( "C27H44O2") AnnotationAssertion( "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1") AnnotationAssertion( "JWUBBDSIWDLEOM-DTOXIADCSA-N") AnnotationAssertion( "400.63706") AnnotationAssertion( "400.33413") AnnotationAssertion( "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O") AnnotationAssertion( "CHEBI:13931") AnnotationAssertion( "CHEBI:19815") AnnotationAssertion( "CHEBI:3304") AnnotationAssertion( "CHEBI:46387") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4270041") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19356-17-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:19356-17-3") AnnotationAssertion( "DrugBank:DB00146") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:464") AnnotationAssertion( "KEGG:C01561") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020246") AnnotationAssertion( "PDBeChem:VDY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16549446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18689406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22487892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22536761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23090338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23566108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9080330") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4270041") AnnotationAssertion( "Wikipedia:Calcifediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcidiol") AnnotationAssertion(Annotation( "UniProt") "calcidiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol") AnnotationAssertion(Annotation( "ChemIDplus") "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol") AnnotationAssertion(Annotation( "JCBN") "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol") AnnotationAssertion(Annotation( "ChEBI") "25(OH)D3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "25-Hydroxyvitamin D3") AnnotationAssertion(Annotation( "JCBN") "25-hydroxycholecalciferol") AnnotationAssertion(Annotation( "ChEBI") "25-hydroxyvitamin D3") AnnotationAssertion(Annotation( "PDBeChem") "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcifediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcifediol anhydrous") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rayaldee") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "calcifediol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "calcifediol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "calcifediolum") AnnotationAssertion( "CHEBI:17933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcidiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diisopropyl fluorophosphate) AnnotationAssertion( "0") AnnotationAssertion( "C6H14FO3P") AnnotationAssertion( "InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3") AnnotationAssertion( "MUCZHBLJLSDCSD-UHFFFAOYSA-N") AnnotationAssertion( "184.14572") AnnotationAssertion( "184.06646") AnnotationAssertion( "CC(C)OP(F)(=O)OC(C)C") AnnotationAssertion( "CHEBI:14166") AnnotationAssertion( "CHEBI:4598") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-91-4") AnnotationAssertion( "DrugBank:DB00677") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1494") AnnotationAssertion( "KEGG:C00202") AnnotationAssertion( "KEGG:D00043") AnnotationAssertion( "Wikipedia:Isoflurophate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diisopropyl fluorophosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis(propan-2-yl) fluorophosphate") AnnotationAssertion(Annotation( "UniProt") "diisopropyl fluorophosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DFP") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropoxyphosphoryl fluoride") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropyl fluorophosphonate") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropyl phosphofluoridate") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropyl phosphorofluoridate") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropylfluorophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropylfluorophosphoric acid ester") AnnotationAssertion(Annotation( "ChemIDplus") "Diisopropylphosphorofluoridate") AnnotationAssertion(Annotation( "ChemIDplus") "Fluorodiisopropyl phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Isofluorphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isoflurophate") AnnotationAssertion(Annotation( "ChemIDplus") "Isoflurophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl fluophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl phosphorofluoridate") AnnotationAssertion(Annotation( "ChemIDplus") "Neoglaucit") AnnotationAssertion(Annotation( "ChemIDplus") "O,O'-Diisopropyl phosphoryl fluoride") AnnotationAssertion( "CHEBI:17941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diisopropyl fluorophosphate") SubClassOf( ) # Class: (5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione) AnnotationAssertion( "An oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by a methyl and ethyl group at position 5. It is a metabolite of paramethadione.") AnnotationAssertion( "0") AnnotationAssertion( "C6H9NO3") AnnotationAssertion( "InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)") AnnotationAssertion( "MGHNWMRNFGYJKE-UHFFFAOYSA-N") AnnotationAssertion( "143.142") AnnotationAssertion( "143.05824") AnnotationAssertion( "CCC1(C)OC(=O)NC1=O") AnnotationAssertion( "CHEBI:143436") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52387-52-7") AnnotationAssertion( "Chemspider:202740") AnnotationAssertion( "HMDB:HMDB0061082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1185541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13234047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33805707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34723750") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-ethyl-5-methyl-2,4-oxazolidinedione") AnnotationAssertion(Annotation( "ChEBI") "5-ethyl-5-methyloxazolidine-2,4-dione") AnnotationAssertion( "CHEBI:179636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-ethyl-5-methyl-1,3-oxazolidine-2,4-dione") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butyrate) AnnotationAssertion( "A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7O2") AnnotationAssertion( "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1") AnnotationAssertion( "FERIUCNNQQJTOY-UHFFFAOYSA-M") AnnotationAssertion( "87.09718") AnnotationAssertion( "87.04515") AnnotationAssertion( "CCCC([O-])=O") AnnotationAssertion( "CHEBI:13924") AnnotationAssertion( "CHEBI:22946") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3601060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:461-55-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324289") AnnotationAssertion( "KEGG:C00246") AnnotationAssertion( "MetaCyc:BUTYRIC_ACID") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7496326") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3601060") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0035") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butanoate") AnnotationAssertion(Annotation( "IUPAC") "butyrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-butanoate") AnnotationAssertion(Annotation( "ChEBI") "1-butyrate") AnnotationAssertion(Annotation( "ChEBI") "1-propanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]2-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "butanate") AnnotationAssertion(Annotation( "ChEBI") "butanoate") AnnotationAssertion(Annotation( "UniProt") "butanoate") AnnotationAssertion(Annotation( "ChemIDplus") "butanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "n-butanoate") AnnotationAssertion(Annotation( "ChemIDplus") "n-butyrate") AnnotationAssertion(Annotation( "ChEBI") "propanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "propylformate") AnnotationAssertion( "CHEBI:17968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butyrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleoside triphosphate) AnnotationAssertion( "0") AnnotationAssertion( "C5H12O13P3R") AnnotationAssertion( "373.063") AnnotationAssertion( "372.94908") AnnotationAssertion( "CHEBI:15047") AnnotationAssertion( "CHEBI:26559") AnnotationAssertion( "CHEBI:8846") AnnotationAssertion( "KEGG:C03802") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ribonucleoside triphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphates") AnnotationAssertion( "CHEBI:17972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside triphosphate") SubClassOf( ) # Class: (ubiquinol) AnnotationAssertion( "0") AnnotationAssertion( "C9H12O4(C5H8)n") AnnotationAssertion( "CHEBI:15278") AnnotationAssertion( "CHEBI:27182") AnnotationAssertion( "CHEBI:9851") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56275-39-9") AnnotationAssertion( "KEGG:C00390") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ubiquinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CoQH2") AnnotationAssertion(Annotation( "ChEBI") "QH(2)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "QH2") AnnotationAssertion(Annotation( "UniProt") "a ubiquinol") AnnotationAssertion(Annotation( "ChEBI") "coenzymes QH2") AnnotationAssertion(Annotation( "ChEBI") "reduced ubiquinone") AnnotationAssertion(Annotation( "ChEBI") "ubiquinols") AnnotationAssertion( "CHEBI:17976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ubiquinol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acyl-CoA) AnnotationAssertion( "A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C22H35N7O17P3RS") AnnotationAssertion( "C22H35N7O17P3SR") AnnotationAssertion( "794.53600") AnnotationAssertion( "794.10230") AnnotationAssertion( "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O") AnnotationAssertion( "CHEBI:13727") AnnotationAssertion( "CHEBI:13802") AnnotationAssertion( "CHEBI:22223") AnnotationAssertion( "CHEBI:2455") AnnotationAssertion( "KEGG:C00040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11264983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11524729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16495773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21514367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21541677") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acyl-CoA") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acyl coenzyme A") AnnotationAssertion( "CHEBI:17984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl-CoA") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzyl alcohol) AnnotationAssertion( "An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O") AnnotationAssertion( "InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2") AnnotationAssertion( "WVDDGKGOMKODPV-UHFFFAOYSA-N") AnnotationAssertion( "108.13782") AnnotationAssertion( "108.05751") AnnotationAssertion( "OCc1ccccc1") AnnotationAssertion( "CHEBI:13888") AnnotationAssertion( "CHEBI:22742") AnnotationAssertion( "CHEBI:3053") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:878307") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-51-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-51-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-51-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:334") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26514") AnnotationAssertion( "HMDB:HMDB0003119") AnnotationAssertion( "KEGG:C00556") AnnotationAssertion( "KEGG:C03485") AnnotationAssertion( "KEGG:D00077") AnnotationAssertion( "KNApSAcK:C00029811") AnnotationAssertion( "MetaCyc:BENZYL-ALCOHOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11766131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21557223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22036973") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:878307") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0278") AnnotationAssertion( "Wikipedia:Benzyl_Alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzyl alcohol") AnnotationAssertion(Annotation( "UniProt") "benzyl alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylmethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(hydroxymethyl)benzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aromatic alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzenemethanol") AnnotationAssertion(Annotation( "ChEBI") "Benzylalkohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxymethylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylcarbinol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylmethanol") AnnotationAssertion(Annotation( "ChemIDplus") "alcoholum benzylicum") AnnotationAssertion(Annotation( "ChemIDplus") "alcool benzylique") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Hydroxytoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-toluenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzenecarbinol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzylic alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenylmethyl alcohol") AnnotationAssertion( "CHEBI:17987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl alcohol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sucrose) AnnotationAssertion( "A glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1") AnnotationAssertion( "CZMRCDWAGMRECN-UGDNZRGBSA-N") AnnotationAssertion( "342.29650") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:15128") AnnotationAssertion( "CHEBI:26812") AnnotationAssertion( "CHEBI:45795") AnnotationAssertion( "CHEBI:9314") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:90825") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-50-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-50-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-50-1") AnnotationAssertion( "DrugBank:DB02772") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4610") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:97695") AnnotationAssertion( "HMDB:HMDB0000258") AnnotationAssertion( "KEGG:C00089") AnnotationAssertion( "KEGG:D00025") AnnotationAssertion( "KEGG:D06533") AnnotationAssertion( "KEGG:G00370") AnnotationAssertion( "KNApSAcK:C00001151") AnnotationAssertion( "MetaCyc:SUCROSE") AnnotationAssertion( "PDBeChem:SUC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11021636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11093712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11111003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12065720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12706980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13508893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15291457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15660210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15792978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15845855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16228482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16304615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16313996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16525719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16660545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16663947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16665852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17233733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17597061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19199566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19726178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21703290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21972845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22085755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22404833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22751876") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1435311") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:90825") AnnotationAssertion( "Wikipedia:Sucrose") AnnotationAssertion(Annotation( "PDBeChem") "SUCROSE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sucrose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-fructofuranosyl alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "UniProt") "sucrose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cane sugar") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Saccharose") AnnotationAssertion(Annotation( "ChEBI") "Sacharose") AnnotationAssertion(Annotation( "HMDB") "White sugar") AnnotationAssertion(Annotation( "JCBN") "beta-D-Fruf-(2<->1)-alpha-D-Glcp") AnnotationAssertion(Annotation( "ChEBI") "sacarosa") AnnotationAssertion(Annotation( "ChemIDplus") "table sugar") AnnotationAssertion( "CHEBI:17992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sucrose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloride) AnnotationAssertion( "A halide anion formed when chlorine picks up an electron to form an an anion.") AnnotationAssertion( "-1") AnnotationAssertion( "Cl") AnnotationAssertion( "InChI=1S/ClH/h1H/p-1") AnnotationAssertion( "VEXZGXHMUGYJMC-UHFFFAOYSA-M") AnnotationAssertion( "35.45270") AnnotationAssertion( "34.96940") AnnotationAssertion( "[Cl-]") AnnotationAssertion( "CHEBI:13291") AnnotationAssertion( "CHEBI:13970") AnnotationAssertion( "CHEBI:3616") AnnotationAssertion( "CHEBI:3731") AnnotationAssertion( "CHEBI:48804") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587171") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16887-00-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16887-00-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:16887-00-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:14910") AnnotationAssertion( "KEGG:C00115") AnnotationAssertion( "KEGG:C00698") AnnotationAssertion( "PDBeChem:CL") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0884") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloride") AnnotationAssertion(Annotation( "UniProt") "chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloride(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CHLORIDE ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloride ion") AnnotationAssertion(Annotation( "ChemIDplus") "Chloride(1-)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Chlorine anion") AnnotationAssertion(Annotation( "IUPAC") "Cl(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cl-") AnnotationAssertion( "CHEBI:17996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aralkylamine) AnnotationAssertion( "An alkylamine in which the alkyl group is substituted by an aromatic group.") AnnotationAssertion( "0") AnnotationAssertion( "CH4NR") AnnotationAssertion( "30.049") AnnotationAssertion( "30.03437") AnnotationAssertion( "NC[*]") AnnotationAssertion( "CHEBI:13816") AnnotationAssertion( "CHEBI:13860") AnnotationAssertion( "CHEBI:22615") AnnotationAssertion( "CHEBI:2802") AnnotationAssertion( "CHEBI:2861") AnnotationAssertion( "KEGG:C01890") AnnotationAssertion( "MetaCyc:Arylalkylamines") AnnotationAssertion( "Wikipedia:Arylalkylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aralkylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arylalkylamine") AnnotationAssertion(Annotation( "ChEBI") "aralkylamines") AnnotationAssertion( "CHEBI:18000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aralkylamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fumaric acid) AnnotationAssertion( "A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+") AnnotationAssertion( "VZCYOOQTPOCHFL-OWOJBTEDSA-N") AnnotationAssertion( "116.07220") AnnotationAssertion( "116.01096") AnnotationAssertion( "OC(=O)\\C=C\\C(O)=O") AnnotationAssertion( "CHEBI:24124") AnnotationAssertion( "CHEBI:42743") AnnotationAssertion( "CHEBI:5190") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605763") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-17-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-17-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-17-8") AnnotationAssertion( "DrugBank:DB01677") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3229") AnnotationAssertion( "FooDB:FDB003291") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49855") AnnotationAssertion( "HMDB:HMDB0000134") AnnotationAssertion( "KEGG:C00122") AnnotationAssertion( "KEGG:D02308") AnnotationAssertion( "KNApSAcK:C00001183") AnnotationAssertion( "MetaCyc:FUM") AnnotationAssertion( "PDBeChem:FUM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21414846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22113915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22217732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22516248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23472183") AnnotationAssertion( "PPDB:1347") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605763") AnnotationAssertion( "Wikipedia:Fumaric_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-but-2-enedioic acid") AnnotationAssertion(Annotation( "PDBeChem") "FUMARIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fumaric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(2E)-2-butenedioic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-2-butenedioic acid") AnnotationAssertion(Annotation( "ChEBI") "E297") AnnotationAssertion(Annotation( "ChEBI") "Fumarsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "trans-1,2-ethylenedicarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "trans-Butenedioic acid") AnnotationAssertion(Annotation( "IUPAC") "trans-but-2-enedioic acid") AnnotationAssertion(Annotation( "ChEBI") "trans-ethene-1,2-dioic acid") AnnotationAssertion( "CHEBI:18012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fumaric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysine) AnnotationAssertion( "An L-alpha-amino acid; the L-isomer of lysine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-N") AnnotationAssertion( "146.18764") AnnotationAssertion( "146.10553") AnnotationAssertion( "NCCCC[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:13135") AnnotationAssertion( "CHEBI:21351") AnnotationAssertion( "CHEBI:43950") AnnotationAssertion( "CHEBI:6264") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722531") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-87-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-87-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-87-1") AnnotationAssertion( "DrugBank:DB00123") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1622") AnnotationAssertion( "ECMDB:ECMDB00182") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364182") AnnotationAssertion( "HMDB:HMDB0000182") AnnotationAssertion( "KEGG:C00047") AnnotationAssertion( "KEGG:D02304") AnnotationAssertion( "KNApSAcK:C00001378") AnnotationAssertion( "MetaCyc:LYS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17051348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22019452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22064742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23167968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23325920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23722415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24064214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24831709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8587651") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722531") AnnotationAssertion( "Wikipedia:Lysine") AnnotationAssertion( "YMDB:YMDB00330") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2,6-diaminohexanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Lysine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-lysine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2,6-diaminohexanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-alpha,epsilon-diaminocaproic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-lysine") AnnotationAssertion(Annotation( "PDBeChem") "6-ammonio-L-norleucine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "K") AnnotationAssertion(Annotation( "HMDB") "L-2,6-Diaminocaproic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Lysin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Lys") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lysine acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lysina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lysine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lysinum") AnnotationAssertion( "CHEBI:18019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dialkyl ketone) AnnotationAssertion( "0") AnnotationAssertion( "COR2") AnnotationAssertion( "28.01010") AnnotationAssertion( "27.99491") AnnotationAssertion( "[*]C([*])=O") AnnotationAssertion( "CHEBI:14136") AnnotationAssertion( "CHEBI:23663") AnnotationAssertion( "CHEBI:4485") AnnotationAssertion( "KEGG:C02146") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dialkyl ketone") AnnotationAssertion(Annotation( "UniProt") "dialkyl ketone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dialkyl ketones") AnnotationAssertion( "CHEBI:18044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialkyl ketone") SubClassOf( ) # Class: (1,2,4-triazole-3-carboxamide) AnnotationAssertion( "A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an aminocarbonyl group at position 3. It is the major catabolite and aglycon of ribavirin.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4N4O") AnnotationAssertion( "InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)") AnnotationAssertion( "ZEWJFUNFEABPGL-UHFFFAOYSA-N") AnnotationAssertion( "112.092") AnnotationAssertion( "112.03851") AnnotationAssertion( "NC(=O)C1=NNC=N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3641-08-5") AnnotationAssertion( "Chemspider:58634") AnnotationAssertion( "HMDB:HMDB0244869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1368697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1368721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17845853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21202621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:212973") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:2737800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6660848") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:775120") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-1,2,4-triazole-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-(aminocarbonyl)-1H-1,2,4-triazole") AnnotationAssertion(Annotation( "ChEBI") "3-carbamoyl-1H-1,2,4-triazole") AnnotationAssertion( "CHEBI:180482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,4-triazole-3-carboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperidine) AnnotationAssertion( "An azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11N") AnnotationAssertion( "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2") AnnotationAssertion( "NQRYJNQNLNOLGT-UHFFFAOYSA-N") AnnotationAssertion( "85.150") AnnotationAssertion( "85.08915") AnnotationAssertion( "C1CCNCC1") AnnotationAssertion( "CHEBI:14841") AnnotationAssertion( "CHEBI:26146") AnnotationAssertion( "CHEBI:45123") AnnotationAssertion( "CHEBI:8238") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-89-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-89-4") AnnotationAssertion( "Chemspider:7791") AnnotationAssertion( "FooDB:FDB012644") AnnotationAssertion( "HMDB:HMDB0034301") AnnotationAssertion( "KEGG:C01746") AnnotationAssertion( "KNApSAcK:C00051876") AnnotationAssertion( "MetaCyc:PIPERIDINE") AnnotationAssertion( "PDBeChem:PIP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12355363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15017096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25897321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32120931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33021609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5300194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5308835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:799462") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:102438") AnnotationAssertion( "Wikipedia:Piperidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Azacyclohexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexahydropyridine") AnnotationAssertion(Annotation( "ChemIDplus") "Piperidin") AnnotationAssertion(Annotation( "ChEBI") "azinane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cyclopentimine") AnnotationAssertion(Annotation( "ChemIDplus") "cypentil") AnnotationAssertion(Annotation( "ChemIDplus") "hexazane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pentamethyleneamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pentamethyleneimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pentamethylenimine") AnnotationAssertion(Annotation( "ChemIDplus") "perhydropyridine") AnnotationAssertion(Annotation( "IUPAC") "pip") AnnotationAssertion( "CHEBI:18049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamine) AnnotationAssertion( "An optically active form of glutamine having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-VKHMYHEASA-N") AnnotationAssertion( "146.14458") AnnotationAssertion( "146.06914") AnnotationAssertion( "N[C@@H](CCC(N)=O)C(O)=O") AnnotationAssertion( "CHEBI:13110") AnnotationAssertion( "CHEBI:21308") AnnotationAssertion( "CHEBI:42812") AnnotationAssertion( "CHEBI:42814") AnnotationAssertion( "CHEBI:42899") AnnotationAssertion( "CHEBI:42943") AnnotationAssertion( "CHEBI:6227") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1723797") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-85-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-85-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-85-9") AnnotationAssertion( "DrugBank:DB00130") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1311") AnnotationAssertion( "ECMDB:ECMDB00641") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3509") AnnotationAssertion( "HMDB:HMDB0000641") AnnotationAssertion( "KEGG:C00064") AnnotationAssertion( "KEGG:D00015") AnnotationAssertion( "KNApSAcK:C00001359") AnnotationAssertion( "LINCS:LSM-4741") AnnotationAssertion( "MetaCyc:GLN") AnnotationAssertion( "PDBeChem:GLN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11139387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15204730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22055478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22206385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22453904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723797") AnnotationAssertion( "Wikipedia:Glutamine") AnnotationAssertion( "YMDB:YMDB00002") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glutamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,5-diamino-5-oxopentanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-4-carbamoylbutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2,5-diamino-5-oxopentanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "GLUTAMINE") AnnotationAssertion(Annotation( "HMDB") "Glutamic acid 5-amide") AnnotationAssertion(Annotation( "HMDB") "Glutamic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-glutamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-2-Aminoglutaramic acid") AnnotationAssertion(Annotation( "ChEBI") "L-2-aminoglutaramic acid") AnnotationAssertion(Annotation( "DrugBank") "L-2-aminoglutaramic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Glutamin") AnnotationAssertion(Annotation( "ChEBI") "L-Glutaminsaeure-5-amid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-glutamic acid gamma-amide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Levoglutamide") AnnotationAssertion(Annotation( "ChEBI") "Q") AnnotationAssertion( "CHEBI:18050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorprothixene(1+)) AnnotationAssertion( "A tertiary ammonium ion that is the conjugate acid of chlorprothixene resulting from the protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H19ClNS") AnnotationAssertion( "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1") AnnotationAssertion( "WSPOMRSOLSGNFJ-UHFFFAOYSA-O") AnnotationAssertion( "316.870") AnnotationAssertion( "316.09212") AnnotationAssertion( "[H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorprothixene cation") AnnotationAssertion( "CHEBI:180503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorprothixene(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lipid) AnnotationAssertion( "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids.") AnnotationAssertion( "CHEBI:14517") AnnotationAssertion( "CHEBI:25054") AnnotationAssertion( "CHEBI:6486") AnnotationAssertion( "KEGG:C01356") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lipid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lipids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:18059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipid") SubClassOf( ) # Class: (molnupiravir) AnnotationAssertion( "A nucleoside analogue that is N(4)-hydroxycytidine in which the 5'-hydroxy group is replaced by a (2-methylpropanoyl)oxy group. It is the prodrug of the active antiviral ribonucleoside analog N(4)-hydroxycytidine (EIDD-1931), has activity against a number of RNA viruses including SARS-CoV-2, MERS-CoV, and seasonal and pandemic influenza viruses. It is currently in phase III trials for the treatment of patients with COVID-19.") AnnotationAssertion( "0") AnnotationAssertion( "C13H19N3O7") AnnotationAssertion( "InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1") AnnotationAssertion( "HTNPEHXGEKVIHG-QCNRFFRDSA-N") AnnotationAssertion( "329.309") AnnotationAssertion( "329.12230") AnnotationAssertion( "CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2349386-89-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2492423-29-5") AnnotationAssertion( "Chemspider:84400552") AnnotationAssertion( "KEGG:D11943") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8461366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31645453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31910262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31945316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32253226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32503814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32714193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33030468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33273742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33290476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33561864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33588727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33649113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33664631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33863887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33902254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33961695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33989635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34056192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34118236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34244768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34271264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34337170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34381216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34425873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34509661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34518697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34571361") AnnotationAssertion( "Wikipedia:Molnupiravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxy-5'-O-(2-methylpropanoyl)-3,4-dihydrocytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EIDD 1931 5'-isopropylester") AnnotationAssertion(Annotation( "ChEBI") "EIDD 2801") AnnotationAssertion(Annotation( "ChemIDplus") "EIDD-2801") AnnotationAssertion(Annotation( "ChemIDplus") "MK-4482") AnnotationAssertion(Annotation( "ChemIDplus") "N(4)-hydroxycytidine 5'-isopropylester") AnnotationAssertion(Annotation( "ChemIDplus") "beta-D-N(4)-hydroxycytidine-5'-isopropyl ester") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "molnupiravir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "molnupiravirum") AnnotationAssertion(Annotation( "IUPAC") "{(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl 2-methylpropanoate") AnnotationAssertion( "CHEBI:180653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molnupiravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N(4)-hydroxycytidine) AnnotationAssertion( "A nucleoside analogue that is cytidine which carries a hydroxy group at the N(4)-positon. It has broad-spectrum antiviral activity against influenza, SARS-CoV , SARS-CoV-2 and MERS-CoV.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N3O6") AnnotationAssertion( "InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "XCUAIINAJCDIPM-XVFCMESISA-N") AnnotationAssertion( "259.218") AnnotationAssertion( "259.08044") AnnotationAssertion( "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3258-02-4") AnnotationAssertion( "Chemspider:170635") AnnotationAssertion( "DrugBank:DB15660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31494195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31578288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31645453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32253226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33290476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33327924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33649113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33807492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33989635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34186107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34357881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34381216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34503974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34509661") AnnotationAssertion(Annotation( "ChemIDplus") "N(4)-hydroxycytidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxy-3,4-dihydrocytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(hydroxyimino)-3,4-dihydropyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-N-hydroxycytidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-oxime uridine") AnnotationAssertion(Annotation( "ChEBI") "EIDD 1931") AnnotationAssertion(Annotation( "DrugBank") "EIDD-1931") AnnotationAssertion(Annotation( "ChemIDplus") "N-hydroxycytidine") AnnotationAssertion(Annotation( "DrugBank") "NHC") AnnotationAssertion(Annotation( "DrugBank") "beta-D-N(4)-hydroxycytidine") AnnotationAssertion( "CHEBI:180654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(4)-hydroxycytidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phylloquinone) AnnotationAssertion( "A member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones.") AnnotationAssertion( "0") AnnotationAssertion( "C31H46O2") AnnotationAssertion( "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1") AnnotationAssertion( "MBWXNTAXLNYFJB-NKFFZRIASA-N") AnnotationAssertion( "450.707") AnnotationAssertion( "450.34978") AnnotationAssertion( "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O") AnnotationAssertion( "CHEBI:11611") AnnotationAssertion( "CHEBI:14833") AnnotationAssertion( "CHEBI:26105") AnnotationAssertion( "CHEBI:45148") AnnotationAssertion( "CHEBI:8181") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-80-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-80-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-80-0") AnnotationAssertion( "Chemspider:4447652") AnnotationAssertion( "DrugBank:DB01022") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2843") AnnotationAssertion( "HMDB:HMDB0003555") AnnotationAssertion( "KEGG:C02059") AnnotationAssertion( "KEGG:D00148") AnnotationAssertion( "KNApSAcK:C00002868") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR02030028") AnnotationAssertion( "MetaCyc:2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE") AnnotationAssertion( "PDBeChem:PQN") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6577341") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8180628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1009028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10701947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10893417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11003724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15686525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15773196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19588895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19996170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21169510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21645693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21844348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21914559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27337968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2851012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30609653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32090699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32109957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32221088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32222983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32445363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33793953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33968245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34134516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5511811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7657478") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2568816") AnnotationAssertion( "Wikipedia:Phytomenadione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione") AnnotationAssertion(Annotation( "PDBeChem") "PHYLLOQUINONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phylloquinone") AnnotationAssertion(Annotation( "UniProt") "phylloquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-phytyl-1,4-naphthochinon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-methyl-3-phytyl-1,4-naphthoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "3-phytylmenadione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mephyton") AnnotationAssertion(Annotation( "ChemIDplus") "Phyllochinon") AnnotationAssertion(Annotation( "ChemIDplus") "Phyllochinonum") AnnotationAssertion(Annotation( "ChemIDplus") "Phytonadionum") AnnotationAssertion(Annotation( "ChemIDplus") "Phytylmenadione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin K1") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-phylloquinone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fitomenadiona") AnnotationAssertion(Annotation( "ChemIDplus") "fitomenadione") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phytomenadione") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phytomenadionum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "phytonadione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trans-Phylloquinone") AnnotationAssertion(Annotation( "ChEBI") "vitamin K1") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin K1(20)") AnnotationAssertion( "CHEBI:18067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phylloquinone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycosaminoglycan) AnnotationAssertion( "Any polysaccharide containing a substantial proportion of aminomonosaccharide residues.") AnnotationAssertion( "CHEBI:14361") AnnotationAssertion( "CHEBI:24398") AnnotationAssertion( "CHEBI:5495") AnnotationAssertion( "KEGG:C02545") AnnotationAssertion( "Wikipedia:Glycosaminoglycan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycosaminoglycan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycosaminoglycan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Glykosaminoglykan") AnnotationAssertion(Annotation( "IUPAC") "glicosaminoglicano") AnnotationAssertion(Annotation( "IUPAC") "glycosaminoglycane") AnnotationAssertion(Annotation( "ChEBI") "glycosaminoglycans") AnnotationAssertion( "CHEBI:18085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosaminoglycan") SubClassOf( ) # Class: (myo-inositol polyphosphate) AnnotationAssertion( "CHEBI:10604") AnnotationAssertion( "CHEBI:12833") AnnotationAssertion( "KEGG:C11525") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "myo-Inositol polyphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "myo-inositol polyphosphates") AnnotationAssertion( "CHEBI:18087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol polyphosphate") SubClassOf( ) # Class: ((R)-nicardipine) AnnotationAssertion( "The R-enantiomer of nicardipine.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29N3O6") AnnotationAssertion( "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/t24-/m1/s1") AnnotationAssertion( "ZBBHBTPTTSWHBA-XMMPIXPASA-N") AnnotationAssertion( "479.533") AnnotationAssertion( "479.20564") AnnotationAssertion( "[H][C@@]1(C2=CC=CC(=C2)[N+]([O-])=O)C(C(=O)OC)=C(C)NC(C)=C1C(=O)OCCN(C)CC1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76093-35-1") AnnotationAssertion( "Chemspider:5036254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10204680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11214770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2432901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2981533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3023614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3350056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7503807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8641321") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[benzyl(methyl)amino]ethyl methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-nicardipine") AnnotationAssertion(Annotation( "ChEBI") "(R)-YC-93 free base") AnnotationAssertion(Annotation( "ChEBI") "R-(-)-nicardipine") AnnotationAssertion( "CHEBI:180904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nicardipine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) AnnotationAssertion( "A dihydropyridine that is 1,4-dihydropyridine substituted by a methyl, {2-[benzyl(methyl)amino]ethoxy}carbonyl, 3-nitrophenyl, methoxycarbonyl and methyl groups at positions 2, 3, 4, 5 and 6, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29N3O6") AnnotationAssertion( "InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3") AnnotationAssertion( "ZBBHBTPTTSWHBA-UHFFFAOYSA-N") AnnotationAssertion( "479.533") AnnotationAssertion( "479.20564") AnnotationAssertion( "COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(benzylmethylamino)ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion( "CHEBI:180905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (suramin(6-)) AnnotationAssertion( "An organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3.") AnnotationAssertion( "-6") AnnotationAssertion( "C51H34N6O23S6") AnnotationAssertion( "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6") AnnotationAssertion( "FIAFUQMPZJWCLV-UHFFFAOYSA-H") AnnotationAssertion( "1291.220") AnnotationAssertion( "1290.00325") AnnotationAssertion( "CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8,8'-{carbonylbis[iminobenzene-3,1-diylcarbonylimino(4-methylbenzene-3,1-diyl)carbonylimino]}dinaphthalene-1,3,5-trisulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "suramin") AnnotationAssertion(Annotation( "ChEBI") "suramin hexanion") AnnotationAssertion( "CHEBI:180911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suramin(6-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclohexanol) AnnotationAssertion( "An alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O") AnnotationAssertion( "InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2") AnnotationAssertion( "HPXRVTGHNJAIIH-UHFFFAOYSA-N") AnnotationAssertion( "100.15888") AnnotationAssertion( "100.08882") AnnotationAssertion( "OC1CCCCC1") AnnotationAssertion( "CHEBI:14051") AnnotationAssertion( "CHEBI:23471") AnnotationAssertion( "CHEBI:4013") AnnotationAssertion( "CHEBI:41739") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-93-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-93-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-93-0") AnnotationAssertion( "DrugBank:DB03703") AnnotationAssertion( "KEGG:C00854") AnnotationAssertion( "MetaCyc:CYCLOHEXANOL") AnnotationAssertion( "PDBeChem:CXL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11682644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23825601") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906744") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0175") AnnotationAssertion( "Wikipedia:Cyclohexanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclohexanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohexanol") AnnotationAssertion(Annotation( "UniProt") "cyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclohexanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclohexan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclohexyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexahydrophenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexalin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Hydrophenol") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxycyclohexane") AnnotationAssertion( "CHEBI:18099") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexose) AnnotationAssertion( "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose).") AnnotationAssertion( "CHEBI:14399") AnnotationAssertion( "CHEBI:24590") AnnotationAssertion( "CHEBI:5709") AnnotationAssertion( "GlyGen:G70994MS") AnnotationAssertion( "GlyTouCan:G70994MS") AnnotationAssertion( "KEGG:C00738") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[axxxxh-1x_1-5_2*NCC/3=O]/1/") AnnotationAssertion(Annotation( "ChEBI") "hexoses") AnnotationAssertion( "CHEBI:18133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexose") SubClassOf( ) # Class: (catechol) AnnotationAssertion( "A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O2") AnnotationAssertion( "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H") AnnotationAssertion( "YCIMNLLNPGFGHC-UHFFFAOYSA-N") AnnotationAssertion( "110.11064") AnnotationAssertion( "110.03678") AnnotationAssertion( "Oc1ccccc1O") AnnotationAssertion( "CHEBI:135158") AnnotationAssertion( "CHEBI:13950") AnnotationAssertion( "CHEBI:23054") AnnotationAssertion( "CHEBI:3467") AnnotationAssertion( "CHEBI:41441") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:471401") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120-80-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120-80-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-80-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12385-08-9") AnnotationAssertion( "DrugBank:DB02232") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2936") AnnotationAssertion( "HMDB:HMDB0000957") AnnotationAssertion( "KEGG:C00090") AnnotationAssertion( "KEGG:C01785") AnnotationAssertion( "KEGG:C15571") AnnotationAssertion( "KNApSAcK:C00002644") AnnotationAssertion( "MetaCyc:CATECHOL") AnnotationAssertion( "PDBeChem:CAQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10651166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15951152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16610220") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471401") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0097") AnnotationAssertion( "Wikipedia:Catechol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Catechol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2-diol") AnnotationAssertion(Annotation( "UniProt") "catechol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Dihydroxybenzene") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxyphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Brenzcatechin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrocatechol") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxyphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Benzenediol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-hydroxyphenol") AnnotationAssertion(Annotation( "ChEBI") "pyrocatechin") AnnotationAssertion( "CHEBI:18135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catechol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen halide) AnnotationAssertion( "0") AnnotationAssertion( "HX") AnnotationAssertion( "1.008") AnnotationAssertion( "1.00783") AnnotationAssertion( "*[H]") AnnotationAssertion( "CHEBI:13368") AnnotationAssertion( "CHEBI:37140") AnnotationAssertion( "CHEBI:5599") AnnotationAssertion(Annotation( "IUPAC") "hydrogen halide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen halides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrogen halides") AnnotationAssertion( "CHEBI:18140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen halide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R,R)-alpha-tocopherol) AnnotationAssertion( "An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils.") AnnotationAssertion( "0") AnnotationAssertion( "C29H50O2") AnnotationAssertion( "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1") AnnotationAssertion( "GVJHHUAWPYXKBD-IEOSBIPESA-N") AnnotationAssertion( "430.70610") AnnotationAssertion( "430.38108") AnnotationAssertion( "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1") AnnotationAssertion( "CHEBI:10336") AnnotationAssertion( "CHEBI:12343") AnnotationAssertion( "CHEBI:46509") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5300493") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-02-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-02-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-02-9") AnnotationAssertion( "Chemspider:14265") AnnotationAssertion( "DrugBank:DB00163") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4280") AnnotationAssertion( "FooDB:FDB000565") AnnotationAssertion( "HMDB:HMDB0001893") AnnotationAssertion( "KEGG:C02477") AnnotationAssertion( "KNApSAcK:C00007366") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR02020001") AnnotationAssertion( "MetaCyc:ALPHA-TOCOPHEROL") AnnotationAssertion( "PDBeChem:VIV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11427352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12899840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14657365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16512933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17031012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17310859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19389964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19663978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20209471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21591326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23599266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28694484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31013594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33197771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94012") AnnotationAssertion( "Wikipedia:Alpha-Tocopherol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol") AnnotationAssertion(Annotation( "ChemIDplus") "(R,R,R)-alpha-tocopherol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-alpha-tocopherol") AnnotationAssertion(Annotation( "UniProt") "(+)-alpha-tocopherol") AnnotationAssertion(Annotation( "PDBeChem") "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol") AnnotationAssertion(Annotation( "ChemIDplus") "(2R,4'R,8'R)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "(all-R)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "5,7,8-trimethyltocol") AnnotationAssertion(Annotation( "ChEBI") "RRR-alpha-tocopherol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin E") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "d-alpha-tocopherol") AnnotationAssertion( "CHEBI:18145") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R,R)-alpha-tocopherol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethene) AnnotationAssertion( "0") AnnotationAssertion( "C2H4") AnnotationAssertion( "InChI=1S/C2H4/c1-2/h1-2H2") AnnotationAssertion( "VGGSQFUCUMXWEO-UHFFFAOYSA-N") AnnotationAssertion( "28.05316") AnnotationAssertion( "28.03130") AnnotationAssertion( "C=C") AnnotationAssertion( "CHEBI:14230") AnnotationAssertion( "CHEBI:24000") AnnotationAssertion( "CHEBI:4899") AnnotationAssertion( "BPDB:2009") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730731") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-85-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-85-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-85-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:214") AnnotationAssertion( "KEGG:C06547") AnnotationAssertion( "KNApSAcK:C00000175") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0359") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethene") AnnotationAssertion(Annotation( "UniProt") "ethene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aethen") AnnotationAssertion(Annotation( "ChEBI") "Aethylen") AnnotationAssertion(Annotation( "IUPAC") "CH2=CH2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylene") AnnotationAssertion(Annotation( "ChEBI") "H2C=CH2") AnnotationAssertion(Annotation( "ChEBI") "R-1150") AnnotationAssertion( "CHEBI:18153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polysaccharide) AnnotationAssertion( "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues.") AnnotationAssertion( "CHEBI:14864") AnnotationAssertion( "CHEBI:26205") AnnotationAssertion( "CHEBI:8322") AnnotationAssertion( "KEGG:C00420") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polysaccharide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polysaccharides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycan") AnnotationAssertion(Annotation( "ChEBI") "Glycane") AnnotationAssertion(Annotation( "ChEBI") "Glykan") AnnotationAssertion(Annotation( "ChEBI") "Glykane") AnnotationAssertion(Annotation( "IUPAC") "glycans") AnnotationAssertion(Annotation( "ChEBI") "polisacarido") AnnotationAssertion(Annotation( "IUPAC") "polisacaridos") AnnotationAssertion( "CHEBI:18154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysaccharide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (selenic acid) AnnotationAssertion( "0") AnnotationAssertion( "H2O4Se") AnnotationAssertion( "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)") AnnotationAssertion( "QYHFIVBSNOWOCQ-UHFFFAOYSA-N") AnnotationAssertion( "144.97348") AnnotationAssertion( "145.91183") AnnotationAssertion( "[H]O[Se](=O)(=O)O[H]") AnnotationAssertion( "CHEBI:26624") AnnotationAssertion( "CHEBI:9088") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-08-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7783-08-6") AnnotationAssertion( "KEGG:C05697") AnnotationAssertion( "PDBeChem:SE4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Selenic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidodioxidoselenium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "selenic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2SeO4") AnnotationAssertion(Annotation( "IUPAC") "[SeO2(OH)2]") AnnotationAssertion( "CHEBI:18170") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyrosine) AnnotationAssertion( "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)") AnnotationAssertion( "OUYCCCASQSFEME-UHFFFAOYSA-N") AnnotationAssertion( "181.18858") AnnotationAssertion( "181.07389") AnnotationAssertion( "NC(Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion( "CHEBI:15277") AnnotationAssertion( "CHEBI:27176") AnnotationAssertion( "CHEBI:9800") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:515881") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55520-40-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:556-03-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27744") AnnotationAssertion( "KEGG:C01536") AnnotationAssertion( "KNApSAcK:C00001397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:515881") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tyrosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-3-(p-hydroxyphenyl)propionic acid") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(4-hydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-(p-Hydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChEBI") "Tyr") AnnotationAssertion(Annotation( "ChEBI") "Tyrosin") AnnotationAssertion(Annotation( "ChEBI") "Y") AnnotationAssertion(Annotation( "ChEBI") "tirosina") AnnotationAssertion( "CHEBI:18186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Polydextrose) AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2") AnnotationAssertion( "DLRVVLDZNNYCBX-UHFFFAOYSA-N") AnnotationAssertion( "342.297") AnnotationAssertion( "342.11621") AnnotationAssertion( "O1C(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C(O)C1CO") AnnotationAssertion( "Chemspider:30782594") AnnotationAssertion( "HMDB:HMDB0133305") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:181906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Polydextrose") SubClassOf( ) # Class: (10-deacetylbaccatin III) AnnotationAssertion( "0") AnnotationAssertion( "C29H36O10") AnnotationAssertion( "InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1") AnnotationAssertion( "YWLXLRUDGLRYDR-ZHPRIASZSA-N") AnnotationAssertion( "544.59014") AnnotationAssertion( "544.23085") AnnotationAssertion( "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C") AnnotationAssertion( "CHEBI:11300") AnnotationAssertion( "CHEBI:693") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:32981-86-5") AnnotationAssertion( "KEGG:C11700") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "10-Deacetylbaccatin III") AnnotationAssertion(Annotation( "UniProt") "10-deacetylbaccatin III") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:18193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "10-deacetylbaccatin III") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzylpenicillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18N2O4S") AnnotationAssertion( "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1") AnnotationAssertion( "JGSARLDLIJGVTE-MBNYWOFBSA-N") AnnotationAssertion( "334.392") AnnotationAssertion( "334.09873") AnnotationAssertion( "N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O") AnnotationAssertion( "CHEBI:14743") AnnotationAssertion( "CHEBI:25866") AnnotationAssertion( "CHEBI:45073") AnnotationAssertion( "CHEBI:7962") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:44740") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-33-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-33-6") AnnotationAssertion( "DrugBank:DB01053") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2082") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:781913") AnnotationAssertion( "HMDB:HMDB0015186") AnnotationAssertion( "KEGG:C05551") AnnotationAssertion( "KEGG:D02336") AnnotationAssertion( "LINCS:LSM-3229") AnnotationAssertion( "PDBeChem:PNN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11906332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12850488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1709917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24485692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27731424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29355985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6161899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7716788") AnnotationAssertion( "Patent:US3024169") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:44740") AnnotationAssertion( "Wikipedia:Benzylpenicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzylpenicillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(2-phenylacetamido)penicillanic acid") AnnotationAssertion(Annotation( "ChEBI") "PCG") AnnotationAssertion(Annotation( "PDBeChem") "PENICILLIN G") AnnotationAssertion(Annotation( "ChEBI") "PG") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Penicillin G") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bencilpenicilina") AnnotationAssertion(Annotation( "ChEBI") "bensylpenicillin") AnnotationAssertion(Annotation( "ChEBI") "benzyl benicillin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benzylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzylpenicilline") AnnotationAssertion(Annotation( "ChemIDplus") "benzylpenicillinic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzylpenicillinum") AnnotationAssertion(Annotation( "ChemIDplus") "free penicillin II") AnnotationAssertion( "CHEBI:18208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylpenicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrulline) AnnotationAssertion( "The parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13N3O3") AnnotationAssertion( "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)") AnnotationAssertion( "RHGKLRLOHDJJDR-UHFFFAOYSA-N") AnnotationAssertion( "175.18584") AnnotationAssertion( "175.09569") AnnotationAssertion( "NC(CCCNC(N)=O)C(O)=O") AnnotationAssertion( "CHEBI:14002") AnnotationAssertion( "CHEBI:3730") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725417") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2328251") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:627-77-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:627-77-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11094453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11113071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11696417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1378088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16082501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16708633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17005970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17513438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17558653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17693747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18437289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18440672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18989563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21129371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482070") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725417") AnnotationAssertion( "Wikipedia:Citrulline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-5-(carbamoylamino)pentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Citrulline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(5)-carbamoylornithine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "citrulline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-5-uredovaleric acid") AnnotationAssertion(Annotation( "IUPAC") "Cit") AnnotationAssertion(Annotation( "ChEBI") "Citrullin") AnnotationAssertion(Annotation( "ChemIDplus") "DL-2-amino-5-ureidovaleric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(5)-(aminocarbonyl)-DL-ornithine") AnnotationAssertion(Annotation( "ChEBI") "N(5)-(aminocarbonyl)ornithine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(5)-carbamoyl-DL-ornithine") AnnotationAssertion(Annotation( "ChEBI") "citrulina") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dl-citrulline") AnnotationAssertion( "CHEBI:18211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrulline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selenite(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "O3Se") AnnotationAssertion( "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2") AnnotationAssertion( "MCAHWIHFGHIESP-UHFFFAOYSA-L") AnnotationAssertion( "126.95820") AnnotationAssertion( "127.90236") AnnotationAssertion( "[O-][Se]([O-])=O") AnnotationAssertion( "CHEBI:15077") AnnotationAssertion( "CHEBI:9090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14124-67-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100833") AnnotationAssertion( "KEGG:C05684") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0741") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "selenite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidoselenate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxoselenate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxoselenate(IV)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Selenit") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Selenite") AnnotationAssertion(Annotation( "IUPAC") "[SeO3](2-)") AnnotationAssertion(Annotation( "UniProt") "selenite") AnnotationAssertion( "CHEBI:18212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenite(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium hydroxide) AnnotationAssertion( "A solution of ammonia in water.") AnnotationAssertion( "0") AnnotationAssertion( "H5NO") AnnotationAssertion( "InChI=1S/H3N.H2O/h1H3;1H2") AnnotationAssertion( "VHUUQVKOLVNVRT-UHFFFAOYSA-N") AnnotationAssertion( "35.04580") AnnotationAssertion( "35.03711") AnnotationAssertion( "[NH4+].[OH-]") AnnotationAssertion( "CHEBI:13408") AnnotationAssertion( "CHEBI:13772") AnnotationAssertion( "CHEBI:22535") AnnotationAssertion( "CHEBI:7436") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44476209") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44570233") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1336-21-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1336-21-6") AnnotationAssertion( "KEGG:C01358") AnnotationAssertion( "KEGG:D04594") AnnotationAssertion( "MetaCyc:NH4OH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21145665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21375888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21450410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21535717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21535721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21939976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22532436") AnnotationAssertion( "PPDB:34") AnnotationAssertion( "Wikipedia:Ammonium_hydroxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ammonium hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonium hydroxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ammoniumhydroxid") AnnotationAssertion(Annotation( "ChEBI") "E527") AnnotationAssertion(Annotation( "ChEBI") "NH4OH") AnnotationAssertion(Annotation( "ChEBI") "agua de amoniaco") AnnotationAssertion(Annotation( "ChemIDplus") "ammonia aqueous") AnnotationAssertion(Annotation( "ChemIDplus") "ammonia solution") AnnotationAssertion(Annotation( "ChemIDplus") "ammonia water") AnnotationAssertion(Annotation( "ChEBI") "ammoniaque") AnnotationAssertion(Annotation( "ChEBI") "hidroxido de amonio") AnnotationAssertion(Annotation( "ChEBI") "hydroxyde d'ammonium") AnnotationAssertion( "CHEBI:18219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium hydroxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xylose) AnnotationAssertion( "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "150.130") AnnotationAssertion( "150.05282") AnnotationAssertion( "CHEBI:10085") AnnotationAssertion( "CHEBI:15332") AnnotationAssertion( "CHEBI:27348") AnnotationAssertion( "CHEBI:33944") AnnotationAssertion( "CHEBI:46500") AnnotationAssertion( "KEGG:C01394") AnnotationAssertion( "Wikipedia:Xylose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xylose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xylo-pentose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xylose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DL-xylose") AnnotationAssertion(Annotation( "JCBN") "Xyl") AnnotationAssertion( "CHEBI:18222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xylose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutamic acid) AnnotationAssertion( "An alpha-amino acid that is glutaric acid bearing a single amino substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)") AnnotationAssertion( "WHUUTDBJXJRKMK-UHFFFAOYSA-N") AnnotationAssertion( "147.12930") AnnotationAssertion( "147.05316") AnnotationAssertion( "NC(CCC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:24314") AnnotationAssertion( "CHEBI:5431") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723799") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:617-65-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:617-65-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:617-65-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101971") AnnotationAssertion( "KEGG:C00302") AnnotationAssertion( "KEGG:D04341") AnnotationAssertion( "KNApSAcK:C00001358") AnnotationAssertion( "KNApSAcK:C00019577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24616376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24984001") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723799") AnnotationAssertion( "Wikipedia:Glutamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminopentanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminoglutaric acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "DL-Glutamic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Glutaminic acid") AnnotationAssertion(Annotation( "ChEBI") "E") AnnotationAssertion(Annotation( "ChEBI") "Glu") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutaminic acid") AnnotationAssertion(Annotation( "ChEBI") "Glutaminsaeure") AnnotationAssertion( "CHEBI:18237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dopamine) AnnotationAssertion( "Catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO2") AnnotationAssertion( "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2") AnnotationAssertion( "VYFYYTLLBUKUHU-UHFFFAOYSA-N") AnnotationAssertion( "153.17840") AnnotationAssertion( "153.07898") AnnotationAssertion( "NCCc1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:11695") AnnotationAssertion( "CHEBI:11930") AnnotationAssertion( "CHEBI:14203") AnnotationAssertion( "CHEBI:1764") AnnotationAssertion( "CHEBI:23886") AnnotationAssertion( "CHEBI:43686") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-61-6") AnnotationAssertion( "DrugBank:DB00988") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:947") AnnotationAssertion( "HMDB:HMDB0000073") AnnotationAssertion( "KEGG:C03758") AnnotationAssertion( "KEGG:D07870") AnnotationAssertion( "KNApSAcK:C00001408") AnnotationAssertion( "LINCS:LSM-4630") AnnotationAssertion( "MetaCyc:DOPAMINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10629745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11149432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9422813") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1072822") AnnotationAssertion( "Wikipedia:Dopamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-aminoethyl)benzene-1,2-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dopamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-(3,4-Dihydroxyphenyl)ethylamine") AnnotationAssertion(Annotation( "ChEBI") "2-(3,4-dihydroxyphenyl)ethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4-Dihydroxyphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Hydroxytyramine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-(2-Aminoethyl)-1,2-benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-(2-Aminoethyl)benzene-1,2-diol") AnnotationAssertion(Annotation( "ChEBI") "4-(2-aminoethyl)-1,2-benzenediol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-aminoethyl)catechol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-aminoethyl)pyrocatechol") AnnotationAssertion(Annotation( "DrugBank") "Deoxyepinephrine") AnnotationAssertion(Annotation( "DrugBank") "Hydroxytyramin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dopamina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dopamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dopaminum") AnnotationAssertion( "CHEBI:18243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1->4)-beta-D-glucan) AnnotationAssertion( "A beta-D-glucan in which the glucose units are connected by (1->4) linkages.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H10O5)nH2O") AnnotationAssertion( "CHEBI:10812") AnnotationAssertion( "CHEBI:23063") AnnotationAssertion( "CHEBI:3529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-34-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9004-34-6") AnnotationAssertion( "HMDB:HMDB0006944") AnnotationAssertion( "KEGG:C00760") AnnotationAssertion( "KEGG:D00093") AnnotationAssertion( "KEGG:G10481") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->4)-beta-D-glucopyranan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-beta-D-Glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-beta-D-Glucosyl)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-beta-D-Glucosyl)n-1") AnnotationAssertion(Annotation( "IUBMB") "(1,4-beta-D-glucosyl)n") AnnotationAssertion(Annotation( "UniProt") "(1,4-beta-D-glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-beta-D-Glucan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cellulose") AnnotationAssertion( "CHEBI:18246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1->4)-beta-D-glucan") SubClassOf( ) # Class: (iron atom) AnnotationAssertion( "An iron group element atom that has atomic number 26.") AnnotationAssertion( "0") AnnotationAssertion( "Fe") AnnotationAssertion( "InChI=1S/Fe") AnnotationAssertion( "XEEYBQQBJWHFJM-UHFFFAOYSA-N") AnnotationAssertion( "55.84500") AnnotationAssertion( "55.93494") AnnotationAssertion( "[Fe]") AnnotationAssertion( "CHEBI:13322") AnnotationAssertion( "CHEBI:24872") AnnotationAssertion( "CHEBI:5974") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-89-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7439-89-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7439-89-6") AnnotationAssertion( "DrugBank:DB01592") AnnotationAssertion( "HMDB:HMDB0015531") AnnotationAssertion( "KEGG:C00023") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4122945") AnnotationAssertion( "WebElements:Fe") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "26Fe") AnnotationAssertion(Annotation( "ChEBI") "Eisen") AnnotationAssertion(Annotation( "IUPAC") "Fe") AnnotationAssertion(Annotation( "UniProt") "Fe") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iron") AnnotationAssertion(Annotation( "ChEBI") "fer") AnnotationAssertion(Annotation( "IUPAC") "ferrum") AnnotationAssertion(Annotation( "ChEBI") "hierro") AnnotationAssertion(Annotation( "ChEBI") "iron") AnnotationAssertion( "CHEBI:18248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleoside) AnnotationAssertion( "Any nucleoside where the sugar component is D-ribose.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O4R") AnnotationAssertion( "133.123") AnnotationAssertion( "133.05008") AnnotationAssertion( "OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:13014") AnnotationAssertion( "CHEBI:13015") AnnotationAssertion( "CHEBI:13685") AnnotationAssertion( "CHEBI:21085") AnnotationAssertion( "CHEBI:26560") AnnotationAssertion( "CHEBI:4240") AnnotationAssertion( "CHEBI:8844") AnnotationAssertion( "KEGG:C00911") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ribonucleoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a ribonucleoside") AnnotationAssertion(Annotation( "ChEBI") "ribonucleosides") AnnotationAssertion( "CHEBI:18254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (ornithine) AnnotationAssertion( "An alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12N2O2") AnnotationAssertion( "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)") AnnotationAssertion( "AHLPHDHHMVZTML-UHFFFAOYSA-N") AnnotationAssertion( "132.16106") AnnotationAssertion( "132.08988") AnnotationAssertion( "NCCCC(N)C(O)=O") AnnotationAssertion( "CHEBI:7784") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722296") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:616-07-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:847696") AnnotationAssertion( "KEGG:C01602") AnnotationAssertion( "KNApSAcK:C00001384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15449570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722296") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-diaminopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ornithine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ornithine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,5-Diaminopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,5-Diaminovaleric acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Ornithine") AnnotationAssertion(Annotation( "IUPAC") "Orn") AnnotationAssertion( "CHEBI:18257") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornithine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,3',5-triiodo-L-thyronine) AnnotationAssertion( "An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12I3NO4") AnnotationAssertion( "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1") AnnotationAssertion( "AUYYCJSJGJYCDS-LBPRGKRZSA-N") AnnotationAssertion( "650.97350") AnnotationAssertion( "650.79004") AnnotationAssertion( "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O") AnnotationAssertion( "CHEBI:11701") AnnotationAssertion( "CHEBI:11702") AnnotationAssertion( "CHEBI:13059") AnnotationAssertion( "CHEBI:19894") AnnotationAssertion( "CHEBI:45840") AnnotationAssertion( "CHEBI:9722") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2710227") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6893-02-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6893-02-3") AnnotationAssertion( "DrugBank:DB00279") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1585") AnnotationAssertion( "HMDB:HMDB0000265") AnnotationAssertion( "KEGG:C02465") AnnotationAssertion( "KEGG:D08128") AnnotationAssertion( "LINCS:LSM-3991") AnnotationAssertion( "MetaCyc:CPD-10813") AnnotationAssertion( "PDBeChem:T3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11738632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19339791") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2710227") AnnotationAssertion( "Wikipedia:Triiodothyronine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3',5-triiodo-L-thyronine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,5,3'-Triiodo-L-thyronine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,5,3'-Triiodothyronine") AnnotationAssertion(Annotation( "PDBeChem") "3,5,3'TRIIODOTHYRONINE") AnnotationAssertion(Annotation( "IUPAC") "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-3,5,3'-Triiodothyronine") AnnotationAssertion(Annotation( "ChemIDplus") "L-T3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Liothyronine") AnnotationAssertion(Annotation( "IUPAC") "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine") AnnotationAssertion(Annotation( "ChEBI") "T3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "T3") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tertroxin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tresitope") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triiodothyronine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "liothyronine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "liothyronine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "liothyroninum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "liotironina") AnnotationAssertion( "CHEBI:18258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,3',5-triiodo-L-thyronine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecanoate) AnnotationAssertion( "A medium-chain fatty acid anion that is the conjugate base of dodecanoic acid (lauric acid); major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C12H23O2") AnnotationAssertion( "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1") AnnotationAssertion( "POULHZVOKOAJMA-UHFFFAOYSA-M") AnnotationAssertion( "199.310") AnnotationAssertion( "199.17035") AnnotationAssertion( "C(CCCCCCCC)CCC([O-])=O") AnnotationAssertion( "CHEBI:14187") AnnotationAssertion( "CHEBI:23863") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588839") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:333430") AnnotationAssertion( "KEGG:C02679") AnnotationAssertion( "MetaCyc:DODECANOATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3588839") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecanoate") AnnotationAssertion(Annotation( "UniProt") "dodecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-undecanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "C12 fatty acid anion") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]10-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "dodecoate") AnnotationAssertion(Annotation( "ChEBI") "dodecylate") AnnotationAssertion(Annotation( "ChEBI") "duodecyclate") AnnotationAssertion(Annotation( "ChEBI") "duodecylate") AnnotationAssertion(Annotation( "ChEBI") "laurate") AnnotationAssertion(Annotation( "ChEBI") "laurostearate") AnnotationAssertion(Annotation( "ChEBI") "n-dodecanoate") AnnotationAssertion(Annotation( "ChEBI") "undecane-1-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "vulvate") AnnotationAssertion( "CHEBI:18262") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1->6)-alpha-D-glucan) AnnotationAssertion( "An alpha-D-glucan in which the glucose units are connected by (1->6) linkages.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H10O5)nH2O") AnnotationAssertion( "CHEBI:10818") AnnotationAssertion( "CHEBI:23650") AnnotationAssertion( "CHEBI:4467") AnnotationAssertion( "KEGG:C00372") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,6-alpha-D-Glucosyl)n") AnnotationAssertion(Annotation( "IUBMB") "(1,6-alpha-D-glucosyl)n") AnnotationAssertion(Annotation( "UniProt") "(1,6-alpha-D-glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,6-alpha-D-Glucan") AnnotationAssertion( "CHEBI:18269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1->6)-alpha-D-glucan") SubClassOf( ) # Class: (2'-deoxyribonucleoside) AnnotationAssertion( "0") AnnotationAssertion( "C5H9O3R") AnnotationAssertion( "117.123") AnnotationAssertion( "117.05517") AnnotationAssertion( "OC[C@H]1O[C@@H]([*])C[C@@H]1O") AnnotationAssertion( "CHEBI:1083") AnnotationAssertion( "CHEBI:11394") AnnotationAssertion( "CHEBI:11567") AnnotationAssertion( "CHEBI:11568") AnnotationAssertion( "CHEBI:19259") AnnotationAssertion( "CHEBI:19560") AnnotationAssertion( "CHEBI:4421") AnnotationAssertion( "KEGG:C02269") AnnotationAssertion( "KEGG:C03216") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2'-Deoxynucleoside") AnnotationAssertion(Annotation( "ChEBI") "2'-deoxyribonucleosides") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Deoxy-D-ribosyl-base") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deoxynucleoside") AnnotationAssertion(Annotation( "UniProt") "a 2'-deoxyribonucleoside") AnnotationAssertion( "CHEBI:18274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2'-deoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (nucleobase) AnnotationAssertion( "That part of DNA or RNA that may be involved in pairing.") AnnotationAssertion( "CHEBI:13873") AnnotationAssertion( "CHEBI:25598") AnnotationAssertion( "CHEBI:2995") AnnotationAssertion( "KEGG:C00701") AnnotationAssertion( "Wikipedia:Nucleobase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Base") AnnotationAssertion(Annotation( "ChEBI") "nucleobases") AnnotationAssertion( "CHEBI:18282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleobase") SubClassOf( ) # Class: (manganese atom) AnnotationAssertion( "0") AnnotationAssertion( "Mn") AnnotationAssertion( "InChI=1S/Mn") AnnotationAssertion( "PWHULOQIROXLJO-UHFFFAOYSA-N") AnnotationAssertion( "54.93805") AnnotationAssertion( "54.93804") AnnotationAssertion( "[Mn]") AnnotationAssertion( "CHEBI:13382") AnnotationAssertion( "CHEBI:25153") AnnotationAssertion( "CHEBI:6681") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-96-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7439-96-5") AnnotationAssertion( "KEGG:C00034") AnnotationAssertion( "WebElements:Mn") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "25Mn") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Mangan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Manganese") AnnotationAssertion(Annotation( "IUPAC") "Mn") AnnotationAssertion(Annotation( "UniProt") "Mn") AnnotationAssertion(Annotation( "ChEBI") "manganese") AnnotationAssertion(Annotation( "ChEBI") "manganeso") AnnotationAssertion(Annotation( "ChEBI") "manganum") AnnotationAssertion( "CHEBI:18291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methoxypsoralen) AnnotationAssertion( "A 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5.") AnnotationAssertion( "C12H8O4") AnnotationAssertion( "InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3") AnnotationAssertion( "BGEBZHIAGXMEMV-UHFFFAOYSA-N") AnnotationAssertion( "216.04226") AnnotationAssertion( "COc1c2ccoc2cc2oc(=O)ccc12") AnnotationAssertion( "CHEBI:12142") AnnotationAssertion( "CHEBI:12714") AnnotationAssertion( "CHEBI:20599") AnnotationAssertion( "CHEBI:2087") AnnotationAssertion( "CHEBI:21959") AnnotationAssertion( "CHEBI:3067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:484-20-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:484-20-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:484-20-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3021") AnnotationAssertion( "HMDB:HMDB0030637") AnnotationAssertion( "KEGG:C01557") AnnotationAssertion( "KEGG:D07521") AnnotationAssertion( "KNApSAcK:C00000575") AnnotationAssertion( "LINCS:LSM-20001") AnnotationAssertion( "MetaCyc:5-METHOXYFURANOCOUMARIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20433072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22611312") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19560") AnnotationAssertion( "Wikipedia:Bergapten") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methoxy-7H-furo[3,2-g]chromen-7-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Methoxypsoralen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Methoxyfuranocoumarin") AnnotationAssertion(Annotation( "ChEBI") "5-methoxypsoralene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bergapten") AnnotationAssertion(Annotation( "ChemIDplus") "Bergaptene") AnnotationAssertion(Annotation( "ChemIDplus") "Heraclin") AnnotationAssertion(Annotation( "ChemIDplus") "Majudin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Methylbergaptol") AnnotationAssertion(Annotation( "UniProt") "bergapten") AnnotationAssertion( "CHEBI:18293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methoxypsoralen") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histamine) AnnotationAssertion( "A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9N3") AnnotationAssertion( "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)") AnnotationAssertion( "NTYJJOPFIAHURM-UHFFFAOYSA-N") AnnotationAssertion( "111.14518") AnnotationAssertion( "111.07965") AnnotationAssertion( "NCCc1c[nH]cn1") AnnotationAssertion( "CHEBI:14401") AnnotationAssertion( "CHEBI:24596") AnnotationAssertion( "CHEBI:43187") AnnotationAssertion( "CHEBI:817") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-45-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-45-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-45-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1375") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2968") AnnotationAssertion( "HMDB:HMDB0000870") AnnotationAssertion( "KEGG:C00388") AnnotationAssertion( "KEGG:D08040") AnnotationAssertion( "KNApSAcK:C00001414") AnnotationAssertion( "MetaCyc:HISTAMINE") AnnotationAssertion( "PDBeChem:HSM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16399866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19547708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19843401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24101735") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2012") AnnotationAssertion( "Wikipedia:Histamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1H-imidazol-4-yl)ethanamine") AnnotationAssertion(Annotation( "PDBeChem") "HISTAMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Histamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1H-Imidazole-4-ethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-(4-Imidazolyl)ethylamine") AnnotationAssertion( "CHEBI:18295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleic acid) AnnotationAssertion( "A butenedioic acid in which the double bond has cis- (Z)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-") AnnotationAssertion( "VZCYOOQTPOCHFL-UPHRSURJSA-N") AnnotationAssertion( "116.07216") AnnotationAssertion( "116.01096") AnnotationAssertion( "OC(=O)\\C=C/C(O)=O") AnnotationAssertion( "CHEBI:25119") AnnotationAssertion( "CHEBI:43836") AnnotationAssertion( "CHEBI:6653") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1903639") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605762") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-16-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-16-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-16-7") AnnotationAssertion( "DrugBank:DB04299") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49854") AnnotationAssertion( "HMDB:HMDB0000176") AnnotationAssertion( "KEGG:C01384") AnnotationAssertion( "KNApSAcK:C00007417") AnnotationAssertion( "MetaCyc:MALEATE") AnnotationAssertion( "PDBeChem:MAE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10952545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11386868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9591280") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605762") AnnotationAssertion( "Wikipedia:Maleic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-but-2-enedioic acid") AnnotationAssertion(Annotation( "PDBeChem") "MALEIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Maleic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-2-butenedioic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-butenedioic acid") AnnotationAssertion(Annotation( "IUPAC") "H2male") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-1,2-ethylenedicarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-Butenedioic acid") AnnotationAssertion(Annotation( "IUPAC") "cis-but-2-enedioic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-ethene-1,2-dioic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "toxilic acid") AnnotationAssertion( "CHEBI:18300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidyl-L-serine) AnnotationAssertion( "A class of aminophospholipids in which a phosphatidyl group is esterified to the hydroxy group of serine.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12NO10P") AnnotationAssertion( "313.156") AnnotationAssertion( "313.01988") AnnotationAssertion( "C(C(COP(=O)(OC[C@@H](C(=O)O)N)O)OC(=O)*)OC(=O)*") AnnotationAssertion( "CHEBI:14801") AnnotationAssertion( "CHEBI:26041") AnnotationAssertion( "CHEBI:8137") AnnotationAssertion( "DrugBank:DB00144") AnnotationAssertion( "HMDB:HMDB0014291") AnnotationAssertion( "KEGG:C02737") AnnotationAssertion( "MetaCyc:L-1-PHOSPHATIDYL-SERINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10540156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15533308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19687511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3106116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3196084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4153523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8204602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8626656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9677350") AnnotationAssertion( "Patent:EP2322184") AnnotationAssertion( "Patent:HK1046237") AnnotationAssertion( "Patent:US2011098249") AnnotationAssertion( "Wikipedia:Phosphatidylserine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PS") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphatidylserine") AnnotationAssertion(Annotation( "ChEBI") "Ptd-L-Ser") AnnotationAssertion(Annotation( "ChEBI") "phosphatidyl-L-serines") AnnotationAssertion( "CHEBI:18303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidyl-L-serine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deamido-NAD(+)) AnnotationAssertion( "+1") AnnotationAssertion( "C21H27N6O15P2") AnnotationAssertion( "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1") AnnotationAssertion( "SENPVEZBRZQVST-HISDBWNOSA-O") AnnotationAssertion( "665.41804") AnnotationAssertion( "665.10041") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:14103") AnnotationAssertion( "CHEBI:14104") AnnotationAssertion( "CHEBI:23567") AnnotationAssertion( "CHEBI:4340") AnnotationAssertion( "DrugBank:DB04099") AnnotationAssertion( "KEGG:C00857") AnnotationAssertion( "PDBeChem:NXX") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deamido-NAD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deamido-NAD+") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deamino-NAD+") AnnotationAssertion( "CHEBI:18304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deamido-NAD(+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroquinone O-beta-D-glucopyranoside) AnnotationAssertion( "A monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16O7") AnnotationAssertion( "InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1") AnnotationAssertion( "BJRNKVDFDLYUGJ-RMPHRYRLSA-N") AnnotationAssertion( "272.25120") AnnotationAssertion( "272.08960") AnnotationAssertion( "OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:14417") AnnotationAssertion( "CHEBI:2806") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89673") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:497-76-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:497-76-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4267") AnnotationAssertion( "HMDB:HMDB0029943") AnnotationAssertion( "KEGG:C06186") AnnotationAssertion( "KNApSAcK:C00002638") AnnotationAssertion( "LINCS:LSM-5255") AnnotationAssertion( "MetaCyc:HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15287073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9518563") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89673") AnnotationAssertion( "Wikipedia:Arbutin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxyphenyl beta-D-glucopyranoside") AnnotationAssertion(Annotation( "UniProt") "hydroquinone O-beta-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arbutin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroquinone-O-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ursin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uvasol") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxyphenyl beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxyphenyl beta-D-glucoside") AnnotationAssertion( "CHEBI:18305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroquinone O-beta-D-glucopyranoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acrylic acid) AnnotationAssertion( "A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4O2") AnnotationAssertion( "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)") AnnotationAssertion( "NIXOWILDQLNWCW-UHFFFAOYSA-N") AnnotationAssertion( "72.06266") AnnotationAssertion( "72.02113") AnnotationAssertion( "OC(=O)C=C") AnnotationAssertion( "CHEBI:19766") AnnotationAssertion( "CHEBI:19768") AnnotationAssertion( "CHEBI:35853") AnnotationAssertion( "CHEBI:40714") AnnotationAssertion( "CHEBI:8487") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635743") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-10-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-10-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-10-7") AnnotationAssertion( "DrugBank:DB02579") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1817") AnnotationAssertion( "HMDB:HMDB0031647") AnnotationAssertion( "KEGG:C00511") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030193") AnnotationAssertion( "MetaCyc:MY148411") AnnotationAssertion( "MetaCyc:MY149879") AnnotationAssertion( "PDBeChem:AKR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24650085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24673501") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635743") AnnotationAssertion( "Wikipedia:Acrylic_acid") AnnotationAssertion(Annotation( "PDBeChem") "ACRYLIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acrylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prop-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acrylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propenoate") AnnotationAssertion(Annotation( "ChemIDplus") "Propenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vinylformic acid") AnnotationAssertion(Annotation( "ChemIDplus") "acroleic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethylenecarboxylic acid") AnnotationAssertion( "CHEBI:18308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acrylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkane) AnnotationAssertion( "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "CH3R") AnnotationAssertion( "15.035") AnnotationAssertion( "15.02348") AnnotationAssertion( "C[*]") AnnotationAssertion( "CHEBI:13435") AnnotationAssertion( "CHEBI:22317") AnnotationAssertion( "CHEBI:2576") AnnotationAssertion( "KEGG:C01371") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkanes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alkan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RH") AnnotationAssertion(Annotation( "IUPAC") "alcane") AnnotationAssertion(Annotation( "IUPAC") "alcanes") AnnotationAssertion(Annotation( "IUPAC") "alcano") AnnotationAssertion(Annotation( "IUPAC") "alcanos") AnnotationAssertion(Annotation( "UniProt") "an alkane") AnnotationAssertion( "CHEBI:18310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkane") SubClassOf( ) SubClassOf( ) # Class: (Trimethylolpropane) AnnotationAssertion( "0") AnnotationAssertion( "C6H14O3") AnnotationAssertion( "InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3") AnnotationAssertion( "ZJCCRDAZUWHFQH-UHFFFAOYSA-N") AnnotationAssertion( "134.175") AnnotationAssertion( "134.09429") AnnotationAssertion( "OCC(CC)(CO)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-99-6") AnnotationAssertion( "Chemspider:6264") AnnotationAssertion( "PDBeChem:9D2") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-ethyl-2-(hydroxymethyl)propane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trimethylolpropane") SubClassOf( ) # Class: (L-thyroxine) AnnotationAssertion( "The L-enantiomer of thyroxine.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1") AnnotationAssertion( "XUIIKFGFIJCVMT-LBPRGKRZSA-N") AnnotationAssertion( "776.87006") AnnotationAssertion( "776.68669") AnnotationAssertion( "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O") AnnotationAssertion( "CHEBI:13177") AnnotationAssertion( "CHEBI:21406") AnnotationAssertion( "CHEBI:45848") AnnotationAssertion( "CHEBI:7663") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2228515") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7002831") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-48-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-48-9") AnnotationAssertion( "DrugBank:DB00451") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2646") AnnotationAssertion( "KEGG:C01829") AnnotationAssertion( "KEGG:D08125") AnnotationAssertion( "LINCS:LSM-5447") AnnotationAssertion( "PDBeChem:T44") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18996189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20483419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2062236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21035598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24216002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24548294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24610609") AnnotationAssertion( "VSDB:3004") AnnotationAssertion( "Wikipedia:Levothyroxine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Thyroxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-thyroxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,3',5,5'-tetraiodo-L-thyronine") AnnotationAssertion(Annotation( "PDBeChem") "3,5,3',5'-TETRAIODO-L-THYRONINE") AnnotationAssertion(Annotation( "ChemIDplus") "3,5,3',5'-tetraiodo-L-thyronine") AnnotationAssertion(Annotation( "IUPAC") "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-T4") AnnotationAssertion(Annotation( "ChEBI") "LT4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levothyroxin") AnnotationAssertion(Annotation( "PDBeChem") "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine") AnnotationAssertion(Annotation( "ChEBI") "T4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "T4") AnnotationAssertion(Annotation( "ChemIDplus") "levothyroxine") AnnotationAssertion( "CHEBI:18332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-thyroxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sorbitan monostearate) AnnotationAssertion( "0") AnnotationAssertion( "C24H46O6") AnnotationAssertion( "InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1") AnnotationAssertion( "HVUMOYIDDBPOLL-XWVZOOPGSA-N") AnnotationAssertion( "430.626") AnnotationAssertion( "430.32944") AnnotationAssertion( "O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCCCCCCCCCCCC)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1338-41-6") AnnotationAssertion( "Chemspider:16736467") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183394") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sorbitan monostearate") SubClassOf( ) # Class: (vanillin) AnnotationAssertion( "A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O3") AnnotationAssertion( "InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3") AnnotationAssertion( "MWOOGOJBHIARFG-UHFFFAOYSA-N") AnnotationAssertion( "152.149") AnnotationAssertion( "152.04734") AnnotationAssertion( "[H]C(=O)C1=CC(OC)=C(O)C=C1") AnnotationAssertion( "CHEBI:15302") AnnotationAssertion( "CHEBI:1842") AnnotationAssertion( "CHEBI:20380") AnnotationAssertion( "CHEBI:48387") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:472792") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121-33-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:121-33-5") AnnotationAssertion( "FooDB:FDB000838") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3596") AnnotationAssertion( "HMDB:HMDB0012308") AnnotationAssertion( "KEGG:C00755") AnnotationAssertion( "KEGG:D00091") AnnotationAssertion( "KNApSAcK:C00002683") AnnotationAssertion( "KNApSAcK:C00029531") AnnotationAssertion( "MetaCyc:VANILLIN") AnnotationAssertion( "PDBeChem:V55") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7790484") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8235570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18479250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19238838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19812218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21417387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21542597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21846089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22308371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29950589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31661600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33477040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33938405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34013088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34035660") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0193") AnnotationAssertion( "Wikipedia:Vanillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-methoxybenzaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vanillin") AnnotationAssertion(Annotation( "UniProt") "vanillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UM-BBD") "3-methoxy-4-hydroxybenzaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxy-3-methoxy-benzaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxy-3-methoxybenzaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "4-formyl-2-methoxyphenol") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxy-3-methoxybenzaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-hydroxy-m-anisaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vanillaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "methylprotocatechuic aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxy-m-methoxybenzaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-vanillin") AnnotationAssertion(Annotation( "ChEBI") "vaniline") AnnotationAssertion(Annotation( "ChemIDplus") "vanillaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "vanillic aldehyde") AnnotationAssertion( "CHEBI:18346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanillin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-noradrenaline) AnnotationAssertion( "The R-enantiomer of noradrenaline.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1") AnnotationAssertion( "SFLSHLFXELFNJZ-QMMMGPOBSA-N") AnnotationAssertion( "169.17780") AnnotationAssertion( "169.07389") AnnotationAssertion( "NC[C@H](O)c1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:1") AnnotationAssertion( "CHEBI:14668") AnnotationAssertion( "CHEBI:25592") AnnotationAssertion( "CHEBI:258884") AnnotationAssertion( "CHEBI:43725") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2804840") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4231961") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-41-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-41-2") AnnotationAssertion( "DrugBank:DB00368") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1960") AnnotationAssertion( "HMDB:HMDB0000216") AnnotationAssertion( "KEGG:C00547") AnnotationAssertion( "KEGG:D00076") AnnotationAssertion( "KNApSAcK:C00001424") AnnotationAssertion( "PDBeChem:LNR") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2804840") AnnotationAssertion( "Wikipedia:Norepinephrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-arterenol") AnnotationAssertion(Annotation( "IUPHAR") "(-)-noradrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-norepinephrine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-(-)-norepinephrine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-norepinephrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arterenol") AnnotationAssertion(Annotation( "PDBeChem") "L-NOREPINEPHRINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Noradrenaline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Noradrenaline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Norepinephrine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "norepinefrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norepinephrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "norepinephrine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "norepinephrinum") AnnotationAssertion( "CHEBI:18357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-noradrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxsalen) AnnotationAssertion( "A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis.") AnnotationAssertion( "0") AnnotationAssertion( "C12H8O4") AnnotationAssertion( "InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3") AnnotationAssertion( "QXKHYNVANLEOEG-UHFFFAOYSA-N") AnnotationAssertion( "216.18950") AnnotationAssertion( "216.04226") AnnotationAssertion( "COc1c2occc2cc2ccc(=O)oc12") AnnotationAssertion( "CHEBI:10068") AnnotationAssertion( "CHEBI:101063") AnnotationAssertion( "CHEBI:12268") AnnotationAssertion( "CHEBI:12715") AnnotationAssertion( "CHEBI:21960") AnnotationAssertion( "CHEBI:27330") AnnotationAssertion( "CHEBI:27331") AnnotationAssertion( "CHEBI:40342") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:196453") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:298-81-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:298-81-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:298-81-7") AnnotationAssertion( "DrugBank:DB00553") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:30") AnnotationAssertion( "HMDB:HMDB0014693") AnnotationAssertion( "KEGG:C01864") AnnotationAssertion( "KEGG:D00139") AnnotationAssertion( "KNApSAcK:C00000576") AnnotationAssertion( "LINCS:LSM-3410") AnnotationAssertion( "PDBeChem:8MO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15009205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7945434") AnnotationAssertion( "Patent:US2889337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:196453") AnnotationAssertion( "Wikipedia:Methoxsalen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-methoxy-7H-furo[3,2-g]chromen-7-one") AnnotationAssertion(Annotation( "PDBeChem") "METHOXSALEN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methoxsalen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "8-MOP") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "8-MP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "8-Methoxyfuranocoumarin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "8-Methoxypsoralen") AnnotationAssertion(Annotation( "ChemIDplus") "8-methoxy-2',3',6,7-furocoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "8-methoxy-4',5':6,7-furocoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "8-methoxy-[furano-3'.2':6.7-coumarin]") AnnotationAssertion(Annotation( "ChemIDplus") "8-methoxypsoralen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Meladinine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Meloxine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "O-Methylxanthotoxol") AnnotationAssertion(Annotation( "ChEBI") "O-methylxanthotoxol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Oxsoralen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ultra Mop") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Uvadex") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthotoxin") AnnotationAssertion(Annotation( "UniProt") "xanthotoxin") AnnotationAssertion( "CHEBI:18358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxsalen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphosphate(4-)) AnnotationAssertion( "-4") AnnotationAssertion( "O7P2") AnnotationAssertion( "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4") AnnotationAssertion( "XPPKVPWEQAFLFU-UHFFFAOYSA-J") AnnotationAssertion( "173.94332") AnnotationAssertion( "173.91412") AnnotationAssertion( "[O-]P([O-])(=O)OP([O-])([O-])=O") AnnotationAssertion( "CHEBI:13420") AnnotationAssertion( "CHEBI:42009") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14000-31-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26938") AnnotationAssertion( "KEGG:C00013") AnnotationAssertion( "PDBeChem:DPO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diphosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mu-oxido-bis(trioxidophosphate)(4-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mu-oxo-hexaoxodiphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "DIPHOSPHATE") AnnotationAssertion(Annotation( "ChEBI") "Diphosphat") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphosphate") AnnotationAssertion(Annotation( "IUPAC") "P2O7(4-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PPi") AnnotationAssertion(Annotation( "ChEBI") "Pyrophosphat") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrophosphate") AnnotationAssertion(Annotation( "IUPAC") "[O3POPO3](4-)") AnnotationAssertion(Annotation( "ChemIDplus") "pyrophosphate ion") AnnotationAssertion( "CHEBI:18361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphate(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketanserin(1+)) AnnotationAssertion( "A piperidinium ion obtained by protonation of the piperidine nitrogen of ketanserin; major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H23FN3O3") AnnotationAssertion( "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/p+1") AnnotationAssertion( "FPCCSQOGAWCVBH-UHFFFAOYSA-O") AnnotationAssertion( "396.442") AnnotationAssertion( "396.17180") AnnotationAssertion( "FC1=CC=C(C=C1)C(=O)C1CC[NH+](CCN2C(=O)NC3=CC=CC=C3C2=O)CC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)ethyl]-4-(4-fluorobenzoyl)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketanserin cation") AnnotationAssertion( "CHEBI:183638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketanserin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphate(3-)) AnnotationAssertion( "A phosphate ion that is the conjugate base of hydrogenphosphate.") AnnotationAssertion( "-3") AnnotationAssertion( "O4P") AnnotationAssertion( "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3") AnnotationAssertion( "NBIIXXVUZAFLBC-UHFFFAOYSA-K") AnnotationAssertion( "94.97136") AnnotationAssertion( "94.95507") AnnotationAssertion( "[O-]P([O-])([O-])=O") AnnotationAssertion( "CHEBI:14791") AnnotationAssertion( "CHEBI:45024") AnnotationAssertion( "CHEBI:7793") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903772") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14265-44-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14265-44-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1997") AnnotationAssertion( "KEGG:C00009") AnnotationAssertion(Annotation( "ChEBI") "PDBeChem:PO4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903772") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxidophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxophosphate(V)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orthophosphate") AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHATE ION") AnnotationAssertion(Annotation( "IUPAC") "PO4(3-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphate") AnnotationAssertion(Annotation( "IUPAC") "[PO4](3-)") AnnotationAssertion( "CHEBI:18367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sorbitan monooleate) AnnotationAssertion( "0") AnnotationAssertion( "C24H44O6") AnnotationAssertion( "InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1") AnnotationAssertion( "NWGKJDSIEKMTRX-AAZCQSIUSA-N") AnnotationAssertion( "428.610") AnnotationAssertion( "428.31379") AnnotationAssertion( "O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1338-43-8") AnnotationAssertion( "Chemspider:8095979") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sorbitan monooleate") SubClassOf( ) # Class: (nitrile) AnnotationAssertion( "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it.") AnnotationAssertion( "0") AnnotationAssertion( "CNR") AnnotationAssertion( "26.01740") AnnotationAssertion( "26.00307") AnnotationAssertion( "[*]C#N") AnnotationAssertion( "CHEBI:13212") AnnotationAssertion( "CHEBI:13426") AnnotationAssertion( "CHEBI:13660") AnnotationAssertion( "CHEBI:25547") AnnotationAssertion( "CHEBI:7584") AnnotationAssertion( "KEGG:C00726") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrile") AnnotationAssertion(Annotation( "IUPAC") "nitrile") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitriles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Nitril") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "R-CN") AnnotationAssertion(Annotation( "UniProt") "a nitrile") AnnotationAssertion(Annotation( "IUPAC") "nitrilos") AnnotationAssertion( "CHEBI:18379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrile") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Moxidectin) AnnotationAssertion( "0") AnnotationAssertion( "C37H53NO8") AnnotationAssertion( "InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1") AnnotationAssertion( "YZBLFMPOMVTDJY-LSGXYNIPSA-N") AnnotationAssertion( "639.830") AnnotationAssertion( "639.37712") AnnotationAssertion( "O1[C@]2(O[C@@H]([C@H](\\C(=N\\OC)\\C2)C)/C(=C/C(C)C)/C)C[C@]3(OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H](CC(=CC[C@@]1(C3)[H])C)C)([C@H](O)C(=C4)C)[H])[H])[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113507-06-5") AnnotationAssertion( "Chemspider:22901017") AnnotationAssertion( "DrugBank:DB11431") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5286") AnnotationAssertion( "KEGG:D05084") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Moxidectin") SubClassOf( ) # Class: (Orbifloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C19H20F3N3O3") AnnotationAssertion( "InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+") AnnotationAssertion( "QIPQASLPWJVQMH-DTORHVGOSA-N") AnnotationAssertion( "395.382") AnnotationAssertion( "395.14568") AnnotationAssertion( "FC=1C=2N(C3CC3)C=C(C(=O)C2C(F)=C(F)C1N4C[C@H](N[C@H](C4)C)C)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113617-63-3") AnnotationAssertion( "Chemspider:54631") AnnotationAssertion( "DrugBank:DB11443") AnnotationAssertion( "KEGG:D08299") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-triluoro-4-oxoquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Orbifloxacin") SubClassOf( ) # Class: (Danofloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C19H20FN3O3") AnnotationAssertion( "InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1") AnnotationAssertion( "QMLVECGLEOSESV-RYUDHWBXSA-N") AnnotationAssertion( "357.385") AnnotationAssertion( "357.14887") AnnotationAssertion( "FC1=C(N2[C@]3(C[C@](N(C3)C)(C2)[H])[H])C=C4N(C5CC5)C=C(C(=O)C4=C1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112398-08-0") AnnotationAssertion( "Chemspider:64439") AnnotationAssertion( "DrugBank:DB11393") AnnotationAssertion( "KEGG:D07774") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "1-cyclopropyl-6-luoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:183837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Danofloxacin") SubClassOf( ) # Class: (thiamine(1+)) AnnotationAssertion( "A primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H17N4OS") AnnotationAssertion( "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1") AnnotationAssertion( "JZRWCGZRTZMZEH-UHFFFAOYSA-N") AnnotationAssertion( "265.350") AnnotationAssertion( "265.11176") AnnotationAssertion( "CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N") AnnotationAssertion( "CHEBI:15227") AnnotationAssertion( "CHEBI:26941") AnnotationAssertion( "CHEBI:46393") AnnotationAssertion( "CHEBI:9530") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3595616") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-16-6") AnnotationAssertion( "Chemspider:1098") AnnotationAssertion( "DrugBank:DB00152") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2832") AnnotationAssertion( "FooDB:FDB008424") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:334462") AnnotationAssertion( "HMDB:HMDB0000235") AnnotationAssertion( "KEGG:C00378") AnnotationAssertion( "KNApSAcK:C00000775") AnnotationAssertion( "LINCS:LSM-5996") AnnotationAssertion( "MetaCyc:THIAMINE") AnnotationAssertion( "PDBeChem:VIB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10436256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10542220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10883001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11015250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11435118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11899071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11977806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12111441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1538220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15451668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15862682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16645728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17964830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18652651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21706007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21848803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24079939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24768306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7291135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7731897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7733128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8192530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8205249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8522961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8619543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9387133") AnnotationAssertion( "Wikipedia:Thiamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aneurin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antiberiberi factor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin B1") AnnotationAssertion(Annotation( "UniProt") "thiamine") AnnotationAssertion(Annotation( "ChEBI") "thiamine cation") AnnotationAssertion(Annotation( "ChemIDplus") "thiamine ion") AnnotationAssertion(Annotation( "ChEBI") "thiamine(1+) ion") AnnotationAssertion(Annotation( "ChEBI") "thiaminium") AnnotationAssertion(Annotation( "ChEBI") "vitamin B1") AnnotationAssertion( "CHEBI:18385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiamine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-gluconate) AnnotationAssertion( "A gluconate having D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O7") AnnotationAssertion( "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1") AnnotationAssertion( "RGHNJXZEOKUKBD-SQOUGZDYSA-M") AnnotationAssertion( "195.14730") AnnotationAssertion( "195.05103") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O") AnnotationAssertion( "CHEBI:12955") AnnotationAssertion( "CHEBI:20983") AnnotationAssertion( "CHEBI:20985") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3906521") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83544") AnnotationAssertion( "HMDB:HMDB0000625") AnnotationAssertion( "KEGG:C00257") AnnotationAssertion( "MetaCyc:GLUCONATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3906521") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-gluconate") AnnotationAssertion(Annotation( "UniProt") "D-gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "2,3,4,5,6-pentahydroxyhexanoate") AnnotationAssertion(Annotation( "HMDB") "Dextronate") AnnotationAssertion(Annotation( "HMDB") "Glycogenate") AnnotationAssertion(Annotation( "HMDB") "Glyconate") AnnotationAssertion(Annotation( "HMDB") "Maltonate") AnnotationAssertion( "CHEBI:18391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-gluconate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylacetate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H7O2") AnnotationAssertion( "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1") AnnotationAssertion( "WLJVXDMOQOGPHL-UHFFFAOYSA-M") AnnotationAssertion( "135.13998") AnnotationAssertion( "135.04515") AnnotationAssertion( "[O-]C(=O)Cc1ccccc1") AnnotationAssertion( "CHEBI:14779") AnnotationAssertion( "CHEBI:25975") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3539899") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327522") AnnotationAssertion( "MetaCyc:PHENYLACETATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3539899") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0211") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "2-phenylacetate") AnnotationAssertion(Annotation( "ChEBI") "2-phenylethanoate") AnnotationAssertion(Annotation( "ChEBI") "phenylacetate anion") AnnotationAssertion(Annotation( "ChEBI") "phenylacetate(1-)") AnnotationAssertion(Annotation( "ChEBI") "phenylacetic acid anion") AnnotationAssertion( "CHEBI:18401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylacetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen cyanide) AnnotationAssertion( "A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom") AnnotationAssertion( "0") AnnotationAssertion( "CHN") AnnotationAssertion( "InChI=1S/CHN/c1-2/h1H") AnnotationAssertion( "LELOWRISYMNNSU-UHFFFAOYSA-N") AnnotationAssertion( "27.02530") AnnotationAssertion( "27.01090") AnnotationAssertion( "C#N") AnnotationAssertion( "CHEBI:13362") AnnotationAssertion( "CHEBI:5786") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-90-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-90-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-90-8") AnnotationAssertion( "HMDB:HMDB0060292") AnnotationAssertion( "KEGG:C01326") AnnotationAssertion( "KNApSAcK:C00007569") AnnotationAssertion( "MetaCyc:HCN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19849830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26700190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26778429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26823582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26940198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27123778") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718793") AnnotationAssertion( "Wikipedia:Hydrogen_cyanide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen cyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridonitridocarbon") AnnotationAssertion(Annotation( "IUPAC") "hydrogen cyanide") AnnotationAssertion(Annotation( "UniProt") "hydrogen cyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(nitridocarbonate)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Blausaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Cyanwasserstoff") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HCN") AnnotationAssertion(Annotation( "IUPAC") "[CHN]") AnnotationAssertion(Annotation( "IUPAC") "formonitrile") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydrocyanic acid") AnnotationAssertion( "CHEBI:18407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen cyanide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobamamide) AnnotationAssertion( "A member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12.") AnnotationAssertion( "0") AnnotationAssertion( "C72H100CoN18O17P") AnnotationAssertion( "InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1") AnnotationAssertion( "ZIHHMGTYZOSFRC-OUCXYWSSSA-L") AnnotationAssertion( "1579.58180") AnnotationAssertion( "1578.65834") AnnotationAssertion( "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O") AnnotationAssertion( "CHEBI:13739") AnnotationAssertion( "CHEBI:23340") AnnotationAssertion( "CHEBI:3797") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4122932") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13870-90-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13870-90-1") AnnotationAssertion( "DrugBank:DB11191") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:439994") AnnotationAssertion( "HMDB:HMDB0002086") AnnotationAssertion( "KEGG:C00194") AnnotationAssertion( "MetaCyc:ADENOSYLCOBALAMIN") AnnotationAssertion( "PDBeChem:B1Z") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11792214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12093296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17011224") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4122932") AnnotationAssertion( "Wikipedia:Cobamamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cobamamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme") AnnotationAssertion(Annotation( "MetaCyc") "(5,6-dimethylbenzimidazolyl)cobamide coenzyme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Deoxy-5'-adenosyl vitamin B12") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'-Deoxy-5'-adenosylcobalamin") AnnotationAssertion(Annotation( "MetaCyc") "5'-deoxyadenosyl vitamin B12") AnnotationAssertion(Annotation( "MetaCyc") "5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide") AnnotationAssertion(Annotation( "MetaCyc") "5'-deoxyadenosylcobalamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosylcob(III)alamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adenosylcobalamin") AnnotationAssertion(Annotation( "CBN") "AdoCbl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calomide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Calomide") AnnotationAssertion(Annotation( "CBN") "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cobalamin coenzyme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coenzyme B12") AnnotationAssertion(Annotation( "ChemIDplus") "DBC coenzyme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DMBC coenzyme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deoxyadenosylcobalamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dibencozide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Funacomide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin B12 coenzyme") AnnotationAssertion(Annotation( "UniProt") "adenosylcob(III)alamin") AnnotationAssertion(Annotation( "CBN") "adenosylcobalamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme") AnnotationAssertion(Annotation( "MetaCyc") "cobamamid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cobamamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cobamamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cobamamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cobamamidum") AnnotationAssertion(Annotation( "MetaCyc") "cobamide coenzyme") AnnotationAssertion(Annotation( "CBN") "coenzyme B-12") AnnotationAssertion( "CHEBI:18408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobamamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur dioxide) AnnotationAssertion( "0") AnnotationAssertion( "O2S") AnnotationAssertion( "InChI=1S/O2S/c1-3-2") AnnotationAssertion( "RAHZWNYVWXNFOC-UHFFFAOYSA-N") AnnotationAssertion( "64.06480") AnnotationAssertion( "63.96190") AnnotationAssertion( "O=S=O") AnnotationAssertion( "CHEBI:45789") AnnotationAssertion( "CHEBI:8992") AnnotationAssertion( "CHEBI:9351") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7446-09-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7446-09-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7446-09-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1443") AnnotationAssertion( "KEGG:C05532") AnnotationAssertion( "KEGG:C09306") AnnotationAssertion( "KEGG:D05961") AnnotationAssertion( "PDBeChem:SO2") AnnotationAssertion(Annotation( "PDBeChem") "SULFUR DIOXIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfur dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidosulfur") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfur dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "R-764") AnnotationAssertion(Annotation( "IUPAC") "SO2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "SO2") AnnotationAssertion(Annotation( "ChEBI") "Schwefel(IV)-oxid") AnnotationAssertion(Annotation( "ChemIDplus") "Schwefeldioxid") AnnotationAssertion(Annotation( "IUPAC") "[SO2]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulfurous anhydride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulfurous oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulphur dioxide") AnnotationAssertion( "CHEBI:18422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur dioxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (streptidine(2+)) AnnotationAssertion( "A guanidinium ion obtained by protonation of both guanidino groups of streptidine; major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C8H20N6O4") AnnotationAssertion( "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6-") AnnotationAssertion( "MSXMXWJPFIDEMT-FAEUDGQSSA-P") AnnotationAssertion( "264.285") AnnotationAssertion( "264.15351") AnnotationAssertion( "NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diimino}bis(aminomethaniminium)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "streptidine") AnnotationAssertion(Annotation( "ChEBI") "streptidine dication") AnnotationAssertion(Annotation( "IUPAC") "{[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diazanediyl}bis(aminomethaniminium)") AnnotationAssertion( "CHEBI:184376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptidine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bacitracin A zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C66H103N17O16S") AnnotationAssertion( "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1") AnnotationAssertion( "CLKOFPXJLQSYAH-ABRJDSQDSA-N") AnnotationAssertion( "1422.710") AnnotationAssertion( "1421.74894") AnnotationAssertion( "[C@@H]1(C(N[C@H](CC=2C=CC=CC2)C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(NCCCC[C@@H](C(N[C@@H](C(N1)=O)CCC[NH3+])=O)NC([C@@H](NC([C@H](NC([C@@H](NC([C@H]3N=C(SC3)[C@H]([C@H](CC)C)[NH3+])=O)CC(C)C)=O)CCC([O-])=O)=O)[C@@H](C)CC)=O)=O)CC(N)=O)=O)CC(=O)[O-])=O)CC4=CNC=N4)=O)[C@@H](C)CC") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-19353") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "bacitracin A") AnnotationAssertion( "CHEBI:184381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacitracin A zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Zinc carbonate) AnnotationAssertion( "0") AnnotationAssertion( "CO3.Zn") AnnotationAssertion( "InChI=1S/CH2O3.Zn/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2") AnnotationAssertion( "FMRLDPWIRHBCCC-UHFFFAOYSA-L") AnnotationAssertion( "125.390") AnnotationAssertion( "123.91389") AnnotationAssertion( "[Zn+2].[O-]C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3486-35-9") AnnotationAssertion( "Chemspider:17943") AnnotationAssertion( "KEGG:D06368") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "zinc;carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:184449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Zinc carbonate") SubClassOf( ) # Class: (Sorbitan trioleate) AnnotationAssertion( "0") AnnotationAssertion( "C60H108O8") AnnotationAssertion( "InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1") AnnotationAssertion( "PRXRUNOAOLTIEF-ADSICKODSA-N") AnnotationAssertion( "957.516") AnnotationAssertion( "956.80442") AnnotationAssertion( "O1[C@@]([C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)[C@@H](O)C1)([C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26266-58-0") AnnotationAssertion( "Chemspider:8095980") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2R)-2-[(2R,3R,4S)-4-hydroxy-3-[(Z)-octadec-9-enoyl]oxyoxolan-2-yl]-2-[(Z)-octadec-9-enoyl]oxyethyl] (Z)-octadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:184756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sorbitan trioleate") SubClassOf( ) # Class: ((6S)-5-methyltetrahydrofolate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C20H23N7O6") AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12-,13-/m0/s1") AnnotationAssertion( "ZNOVTXRBGFNYRX-STQMWFEESA-L") AnnotationAssertion( "457.43990") AnnotationAssertion( "457.17208") AnnotationAssertion( "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10132446") AnnotationAssertion( "MetaCyc:5-METHYL-THF") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]amino}pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(6S)-5-methyl-5,6,7,8-tetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "(6S)-5-methyltetrahydrofolate") AnnotationAssertion( "CHEBI:18608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6S)-5-methyltetrahydrofolate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sucrose monostearate) AnnotationAssertion( "0") AnnotationAssertion( "C18H36O2.C12H22O11") AnnotationAssertion( "InChI=1S/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h2-17H2,1H3,(H,19,20);4-11,13-20H,1-3H2") AnnotationAssertion( "ONAIRGOTKJCYEY-UHFFFAOYSA-N") AnnotationAssertion( "626.781") AnnotationAssertion( "626.38774") AnnotationAssertion( "O1C(OC2OC(C(O)C(O)C2O)CO)(C(O)C(O)C1CO)CO.OC(=O)CCCCCCCCCCCCCCCCC") AnnotationAssertion( "Chemspider:268428") AnnotationAssertion( "HMDB:HMDB0039580") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;octadecanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:186221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sucrose monostearate") SubClassOf( ) # Class: (Thenyldiamine) AnnotationAssertion( "0") AnnotationAssertion( "C14H19N3S") AnnotationAssertion( "InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3") AnnotationAssertion( "RCGYDFVCAAKKNG-UHFFFAOYSA-N") AnnotationAssertion( "261.390") AnnotationAssertion( "261.12997") AnnotationAssertion( "S1C=C(CN(CCN(C)C)C=2N=CC=CC2)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-79-2") AnnotationAssertion( "Chemspider:6799") AnnotationAssertion( "DrugBank:DB16022") AnnotationAssertion( "HMDB:HMDB0240241") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:186232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Thenyldiamine") SubClassOf( ) SubClassOf( ) # Class: (nicotine) AnnotationAssertion( "A racemate composed of equimolar amounts of (R)- and (S)-nicotine.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:82108") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:82111") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22083-74-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22083-74-5") AnnotationAssertion( "DrugBank:DB00184") AnnotationAssertion( "HMDB:HMDB0014330") AnnotationAssertion( "KEGG:C16150") AnnotationAssertion( "KNApSAcK:C00002057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10751565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11192937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11471991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11559179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11682702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11714820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11719700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11801622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11818389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11860617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12197757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12700710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12965231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14715938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15183514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15251917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15313135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15458549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15707677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15894687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15960296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15961264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16496293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16950410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17167832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17206646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17438652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17498149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17942810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18077004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18311975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18380035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18383130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18651995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18922921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19100331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19287496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19389046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19465085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20338106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20528766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21636612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21822688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21945235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22129149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22218403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22377934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22529223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22573728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22585541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22589423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22792725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22855884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22930863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22935730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23108361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23117126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7097594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7564279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7566693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7807214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7896575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8156919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8545712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8764340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9203638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9450943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9621392") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:82108") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0468") AnnotationAssertion( "Wikipedia:Nicotine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-3-(1-methylpyrrolidin-2-yl)pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-nicotine") AnnotationAssertion(Annotation( "ChemIDplus") "(R,S)-nicotine") AnnotationAssertion(Annotation( "UM-BBD") "(RS)-nicotine") AnnotationAssertion(Annotation( "ChEBI") "nicotin") AnnotationAssertion(Annotation( "ChEBI") "nikotin") AnnotationAssertion( "CHEBI:18723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (baclofen zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of baclofen.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12ClNO2") AnnotationAssertion( "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)") AnnotationAssertion( "KPYSYYIEGFHWSV-UHFFFAOYSA-N") AnnotationAssertion( "213.660") AnnotationAssertion( "213.05566") AnnotationAssertion( "C=1C(=CC=C(C1)C(CC(=O)[O-])C[NH3+])Cl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "baclofen") AnnotationAssertion( "CHEBI:187893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "baclofen zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clofedanol(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C17H21ClNO") AnnotationAssertion( "InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3/p+1") AnnotationAssertion( "WRCHFMBCVFFYEQ-UHFFFAOYSA-O") AnnotationAssertion( "290.810") AnnotationAssertion( "290.13062") AnnotationAssertion( "C(CC[NH+](C)C)(O)(C1=C(Cl)C=CC=C1)C2=CC=CC=C2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "clofedanol") AnnotationAssertion( "CHEBI:187895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofedanol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tacrine(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C13H15N2") AnnotationAssertion( "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1") AnnotationAssertion( "YLJREFDVOIBQDA-UHFFFAOYSA-O") AnnotationAssertion( "199.276") AnnotationAssertion( "199.12297") AnnotationAssertion( "C=1C=CC=C2C1C(=C3CCCCC3=[NH+]2)N") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tacrine") AnnotationAssertion( "CHEBI:187896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tacrine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-(4-hydroxyphenyl)ethanol) AnnotationAssertion( "A phenol substituted at position 4 by a 2-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10O2") AnnotationAssertion( "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2") AnnotationAssertion( "YCCILVSKPBXVIP-UHFFFAOYSA-N") AnnotationAssertion( "138.166") AnnotationAssertion( "138.06808") AnnotationAssertion( "OCCC1=CC=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:501-94-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:501-94-0") AnnotationAssertion( "Chemspider:9964") AnnotationAssertion( "FooDB:FDB012695") AnnotationAssertion( "HMDB:HMDB0004284") AnnotationAssertion( "KEGG:C06044") AnnotationAssertion( "KNApSAcK:C00029515") AnnotationAssertion( "PDBeChem:YRL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21162532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21381678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22824366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25074014") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1859884") AnnotationAssertion( "Wikipedia:Tyrosol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-hydroxyethyl)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxybenzeneethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyphenylethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tyrosol") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyphenethyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "tyrosol") AnnotationAssertion( "CHEBI:1879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(4-hydroxyphenyl)ethanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosiglitazone(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C18H18N3O3S") AnnotationAssertion( "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/p-1") AnnotationAssertion( "YASAKCUCGLMORW-UHFFFAOYSA-M") AnnotationAssertion( "356.420") AnnotationAssertion( "356.10744") AnnotationAssertion( "C1=CC(=CC=C1CC2C([N-]C(S2)=O)=O)OCCN(C)C=3N=CC=CC3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "rosiglitazone") AnnotationAssertion( "CHEBI:188074") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosiglitazone(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oteseconazole) AnnotationAssertion( "0") AnnotationAssertion( "C23H16F7N5O2") AnnotationAssertion( "InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1") AnnotationAssertion( "IDUYJRXRDSPPRC-NRFANRHFSA-N") AnnotationAssertion( "527.403") AnnotationAssertion( "527.11922") AnnotationAssertion( "C([C@@](CN1N=NN=C1)(O)C2=C(C=C(C=C2)F)F)(C3=NC=C(C=C3)C4=CC=C(C=C4)OCC(F)(F)F)(F)F") AnnotationAssertion(Annotation( "SUBMITTER") "CAS:1340593-59-0") AnnotationAssertion(Annotation( "SUBMITTER") "PDBeChem:VT1") AnnotationAssertion(Annotation( "UniProt") "oteseconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "VT-1161") AnnotationAssertion( "CHEBI:188153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oteseconazole") SubClassOf( ) # Class: (palovarotene) AnnotationAssertion( "An olefinic compound that is ethene is which a hydrogen at position 1 is replaced by a 4-carboxyphenyl group and a hydrogen at position 2 is replaced by a 5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl group (the E-stereoisomer). It is a selective retinoic acid receptor gamma (RARgamma) agonist developed by Ipsen, to reduce the formation of new heterotopic ossification in adults and children with fibrodysplasia ossificans progressiva (FOP), a rare bone disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C27H30N2O2") AnnotationAssertion( "InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+") AnnotationAssertion( "YTFHCXIPDIHOIA-DHZHZOJOSA-N") AnnotationAssertion( "414.549") AnnotationAssertion( "414.23073") AnnotationAssertion( "CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\\C=C\\C1=CC=C(C=C1)C(O)=O)=C2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:410528-02-8") AnnotationAssertion( "Chemspider:8470763") AnnotationAssertion( "DrugBank:DB05467") AnnotationAssertion( "KEGG:D09365") AnnotationAssertion( "LINCS:LSM-45512") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7208379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17324249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19876792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26896819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28960501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29120519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30226468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30698142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32245464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34831466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35384641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35530413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35638441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35646981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35802768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35854638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36052494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36542308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36583535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36802022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37643264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37796111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37804430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37934835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37957586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38130748") AnnotationAssertion( "Wikipedia:Palovarotene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{(E)-2-[5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl}benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CLM 001") AnnotationAssertion(Annotation( "DrugCentral") "CLM-001") AnnotationAssertion(Annotation( "DrugBank") "R-667") AnnotationAssertion(Annotation( "DrugBank") "R667") AnnotationAssertion(Annotation( "DrugBank") "RG-667") AnnotationAssertion(Annotation( "ChEBI") "RO 3300074") AnnotationAssertion(Annotation( "DrugCentral") "RO-3300074") AnnotationAssertion(Annotation( "DrugBank") "RO3300074") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sohonos") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovarotene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovaroteno") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovarotenum") AnnotationAssertion( "CHEBI:188559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palovarotene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ertugliflozin) AnnotationAssertion( "0") AnnotationAssertion( "C22H25ClO7") AnnotationAssertion( "InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1") AnnotationAssertion( "MCIACXAZCBVDEE-CUUWFGFTSA-N") AnnotationAssertion( "436.890") AnnotationAssertion( "436.12888") AnnotationAssertion( "ClC1=C(C=C([C@]23O[C@]([C@@H](O)[C@H](O)[C@H]2O)(CO3)CO)C=C1)CC4=CC=C(OCC)C=C4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1210344-57-2") AnnotationAssertion( "Chemspider:26340533") AnnotationAssertion( "DrugBank:DB11827") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5270") AnnotationAssertion( "KEGG:D10313") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(1S,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:188719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ertugliflozin") SubClassOf( ) # Class: (C28-steroid) AnnotationAssertion( "0") AnnotationAssertion( "C28H50") AnnotationAssertion( "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3") AnnotationAssertion( "WAAWMJYYKITCGF-UHFFFAOYSA-N") AnnotationAssertion( "386.708") AnnotationAssertion( "386.39125") AnnotationAssertion( "C1C2C3C(CCC2(C(C1)C(CCC(C(C)C)C)C)C)C4(C(CC3)CCCC4)C") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:C28-Steroids") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16460510") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a C28-steroid") AnnotationAssertion( "CHEBI:188921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C28-steroid") SubClassOf( ) # Class: (Propylene glycol alginate) AnnotationAssertion( "0") AnnotationAssertion( "C17H28O13") AnnotationAssertion( "InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)") AnnotationAssertion( "HDSBZMRLPLPFLQ-UHFFFAOYSA-N") AnnotationAssertion( "440.398") AnnotationAssertion( "440.15299") AnnotationAssertion( "O(C1OC(C(C(O)C1O)C)C(OCC(O)C)=O)C2C(O)C(O)C(OC2C(O)=O)OC") AnnotationAssertion( "HMDB:HMDB0039860") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "3-[3,4-dihydroxy-6-(2-hydroxypropoxycarbonyl)-5-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:189044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propylene glycol alginate") SubClassOf( ) # Class: (Febantel) AnnotationAssertion( "0") AnnotationAssertion( "C20H22N4O6S") AnnotationAssertion( "InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)") AnnotationAssertion( "HMCCXLBXIJMERM-UHFFFAOYSA-N") AnnotationAssertion( "446.480") AnnotationAssertion( "446.12601") AnnotationAssertion( "S(C1=CC(NC(=O)COC)=C(N=C(NC(OC)=O)NC(OC)=O)C=C1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58306-30-2") AnnotationAssertion( "Chemspider:4514715") AnnotationAssertion( "DrugBank:DB11409") AnnotationAssertion( "KEGG:C75732") AnnotationAssertion( "KEGG:D04135") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:189104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Febantel") SubClassOf( ) # Class: (delta-lactone) AnnotationAssertion( "A lactone having a six-membered lactone ring.") AnnotationAssertion(Annotation( "ChEBI") "delta-lactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,5-lactone") AnnotationAssertion(Annotation( "ChEBI") "1,5-lactones") AnnotationAssertion(Annotation( "ChEBI") "delta-lactona") AnnotationAssertion(Annotation( "ChEBI") "delta-lactonas") AnnotationAssertion(Annotation( "ChEBI") "delta-lactones") AnnotationAssertion( "CHEBI:18946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-lactone") SubClassOf( ) # Class: (5-methyltetrahydrofolate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 5-methyltetrahydrofolic acid; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H23N7O6") AnnotationAssertion( "InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/p-2/t12?,13-/m0/s1") AnnotationAssertion( "ZNOVTXRBGFNYRX-ABLWVSNPSA-L") AnnotationAssertion( "457.448") AnnotationAssertion( "457.17208") AnnotationAssertion( "CN1C(CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(4-{[(2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzamido)pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-methyltetrahydrofolic acid dianion") AnnotationAssertion(Annotation( "ChEBI") "N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamate(2-)") AnnotationAssertion( "CHEBI:189667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methyltetrahydrofolate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroperoxy polyunsaturated fatty acid) AnnotationAssertion( "Any polyunsaturated fatty acid carrying one or more hydroperoxy substituents.") AnnotationAssertion( "0") AnnotationAssertion( "CH2O4R") AnnotationAssertion( "78.024") AnnotationAssertion( "77.99531") AnnotationAssertion( "OO[*]C(O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy polyunsaturated fatty acids") AnnotationAssertion( "CHEBI:189832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy polyunsaturated fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic fatty acid) AnnotationAssertion( "Any fatty acid containing two carboxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:189840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic fatty acid dianion) AnnotationAssertion( "Any fatty acid that contains 2 carboxylic groups. Major microspecies at pH 7.3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a dicarboxylic fatty acid") AnnotationAssertion( "CHEBI:189846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic fatty acid dianion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Propylene glycol stearate) AnnotationAssertion( "0") AnnotationAssertion( "C18H36O2.C3H8O2") AnnotationAssertion( "InChI=1S/C18H36O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h2-17H2,1H3,(H,19,20);3-5H,2H2,1H3") AnnotationAssertion( "CMCJFUXWBBHIIL-UHFFFAOYSA-N") AnnotationAssertion( "360.579") AnnotationAssertion( "360.32396") AnnotationAssertion( "OC(=O)CCCCCCCCCCCCCCCCC.OC(CO)C") AnnotationAssertion( "Chemspider:191777") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "octadecanoic acid;propane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:189897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propylene glycol stearate") SubClassOf( ) # Class: ((S)-tianeptine) AnnotationAssertion( "The S-enantiomer of tianeptine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O4S") AnnotationAssertion( "InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m0/s1") AnnotationAssertion( "JICJBGPOMZQUBB-NRFANRHFSA-N") AnnotationAssertion( "436.950") AnnotationAssertion( "436.12236") AnnotationAssertion( "CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9175617") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-{[(11S)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190006") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-tianeptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-tianeptine) AnnotationAssertion( "The R-enantiomer of tianeptine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O4S") AnnotationAssertion( "InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)/t21-/m1/s1") AnnotationAssertion( "JICJBGPOMZQUBB-OAQYLSRUSA-N") AnnotationAssertion( "436.950") AnnotationAssertion( "436.12236") AnnotationAssertion( "CN1C2=CC=CC=C2[C@@H](NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9175617") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-{[(11R)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-tianeptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid) AnnotationAssertion( "A member of the class of dibenzothiazepines that is 3-chloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide substituted by a (6-carboxyhexyl)amino group at position 11.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O4S") AnnotationAssertion( "InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)") AnnotationAssertion( "JICJBGPOMZQUBB-UHFFFAOYSA-N") AnnotationAssertion( "436.950") AnnotationAssertion( "436.12236") AnnotationAssertion( "CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid") AnnotationAssertion(Annotation( "IUPAC") "7-[(3-chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5lambda(6)-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid") AnnotationAssertion( "CHEBI:190008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (calcium silicate) AnnotationAssertion( "An inorganic calcium salt having silicate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "O4Si.Ca.Ca") AnnotationAssertion( "InChI=1S/2Ca.O4Si/c;;1-5(2,3)4/q2*+2;-4") AnnotationAssertion( "JHLNERQLKQQLRZ-UHFFFAOYSA-N") AnnotationAssertion( "172.237") AnnotationAssertion( "171.88177") AnnotationAssertion( "[Ca++].[Ca++].[O-][Si]([O-])([O-])[O-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1344-95-2") AnnotationAssertion( "DrugBank:DB13829") AnnotationAssertion( "KEGG:D03309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21527494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21714086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22900792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24292166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29372528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31146033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32867795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35407959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35480858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35633889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6271550") AnnotationAssertion( "Wikipedia:Calcium_silicate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dicalcium orthosilicate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "CS lafarge") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calflo E") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calsil") AnnotationAssertion(Annotation( "ChEBI") "E-552") AnnotationAssertion(Annotation( "ChEBI") "E552") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Florite R") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Marimet 45") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Micro-Cel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Promaxon P60") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Silmos T") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Solex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Toyofine A") AnnotationAssertion(Annotation( "ChEBI") "belite") AnnotationAssertion(Annotation( "ChemIDplus") "calcium hydrosilicate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium monosilicate") AnnotationAssertion(Annotation( "ChEBI") "calcium orthosilicate") AnnotationAssertion(Annotation( "ChEBI") "dicalcium silicate") AnnotationAssertion(Annotation( "ChEBI") "dicalcium tetraoxidosilane") AnnotationAssertion(Annotation( "ChEBI") "larnite") AnnotationAssertion(Annotation( "ChEBI") "silicic acid calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "silicic acid, calcium salt") AnnotationAssertion( "CHEBI:190294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium silicate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic calcium salt) AnnotationAssertion( "A calcium salt that lacks C-H bonds") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:28457049") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic calcium salt") SubClassOf( ) SubClassOf( ) # Class: (calcium stearate) AnnotationAssertion( "An organic calcium salt of stearic acid. It is a component of some lubricants and surfactants.") AnnotationAssertion( "0") AnnotationAssertion( "C18H35O2.C18H35O2.Ca") AnnotationAssertion( "InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2") AnnotationAssertion( "CJZGTCYPCWQAJB-UHFFFAOYSA-L") AnnotationAssertion( "607.030") AnnotationAssertion( "606.49000") AnnotationAssertion( "[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1592-23-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1592-23-0") AnnotationAssertion( "Chemspider:14587") AnnotationAssertion( "FooDB:FDB011517") AnnotationAssertion( "KEGG:D03310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17016002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18469468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22822530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23983150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24400735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25526671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28030952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30960515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31785939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32204406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33105714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33950770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34517031") AnnotationAssertion( "Patent:CN101602661") AnnotationAssertion( "Wikipedia:Calcium_stearate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium dioctadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "calcium bis(stearate)") AnnotationAssertion(Annotation( "ChEBI") "calcium di(octadecanoate)") AnnotationAssertion(Annotation( "ChemIDplus") "calcium distearate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium octadecanoate") AnnotationAssertion(Annotation( "ChEBI") "octadecanoic acid calcium salt") AnnotationAssertion(Annotation( "ChEBI") "octadecanoic acid calcium salt (2:1)") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanoic acid, calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanoic acid, calcium salt (2:1)") AnnotationAssertion(Annotation( "ChemIDplus") "stearic acid calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "stearic acid, calcium salt") AnnotationAssertion( "CHEBI:190296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium stearate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic magnesium salt) AnnotationAssertion( "A magnesium salt that lacks C-H bonds") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16548135") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic magnesium salt") SubClassOf( ) SubClassOf( ) # Class: (magnesium phosphate) AnnotationAssertion( "A magnesium salt with C-H bonds") AnnotationAssertion( "0") AnnotationAssertion( "O4P.O4P.Mg.Mg.Mg") AnnotationAssertion( "InChI=1S/3Mg.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6") AnnotationAssertion( "GVALZJMUIHGIMD-UHFFFAOYSA-H") AnnotationAssertion( "262.855") AnnotationAssertion( "261.86197") AnnotationAssertion( "P([O-])([O-])([O-])=O.P([O-])([O-])([O-])=O.[Mg+2].[Mg+2].[Mg+2]") AnnotationAssertion(Annotation( "SUBMITTER") "CAS:7757-87-1") AnnotationAssertion(Annotation( "SUBMITTER") "PDBeChem:https://pubchem.ncbi.nlm.nih.gov/compound/Magnesium-phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "TRIMAGNESIUM PHOSPHATE") AnnotationAssertion( "CHEBI:190298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium phosphate") SubClassOf( ) # Class: (organic magnesium salt) AnnotationAssertion( "A magnesium salt with C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic magnesium salt") SubClassOf( ) SubClassOf( ) # Class: (1-aminopropan-2-ol) AnnotationAssertion( "Any amino alcohol that is propan-2-ol substituted by an amino group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C3H9NO") AnnotationAssertion( "InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3") AnnotationAssertion( "HXKKHQJGJAFBHI-UHFFFAOYSA-N") AnnotationAssertion( "75.10970") AnnotationAssertion( "75.06841") AnnotationAssertion( "CC(O)CN") AnnotationAssertion( "CHEBI:610") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-96-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-96-6") AnnotationAssertion( "ECMDB:ECMDB04013") AnnotationAssertion( "HMDB:HMDB0012136") AnnotationAssertion( "KEGG:C05771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4362743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5329339") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605275") AnnotationAssertion( "Wikipedia:1-Amino-2-propanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-aminopropan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-2-aminoethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxypropylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-aminoisopropyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isopropanolamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monoisopropanolamine") AnnotationAssertion( "CHEBI:19030") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-aminopropan-2-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic phosphate salt) AnnotationAssertion( "A phosphate salt that lacks C-H bonds") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11434984") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic phosphate salt") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (tripotassium phosphate) AnnotationAssertion( "An inorganic potassium salt that is the tripotassium salt of phosphoric acid.") AnnotationAssertion( "0") AnnotationAssertion( "O4P.K.K.K") AnnotationAssertion( "InChI=1S/3K.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3") AnnotationAssertion( "LWIHDJKSTIGBAC-UHFFFAOYSA-K") AnnotationAssertion( "212.265") AnnotationAssertion( "211.84454") AnnotationAssertion( "[K+].[K+].[K+].[O-]P([O-])([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND23330970") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7778-53-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7778-53-2") AnnotationAssertion( "Chemspider:56408") AnnotationAssertion( "FooDB:FDB013366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16013388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31735422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34742816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35269614") AnnotationAssertion( "Wikipedia:Tripotassium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tripotassium phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid potassium salt (1:3)") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid tripotassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid, potassium salt (1:3)") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid, tripotassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "potassium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium phosphate (K3PO4)") AnnotationAssertion(Annotation( "ChEBI") "potassium phosphate tribasic") AnnotationAssertion(Annotation( "ChemIDplus") "potassium phosphate, tribasic") AnnotationAssertion(Annotation( "ChEBI") "potassium tribasic phosphate") AnnotationAssertion(Annotation( "ChEBI") "tribasic potassium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tripotassium orthophosphate") AnnotationAssertion( "CHEBI:190301") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tripotassium phosphate") SubClassOf( ) SubClassOf( ) # Class: (inorganic potassium salt) AnnotationAssertion( "A potassium salt that lacks C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic potassium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (inorganic fluoride salt) AnnotationAssertion( "A fluoride salt that lacks C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic fluoride salt") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (inorganic aluminium salt) AnnotationAssertion( "A aluminium salt that lacks C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic aluminium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (inorganic barium salt) AnnotationAssertion( "A barium salt that lacks C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic barium salt") SubClassOf( ) SubClassOf( ) # Class: (inorganic caesium salt) AnnotationAssertion( "A caesium salt that lacks C-H bonds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic caesium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (imipenem zwitterion) AnnotationAssertion( "Zwitterionic form of imipenem having an anionic carboxy group and a protonated methaneimidamido group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17N3O4S") AnnotationAssertion( "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1") AnnotationAssertion( "ZSKVGTPCRGIANV-ZXFLCMHBSA-N") AnnotationAssertion( "299.350") AnnotationAssertion( "299.09398") AnnotationAssertion( "[H]C(=[NH2+])NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminiomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "imipenem") AnnotationAssertion( "CHEBI:190509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imipenem zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium citrate) AnnotationAssertion( "An organic calcium salt composed of calcium cations and citrate anions in a 3:2 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "2C6H5O7.3Ca") AnnotationAssertion( "C6H5O7.C6H5O7.Ca.Ca.Ca") AnnotationAssertion( "InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6") AnnotationAssertion( "FNAQSUUGMSOBHW-UHFFFAOYSA-H") AnnotationAssertion( "498.432") AnnotationAssertion( "497.89483") AnnotationAssertion( "[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:3313") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:813-94-5") AnnotationAssertion( "Chemspider:12584") AnnotationAssertion( "DrugBank:DB11093") AnnotationAssertion( "FooDB:FDB013368") AnnotationAssertion( "HMDB:HMDB0303432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27558620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27710434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29389571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29580478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30107042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30388775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31643038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32050854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32622256") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:34343801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34746580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35036734") AnnotationAssertion( "Wikipedia:Calcium_citrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3/2)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium 2-hydroxypropane-1,2,3-tricarboxylate (3:2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-1,2,3-propanetricarboxylic acid calcium salt (2:3)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Acicontral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calcitrate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium 2-hydroxy-1,2,3-propanetricarboxylate (3:2)") AnnotationAssertion(Annotation( "ChEBI") "calcium citrate tribasic") AnnotationAssertion(Annotation( "ChemIDplus") "calcium citrate, tribasic") AnnotationAssertion(Annotation( "ChemIDplus") "citric acid calcium salt (2:3)") AnnotationAssertion(Annotation( "ChemIDplus") "tribasic calcium citrate") AnnotationAssertion(Annotation( "HMDB") "tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylic acid)") AnnotationAssertion(Annotation( "HMDB") "tricalcium bis(citric acid)") AnnotationAssertion(Annotation( "ChemIDplus") "tricalcium citrate") AnnotationAssertion(Annotation( "ChemIDplus") "tricalcium dicitrate") AnnotationAssertion( "CHEBI:190513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium citrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dasatinib(1+)) AnnotationAssertion( "A tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H27ClN7O2S") AnnotationAssertion( "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/p+1") AnnotationAssertion( "ZBNZXTGUTAYRHI-UHFFFAOYSA-O") AnnotationAssertion( "489.010") AnnotationAssertion( "488.16300") AnnotationAssertion( "CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CC[NH+](CCO)CC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]-1-(2-hydroxyethyl)piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "dasatinib") AnnotationAssertion(Annotation( "ChEBI") "dasatinib cation") AnnotationAssertion( "CHEBI:190514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dasatinib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fructooligosaccharide) AnnotationAssertion( "carbohydrate-based polymers derived from natural sources that can be utilized by certain gastrointestinal tract bacteria but not by the host animal") AnnotationAssertion( "0") AnnotationAssertion( "C72H122O61") AnnotationAssertion( "InChI=1S/C72H122O61/c73-1-24-36(86)48(98)49(99)61(121-24)133-72(60(110)47(97)35(12-84)132-72)23-120-71(59(109)46(96)34(11-83)131-71)22-119-70(58(108)45(95)33(10-82)130-70)21-118-69(57(107)44(94)32(9-81)129-69)20-117-68(56(106)43(93)31(8-80)128-68)19-116-67(55(105)42(92)30(7-79)127-67)18-115-66(54(104)41(91)29(6-78)126-66)17-114-65(53(103)40(90)28(5-77)125-65)16-113-64(52(102)39(89)27(4-76)124-64)15-112-63(51(101)38(88)26(3-75)123-63)14-111-62(13-85)50(100)37(87)25(2-74)122-62/h24-61,73-110H,1-23H2/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+/m1/s1") AnnotationAssertion( "FTSSQIKWUOOEGC-RULYVFMPSA-N") AnnotationAssertion( "1963.707") AnnotationAssertion( "1962.64445") AnnotationAssertion( "O([C@@]1(O[C@@]([C@@](O[H])([C@@]1(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]2(O[C@@]([C@@](O[H])([C@@]2(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]3(O[C@@]([C@@](O[H])([C@@]3(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]4(O[C@@]([C@@](O[H])([C@@]4(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]5(O[C@@]([C@@](O[H])([C@@]5(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[C@@]6(O[C@@]([C@@](O[H])([C@@]6(O[H])[H])[H])(C(O[H])([H])[H])[H])C(O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])C([C@@]7(OC([C@@]8(OC([C@]9(O[C@@]([C@@](O[H])([C@@]9(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%10(O[C@@]([C@@](O[H])([C@@]%10(O[H])[H])[H])(C(O[H])([H])[H])[H])OC([C@]%11(O[C@@]([C@@](O[H])([C@@]%11(O[H])[H])[H])(C(O[H])([H])[H])[H])O[C@]%12(O[C@@]([C@@](O[H])([C@](O[H])([C@]%12(O[H])[H])[H])[H])(C(O[H])([H])[H])[H])[H])([H])[H])([H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]8(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H])O[C@@]([C@@](O[H])([C@@]7(O[H])[H])[H])(C(O[H])([H])[H])[H])([H])[H]") AnnotationAssertion(Annotation( "SUBMITTER") "PDBeChem:138392202") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25717086") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "Fructo-oligosaccharide DP12/GF11") AnnotationAssertion( "CHEBI:190523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fructooligosaccharide") SubClassOf( ) # Class: (Sorbitan monopalmitate) AnnotationAssertion( "0") AnnotationAssertion( "C22H42O6") AnnotationAssertion( "InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19+,21+,22+/m0/s1") AnnotationAssertion( "IYFATESGLOUGBX-YVNJGZBMSA-N") AnnotationAssertion( "402.572") AnnotationAssertion( "402.29814") AnnotationAssertion( "O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCCCCCCCCCC)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26266-57-9") AnnotationAssertion( "Chemspider:17215573") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:190605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sorbitan monopalmitate") SubClassOf( ) # Class: (dilevalol(1+)) AnnotationAssertion( "A secondary ammonium ion that is the conjugate acid of (R,R)-labetalol resulting from the protonation of the secondary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H25N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18+/m1/s1") AnnotationAssertion( "SGUAFYQXFOLMHL-ACJLOTCBSA-O") AnnotationAssertion( "329.419") AnnotationAssertion( "329.18597") AnnotationAssertion( "C[C@H](CCC1=CC=CC=C1)[NH2+]C[C@H](O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-N-[(2R)-2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]-4-phenylbutan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-labetalol cation") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-labetalol(1+)") AnnotationAssertion(Annotation( "ChEBI") "dilevalol cation") AnnotationAssertion( "CHEBI:191214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dilevalol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Altrenogest) AnnotationAssertion( "0") AnnotationAssertion( "C21H26O2") AnnotationAssertion( "InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1") AnnotationAssertion( "VWAUPFMBXBWEQY-ANULTFPQSA-N") AnnotationAssertion( "310.437") AnnotationAssertion( "310.19328") AnnotationAssertion( "O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])C)CC=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:850-52-2") AnnotationAssertion( "Chemspider:8216634") AnnotationAssertion( "DrugBank:DB11372") AnnotationAssertion( "KEGG:D02840") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "(8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:191255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Altrenogest") SubClassOf( ) # Class: (11alpha-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "11alpha-hydroxy steroids") AnnotationAssertion( "CHEBI:19129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "11alpha-hydroxy steroid") SubClassOf( ) # Class: (17-oxo steroid) AnnotationAssertion( "Any oxo steroid carrying the oxo group at position 17.") AnnotationAssertion( "0") AnnotationAssertion( "C18H27OR") AnnotationAssertion( "259.407") AnnotationAssertion( "259.20619") AnnotationAssertion( "CC12CCC3C(CCC4CCCCC34[*])C1CCC2=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "17-keto steroid") AnnotationAssertion(Annotation( "ChEBI") "17-keto steroids") AnnotationAssertion(Annotation( "ChEBI") "17-ketosteroid") AnnotationAssertion(Annotation( "ChEBI") "17-ketosteroids") AnnotationAssertion(Annotation( "ChEBI") "17-oxo steroids") AnnotationAssertion(Annotation( "ChEBI") "17-oxosteroid") AnnotationAssertion(Annotation( "ChEBI") "17-oxosteroids") AnnotationAssertion(Annotation( "UniProt") "a 17-oxo steroid") AnnotationAssertion( "CHEBI:19168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17-oxo steroid") SubClassOf( ) SubClassOf( ) # Class: (Cyclohexyl cinnamate) AnnotationAssertion( "0") AnnotationAssertion( "C15H18O2") AnnotationAssertion( "InChI=1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+") AnnotationAssertion( "GCFAUZGWPDYAJN-VAWYXSNFSA-N") AnnotationAssertion( "230.307") AnnotationAssertion( "230.13068") AnnotationAssertion( "O(C1CCCCC1)C(=O)/C=C/C2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7779-17-1") AnnotationAssertion( "Chemspider:4512563") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "cyclohexyl (E)-3-phenylprop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:191771") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cyclohexyl cinnamate") SubClassOf( ) # Class: (ponatinib(1+)) AnnotationAssertion( "A tertiary ammonium ion that is the conjugate acid of ponatinib resulting from the protonation of the piperazine nitrogen. Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C29H28F3N6O") AnnotationAssertion( "InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)/p+1") AnnotationAssertion( "PHXJVRSECIGDHY-UHFFFAOYSA-O") AnnotationAssertion( "533.579") AnnotationAssertion( "533.22712") AnnotationAssertion( "C[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{4-[3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamido]-2-(trifluoromethyl)benzyl}-1-methylpiperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-{[4-{3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamido}-2-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-1-ium") AnnotationAssertion( "CHEBI:191939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ponatinib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1H-pyrrole) AnnotationAssertion( "A tautomer of pyrrole that has the double bonds at positions 2 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5N") AnnotationAssertion( "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H") AnnotationAssertion( "KAESVJOAVNADME-UHFFFAOYSA-N") AnnotationAssertion( "67.08924") AnnotationAssertion( "67.04220") AnnotationAssertion( "c1cc[nH]c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1159") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-97-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-97-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1556177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2917974") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-pyrrole") AnnotationAssertion(Annotation( "UniProt") "1H-pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-aza-2,4-cyclopentadiene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Pyrrol") AnnotationAssertion(Annotation( "ChemIDplus") "divinyleneimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "divinylenimine") AnnotationAssertion(Annotation( "ChemIDplus") "imidole") AnnotationAssertion(Annotation( "ChemIDplus") "monopyrrole") AnnotationAssertion(Annotation( "ChemIDplus") "pyrrole") AnnotationAssertion( "CHEBI:19203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-pyrrole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (caesium salt) AnnotationAssertion( "Any alkali metal salt having caesium(1+) as the cation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "caesium salts") AnnotationAssertion(Annotation( "ChEBI") "cesium salt") AnnotationAssertion(Annotation( "ChEBI") "cesium salts") AnnotationAssertion( "CHEBI:192255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-O-alpha-D-glucopyranosyl-D-mannitol) AnnotationAssertion( "A 1-O-D-glucopyranosyl-D-mannitol that has alpha configuration at the anomeric centre.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1") AnnotationAssertion( "SERLAGPUMNYUCK-DCUALPFSSA-N") AnnotationAssertion( "344.313") AnnotationAssertion( "344.13186") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20942-99-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:20942-99-8") AnnotationAssertion( "GlyGen:G41158BG") AnnotationAssertion( "GlyTouCan:G41158BG") AnnotationAssertion( "HMDB:HMDB0029911") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-alpha-D-glucopyranosyl-D-mannitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "WURCS=2.0/2,2,1/[h1122h][a2122h-1a_1-5]/1-2/a6-b1") AnnotationAssertion( "CHEBI:192265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-O-alpha-D-glucopyranosyl-D-mannitol") SubClassOf( ) SubClassOf( ) # Class: ((2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol) AnnotationAssertion( "A glycosyl alditol consisting of alpha-D-glucopyranose and (2xi)-D-arabino-hexitol residues joined in sequence by a (1->1) glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1") AnnotationAssertion( "SERLAGPUMNYUCK-BLEZHGCXSA-N") AnnotationAssertion( "344.313") AnnotationAssertion( "344.13186") AnnotationAssertion( "OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate) AnnotationAssertion( "A hydrate that is the dihydrate form of 1-O-alpha-D-glucopyranosyl-D-mannitol.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11.H2O.H2O") AnnotationAssertion( "InChI=1S/C12H24O11.2H2O/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12;;/h4-21H,1-3H2;2*1H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+;;/m1../s1") AnnotationAssertion( "BTKQLFSKIFGYOF-MASOBFGXSA-N") AnnotationAssertion( "380.343") AnnotationAssertion( "380.15299") AnnotationAssertion( "O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:174060-42-5") AnnotationAssertion( "Chemspider:19920642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19327398") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-O-alpha-D-glucopyranosyl-D-mannitol--water (1/2)") AnnotationAssertion( "CHEBI:192267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-O-alpha-D-glucopyranosyl-D-mannitol dihydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ciprofloxacin zwitterion) AnnotationAssertion( "A zwitterion formed from ciprofloxacin by transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18FN3O3") AnnotationAssertion( "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)") AnnotationAssertion( "MYSWGUAQZAJSOK-UHFFFAOYSA-N") AnnotationAssertion( "331.347") AnnotationAssertion( "331.13322") AnnotationAssertion( "[O-]C(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O") AnnotationAssertion( "MetaCyc:CPD-12843") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11202360") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12084502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21368411") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9303400") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoline-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ciprofloxacin zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ciprofloxacin(1+)) AnnotationAssertion( "A secondary ammonium ion that is the conjugate acid of ciprofloxacin resulting from the protonation of the NH group; major species at acidic pH.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H19FN3O3") AnnotationAssertion( "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/p+1") AnnotationAssertion( "MYSWGUAQZAJSOK-UHFFFAOYSA-O") AnnotationAssertion( "332.355") AnnotationAssertion( "332.14050") AnnotationAssertion( "OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35371545") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ciprofloxacin cation") AnnotationAssertion( "CHEBI:192486") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ciprofloxacin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthoxanthin) AnnotationAssertion( "are a type of flavonoid pigments in plants. Anthoxanthins are water-soluble pigments which range in color from white or colorless to a creamy to yellow, often on petals of flowers.") AnnotationAssertion( "0") AnnotationAssertion( "0.000") AnnotationAssertion( "0.00000") AnnotationAssertion(Annotation( "SUBMITTER") "Wikipedia:https://en.wikipedia.org/wiki/Anthoxanthin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthoxanthin") SubClassOf( ) # Class: (elicitor) AnnotationAssertion( "A chemical or biochemical compound that is introduced in small concentrations to a living system to promote the biosynthesis of the target bioactive compound.") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25969762") AnnotationAssertion( "Wikipedia:Elicitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elicitors") AnnotationAssertion( "CHEBI:192504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elicitor") SubClassOf( ) # Class: (purine 2'-deoxyribonucleoside) AnnotationAssertion( "A 2'-deoxyribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration).") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O3R") AnnotationAssertion( "117.123") AnnotationAssertion( "117.05517") AnnotationAssertion( "*[C@@H]1O[C@H](CO)[C@@H](O)C1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine 2'-deoxyribonucleosides") AnnotationAssertion( "CHEBI:19254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine 2'-deoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine 2'-deoxyribonucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine 2'-deoxyribonucleosides") AnnotationAssertion( "CHEBI:19255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine 2'-deoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (Abametapir) AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2") AnnotationAssertion( "InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3") AnnotationAssertion( "PTRATZCAGVBFIQ-UHFFFAOYSA-N") AnnotationAssertion( "184.242") AnnotationAssertion( "184.10005") AnnotationAssertion( "N1=C(C2=NC=C(C=C2)C)C=CC(=C1)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1762-34-1") AnnotationAssertion( "Chemspider:14899") AnnotationAssertion( "KEGG:D70523") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "5-methyl-2-(5-methylpyridin-2-yl)pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192617") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Abametapir") SubClassOf( ) # Class: (diosmetin-7-olate) AnnotationAssertion( "A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of diosmetin; major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H11O6") AnnotationAssertion( "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1") AnnotationAssertion( "MBNGWHIJMBWFHU-UHFFFAOYSA-M") AnnotationAssertion( "299.259") AnnotationAssertion( "299.05611") AnnotationAssertion( "COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C([O-])C=C2O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-olate") AnnotationAssertion(Annotation( "UniProt") "diosmetin") AnnotationAssertion( "CHEBI:192749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diosmetin-7-olate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((E,E)-piperate) AnnotationAssertion( "Major species at pH 7.3") AnnotationAssertion( "-1") AnnotationAssertion( "C12H9O4") AnnotationAssertion( "InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/p-1/b3-1+,4-2+") AnnotationAssertion( "RHBGITBPARBDPH-ZPUQHVIOSA-M") AnnotationAssertion( "217.201") AnnotationAssertion( "217.05063") AnnotationAssertion( "C=1C2=C(C=CC1/C=C/C=C/C(=O)[O-])OCO2") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:33435446") AnnotationAssertion(Annotation( "UniProt") "(E,E)-piperate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192831") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E,E)-piperate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nystatin A2) AnnotationAssertion( "0") AnnotationAssertion( "C47H75NO16") AnnotationAssertion( "InChI=1S/C47H75NO16/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-21-36(63-46-44(57)41(48)43(56)31(4)62-46)25-38-40(45(58)59)37(53)27-47(60,64-38)26-33(50)20-17-19-32(49)22-34(51)23-35(52)24-39(54)61-30(3)29(2)42(28)55/h5-6,8,10-16,18,21,28-38,40-44,46,49-53,55-57,60H,7,9,17,19-20,22-27,48H2,1-4H3,(H,58,59)/b6-5+,10-8+,13-11+,14-12+,18-15+,21-16+/t28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1") AnnotationAssertion( "RALQCAVZSAUESR-XTEMEEEFSA-N") AnnotationAssertion( "910.108") AnnotationAssertion( "909.50859") AnnotationAssertion( "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65086-32-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15504830") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,7,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "nystatin A2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:192979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nystatin A2") SubClassOf( ) # Class: (methylcarbamate) AnnotationAssertion( "The conjugate base of methylcarbamic acid; major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H4NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1") AnnotationAssertion( "UFEJKYYYVXYMMS-UHFFFAOYSA-M") AnnotationAssertion( "74.060") AnnotationAssertion( "74.02475") AnnotationAssertion( "CNC([O-])=O") AnnotationAssertion( "MetaCyc:CPD-22706") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylcarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N-methyl carbamate") AnnotationAssertion(Annotation( "ChEBI") "N-methylcarbamate") AnnotationAssertion( "CHEBI:193111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylcarbamate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N,N-dimethyltryptaminium) AnnotationAssertion( "Major microspecies at pH 7.3") AnnotationAssertion( "+1") AnnotationAssertion( "C12H17N2") AnnotationAssertion( "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1") AnnotationAssertion( "DMULVCHRPCFFGV-UHFFFAOYSA-O") AnnotationAssertion( "189.281") AnnotationAssertion( "189.13862") AnnotationAssertion( "C=1C=CC=C2C(=CNC12)CC[NH+](C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N,N-dimethyltryptamine") AnnotationAssertion( "CHEBI:193124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N-dimethyltryptaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,6-dibromophenol) AnnotationAssertion( "A dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines.") AnnotationAssertion( "0") AnnotationAssertion( "C6H4Br2O") AnnotationAssertion( "InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H") AnnotationAssertion( "SSIZLKDLDKIHEV-UHFFFAOYSA-N") AnnotationAssertion( "251.90336") AnnotationAssertion( "249.86289") AnnotationAssertion( "Oc1c(Br)cccc1Br") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2043614") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:608-33-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:608-33-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:608-33-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1006446") AnnotationAssertion( "KEGG:C16247") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0533") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dibromophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:19391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,6-dibromophenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid) AnnotationAssertion( "An oxazinoquinoline that is 2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinolin-7-one substituted by methyl, carboxy, fluoro, and 4-methylpiperazin-1-yl groups at positions 3, 6, 9, and 10, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20FN3O4") AnnotationAssertion( "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)") AnnotationAssertion( "GSDSWSVVBLHKDQ-UHFFFAOYSA-N") AnnotationAssertion( "361.373") AnnotationAssertion( "361.14378") AnnotationAssertion( "CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:194135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (tirzepatide) AnnotationAssertion( "A 39-amino acid linear polypeptide which is conjugated to a C20 fatty diacid moiety via a linker connected to lysine-20. It is a dual glucose-dependent insulinotropic polypeptide and glucagon-like peptide-1 agonist used for the management of type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C225H348N48O68") AnnotationAssertion( "InChI=1S/C225H348N48O68/c1-23-126(10)183(264-198(311)146(64-50-52-88-226)246-202(315)157(109-180(297)298)252-199(312)152(103-124(6)7)261-223(337)225(21,22)269-217(330)185(128(12)25-3)266-209(322)163(120-278)257-200(313)153(107-138-74-78-141(282)79-75-138)250-203(316)158(110-181(299)300)253-207(320)162(119-277)259-216(329)187(134(18)280)267-206(319)155(106-136-60-44-41-45-61-136)254-215(328)186(133(17)279)262-174(289)114-237-193(306)147(83-87-179(295)296)260-222(336)224(19,20)268-192(305)143(227)104-137-72-76-140(281)77-73-137)214(327)242-131(15)190(303)244-148(80-84-168(228)283)196(309)245-145(65-51-53-89-231-175(290)121-340-100-99-339-97-91-233-176(291)122-341-101-98-338-96-90-232-170(285)86-82-150(221(334)335)243-171(286)70-46-38-36-34-32-30-28-26-27-29-31-33-35-37-39-47-71-178(293)294)195(308)240-130(14)191(304)248-154(105-135-58-42-40-43-59-135)205(318)263-182(125(8)9)212(325)247-149(81-85-169(229)284)197(310)251-156(108-139-111-234-144-63-49-48-62-142(139)144)201(314)249-151(102-123(4)5)204(317)265-184(127(11)24-2)213(326)241-129(13)189(302)236-112-172(287)235-115-177(292)270-92-54-66-164(270)210(323)258-161(118-276)208(321)256-160(117-275)194(307)238-113-173(288)239-132(16)218(331)272-94-56-68-166(272)220(333)273-95-57-69-167(273)219(332)271-93-55-67-165(271)211(324)255-159(116-274)188(230)301/h40-45,48-49,58-63,72-79,111,123-134,143,145-167,182-187,234,274-282H,23-39,46-47,50-57,64-71,80-110,112-122,226-227H2,1-22H3,(H2,228,283)(H2,229,284)(H2,230,301)(H,231,290)(H,232,285)(H,233,291)(H,235,287)(H,236,302)(H,237,306)(H,238,307)(H,239,288)(H,240,308)(H,241,326)(H,242,327)(H,243,286)(H,244,303)(H,245,309)(H,246,315)(H,247,325)(H,248,304)(H,249,314)(H,250,316)(H,251,310)(H,252,312)(H,253,320)(H,254,328)(H,255,324)(H,256,321)(H,257,313)(H,258,323)(H,259,329)(H,260,336)(H,261,337)(H,262,289)(H,263,318)(H,264,311)(H,265,317)(H,266,322)(H,267,319)(H,268,305)(H,269,330)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,334,335)/t126-,127-,128-,129-,130-,131-,132-,133+,134+,143-,145-,146-,147-,148-,149-,150+,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,182-,183-,184-,185-,186-,187-/m0/s1") AnnotationAssertion( "BTSOGEDATSQOAF-SMAAHMJQSA-N") AnnotationAssertion( "4813.527") AnnotationAssertion( "4810.52486") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O") AnnotationAssertion(Annotation( "ChEBI") "CAS:2023788-19-2") AnnotationAssertion( "DrugBank:DB15171") AnnotationAssertion( "KEGG:D11360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30293770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34681215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34788445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35333651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35579691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35658024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35759552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35760842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35767712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35773392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35780672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35802842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35807558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35830001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35929468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35949358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35977865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35983423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36050763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36152638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36155186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36157450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36199834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36200219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36239652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36239653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36251836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36313764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36358930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36478180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36498958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36516422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36530219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36569320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36570276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36575627") AnnotationAssertion( "Wikipedia:Tirzepatide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-tyrosyl-2-methylalanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-tyrosyl-L-seryl-L-isoleucyl-2-methylalanyl-L-leucyl-L-alpha-aspartyl-L-lysyl-L-isoleucyl-L-alanyl-L-glutaminyl-N(6)-(17-{[N-(19-carboxynonadecanoyl)-D-gamma-glutamyl]amino}-10-oxo-3,6,12,15-tetraoxa-9-azaheptadecanan-1-oyl)-L-lysyl-L-alanyl-L-phenylalanyl-L-valyl-L-glutaminyl-L-tryptophyl-L-leucyl-L-isoleucyl-L-alanylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-prolyl-L-serinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "LY-3298176") AnnotationAssertion(Annotation( "ChEBI") "LY3298176") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mounjaro") AnnotationAssertion( "CHEBI:194186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tirzepatide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gastric inhibitory polypeptide receptor agonist) AnnotationAssertion( "An agonist that binds to and activates gastric inhibitory polypeptide (GIP) receptors.") AnnotationAssertion( "Wikipedia:Gastric_inhibitory_polypeptide_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GIP agonist") AnnotationAssertion(Annotation( "ChEBI") "GIP agonists") AnnotationAssertion(Annotation( "ChEBI") "GIP receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "GIP receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "GIP-R agonist") AnnotationAssertion(Annotation( "ChEBI") "GIP-R agonists") AnnotationAssertion(Annotation( "ChEBI") "GIPR agonist") AnnotationAssertion(Annotation( "ChEBI") "GIPR agonists") AnnotationAssertion(Annotation( "ChEBI") "gastric inhibitory polypeptide receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "glucose-dependent insulinotropic polypeptide receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "glucose-dependent insulinotropic polypeptide receptor agonists") AnnotationAssertion( "CHEBI:194187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gastric inhibitory polypeptide receptor agonist") SubClassOf( ) # Class: (omega-methyl-medium-chain fatty acid anion) AnnotationAssertion( "A medium-chain fatty acid anion obtained by deprotonation of the carboxy group of any omega-methyl fatty acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "C*C([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17213671") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an omega-methyl-medium-chain fatty acid") AnnotationAssertion(Annotation( "SUBMITTER") "omega-methyl-medium-chain fatty acid(1-)") AnnotationAssertion( "CHEBI:194240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-methyl-medium-chain fatty acid anion") SubClassOf( ) SubClassOf( ) # Class: (omega-hydroxy-medium-chain fatty acid anion) AnnotationAssertion( "An omega-hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy-medium-chain fatty acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O3R") AnnotationAssertion( "75.044") AnnotationAssertion( "75.00822") AnnotationAssertion( "OC[*]C([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17213671") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an omega-hydroxy-medium-chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy medium-chain fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy medium-chain fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy-medium-chain fatty acid anions") AnnotationAssertion(Annotation( "SUBMITTER") "omega-hydroxy-medium-chain fatty acid(1-)") AnnotationAssertion( "CHEBI:194241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-hydroxy-medium-chain fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (omega-hydroxy-medium-chain fatty acid) AnnotationAssertion( "A omega-hydroxy-fatty acid with a chain length ranging from C6 to C12.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O3R") AnnotationAssertion( "76.051") AnnotationAssertion( "76.01604") AnnotationAssertion( "OC[*]C(O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "medium-chain omega-hydroxy-fatty acid") AnnotationAssertion(Annotation( "ChEBI") "medium-chain omega-hydroxy-fatty acids") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy medium-chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy medium-chain fatty acids") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy-medium-chain fatty acids") AnnotationAssertion( "CHEBI:194303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-hydroxy-medium-chain fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroperoxy unsaturated fatty acid) AnnotationAssertion( "Any unsaturated fatty acid carrying one or more hydroperoxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy unsaturated fatty acids") AnnotationAssertion( "CHEBI:194321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy unsaturated fatty acid") SubClassOf( ) SubClassOf( ) # Class: (T-type calcium channel blocker) AnnotationAssertion( "Any agent that interferes with the activity of T-type calcium channels.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30372652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36738196") AnnotationAssertion( "Wikipedia:T-type_calcium_channel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "T-type calcium channel antagonist") AnnotationAssertion(Annotation( "ChEBI") "T-type calcium channel antagonists") AnnotationAssertion(Annotation( "ChEBI") "T-type calcium channel blockers") AnnotationAssertion( "CHEBI:194338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "T-type calcium channel blocker") SubClassOf( ) # Class: (aquaretic) AnnotationAssertion( "A class of diuretics which promote aquaresis (the excretion of water without electrolyte loss).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12107918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17430186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21088744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24853354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28194573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28652798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29259382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36156485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8738740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8998673") AnnotationAssertion( "Wikipedia:Aquaretic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aquaretic agent") AnnotationAssertion(Annotation( "ChEBI") "aquaretic agents") AnnotationAssertion(Annotation( "ChEBI") "aquaretics") AnnotationAssertion( "CHEBI:194423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aquaretic") SubClassOf( ) # Class: (L-Lysine zwitterion) AnnotationAssertion( "Primary zwitterion of L-Lysine present at the isoelectric point") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-N") AnnotationAssertion( "146.190") AnnotationAssertion( "146.10553") AnnotationAssertion( "[NH3+]CCCC[C@@H](C([O-])=O)N") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:194466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-Lysine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-carboxyanilinium) AnnotationAssertion( "A primary ammonium ion that is the conjugate acid of 4-aminobenzoic acid resulting from the protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H8NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p+1") AnnotationAssertion( "ALYNCZNDIQEVRV-UHFFFAOYSA-O") AnnotationAssertion( "138.145") AnnotationAssertion( "138.05495") AnnotationAssertion( "[NH3+]C1=CC=C(C=C1)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-carboxyanilinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(4-carboxyphenyl)azanium") AnnotationAssertion(Annotation( "ChEBI") "4-amniobenzoic acid cation") AnnotationAssertion(Annotation( "ChEBI") "4-amniobenzoic acid(1+)") AnnotationAssertion( "CHEBI:194473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-carboxyanilinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-ammoniobenzoate) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)") AnnotationAssertion( "ALYNCZNDIQEVRV-UHFFFAOYSA-N") AnnotationAssertion( "137.138") AnnotationAssertion( "137.04768") AnnotationAssertion( "[NH3+]C1=CC=C(C=C1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-azaniumylbenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-aminobenzoic acid zwitterion") AnnotationAssertion( "CHEBI:194474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-ammoniobenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oripavine(1+)) AnnotationAssertion( "The trialkylammonium ion resulting from the protonation of the amino group of oripavine; Major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H20NO3") AnnotationAssertion( "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1") AnnotationAssertion( "ZKLXUUYLEHCAMF-UUWFMWQGSA-O") AnnotationAssertion( "298.361") AnnotationAssertion( "298.14377") AnnotationAssertion( "COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CC[NH+]3C)[C@H]1O5") AnnotationAssertion( "MetaCyc:CPD-7713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23928311") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-6-methoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan-17-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-O-demethylthebaine cation") AnnotationAssertion(Annotation( "ChEBI") "3-O-demethylthebaine(1+)") AnnotationAssertion(Annotation( "UniProt") "oripavine") AnnotationAssertion(Annotation( "ChEBI") "oripavine cation") AnnotationAssertion( "CHEBI:194499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oripavine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (argipressin(2+)) AnnotationAssertion( "A peptide cation that is the conjugate acid of argipressin, arising from the protonation of the N-terminal amino group and the guanidino group; major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "C46H67N15O12S2") AnnotationAssertion( "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/p+2/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1") AnnotationAssertion( "KBZOIRJILGZLEJ-LGYYRGKSSA-P") AnnotationAssertion( "1086.250") AnnotationAssertion( "1085.45241") AnnotationAssertion( "NC(CNC([C@H](CCCNC(N)=[NH2+])NC([C@H]1N(CCC1)C([C@H]2NC([C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC([C@H](CC3=CC=CC=C3)NC([C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CSSC2)[NH3+])=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16971491") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "8-L-arginine vasopressin(2+)") AnnotationAssertion(Annotation( "UniProt") "argipressin") AnnotationAssertion( "CHEBI:194507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argipressin(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol) AnnotationAssertion( "A catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methylated on nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO3") AnnotationAssertion( "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3") AnnotationAssertion( "UCTWMZQNUQWSLP-UHFFFAOYSA-N") AnnotationAssertion( "183.207") AnnotationAssertion( "183.08954") AnnotationAssertion( "CNCC(O)C1=CC(O)=C(O)C=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:194548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol") SubClassOf( ) # Class: (desferrioxamine B(1+)) AnnotationAssertion( "A primary aliphatic ammonium ion that is the conjugate acid of desferrioxamine B; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H49N6O8") AnnotationAssertion( "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p+1") AnnotationAssertion( "UBQYURCVBFRUQT-UHFFFAOYSA-O") AnnotationAssertion( "561.700") AnnotationAssertion( "561.36064") AnnotationAssertion( "C(N(O)CCCCC[NH3+])(=O)CCC(NCCCCCN(C(=O)CCC(NCCCCCN(C(=O)C)O)=O)O)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PDBeChem:KTY") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "desferrioxamine B") AnnotationAssertion(Annotation( "SUBMITTER") "desferrioxaminium B") AnnotationAssertion( "CHEBI:195191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desferrioxamine B(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethyl 2-sulfanylbutanedioate) AnnotationAssertion( "A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14O4S") AnnotationAssertion( "InChI=1S/C8H14O4S/c1-3-11-7(9)5-6(13)8(10)12-4-2/h6,13H,3-5H2,1-2H3") AnnotationAssertion( "KLXFSKITMRWDPM-UHFFFAOYSA-N") AnnotationAssertion( "206.260") AnnotationAssertion( "206.06128") AnnotationAssertion( "CCOC(=O)CC(S)C(=O)OCC") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND93002823") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:23060-14-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18227961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:219925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28013137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29415099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34060111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6430230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6612736") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1779749") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl 2-sulfanylbutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-diethyl 2-sulfanylbutanedioate") AnnotationAssertion(Annotation( "ChEBI") "2-mercaptosuccinic acid diethyl ester") AnnotationAssertion(Annotation( "ChEBI") "FEMA 4972") AnnotationAssertion(Annotation( "IUPAC") "diethyl 2-mercaptobutanedioate") AnnotationAssertion(Annotation( "ChEBI") "diethyl 2-mercaptosuccinate") AnnotationAssertion(Annotation( "ChEBI") "diethyl mercaptosuccinate") AnnotationAssertion(Annotation( "ChEBI") "mercaptosuccinic acid diethyl ester") AnnotationAssertion( "CHEBI:195233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethyl 2-sulfanylbutanedioate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkenylbenzene) AnnotationAssertion( "A member of the class of benzenes that is benzene substituted with one or more alkenyl groups. It is a group of naturally occurring compounds that are synthesized as secondary metabolites in various plants, including nutmeg and basil.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20863818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28580843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29913232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32283503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34071244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34574258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34861381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35011249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35804802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36863505") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkenyl benzene") AnnotationAssertion(Annotation( "ChEBI") "alkenyl benzenes") AnnotationAssertion(Annotation( "ChEBI") "alkenylbenzenes") AnnotationAssertion( "CHEBI:195237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkenylbenzene") SubClassOf( ) SubClassOf( ) # Class: (activator) AnnotationAssertion( "A substance that increases the rate of a chemical reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "activators") AnnotationAssertion( "CHEBI:195251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "activator") SubClassOf( ) # Class: (enzyme activator) AnnotationAssertion( "An activator of an enzyme-catalysed reaction.") AnnotationAssertion( "Wikipedia:Enzyme_activator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enzyme activators") AnnotationAssertion( "CHEBI:195252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enzyme activator") SubClassOf( ) SubClassOf( ) # Class: (N-acetyl-D-aspartate(2-)) AnnotationAssertion( "An N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-aspartic acid. Major microspecies at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H7NO5") AnnotationAssertion( "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m1/s1") AnnotationAssertion( "OTCCIMWXFLJLIA-SCSAIBSYSA-L") AnnotationAssertion( "173.125") AnnotationAssertion( "173.03352") AnnotationAssertion( "O=C([O-])[C@H](NC(=O)C)CC([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:36690779") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "N-acetyl-D-Asp") AnnotationAssertion(Annotation( "UniProt") "N-acetyl-D-aspartate") AnnotationAssertion( "CHEBI:195274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-D-aspartate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (artemether) AnnotationAssertion( "An artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria.") AnnotationAssertion( "0") AnnotationAssertion( "C16H26O5") AnnotationAssertion( "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1") AnnotationAssertion( "SXYIRMFQILZOAM-HVNFFKDJSA-N") AnnotationAssertion( "298.37460") AnnotationAssertion( "298.17802") AnnotationAssertion( "[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6569878") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71963-77-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:71963-77-4") AnnotationAssertion( "DrugBank:DB06697") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:245") AnnotationAssertion( "KEGG:D02483") AnnotationAssertion( "LINCS:LSM-5519") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11141088") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12781185") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16033274") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17242150") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17404003") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18243702") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3279208") AnnotationAssertion( "Wikipedia:Artemether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5aS,6R,8aS,9R,10S,12R,12aR)-10-methoxy-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,4S,5R,8S,9R,10S,12R,13R)-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecane") AnnotationAssertion(Annotation( "ChEMBL") "10-methoxy-1,5,9-trimethyl-(1R,4S,5R,8S,9R,10S,12R,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artemetero") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "artemether") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artemetherum") AnnotationAssertion(Annotation( "ChemIDplus") "artemisininelactol methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "beta-artemether") AnnotationAssertion(Annotation( "ChemIDplus") "beta-dihydroartemisinin methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroartemisinin methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "methyl-dihydroartemisinine") AnnotationAssertion( "CHEBI:195280") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "artemether") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartame zwitterion) AnnotationAssertion( "A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of aspartame; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N2O5") AnnotationAssertion( "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1") AnnotationAssertion( "IAOZJIPTCAWIRG-QWRGUYRKSA-N") AnnotationAssertion( "294.307") AnnotationAssertion( "294.12157") AnnotationAssertion( "COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O") AnnotationAssertion( "MetaCyc:CPD-5583") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-azaniumyl-4-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "aspartame") AnnotationAssertion( "CHEBI:195544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartame zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fourteen carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:27196-00-5") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxytetradecane") AnnotationAssertion(Annotation( "ChEBI") "hydroxytetradecanes") AnnotationAssertion(Annotation( "ChEBI") "tetradecanols") AnnotationAssertion( "CHEBI:195550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tridecanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of thirteen carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:26248-42-0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxytridecane") AnnotationAssertion(Annotation( "ChEBI") "hydroxytridecanes") AnnotationAssertion(Annotation( "ChEBI") "tridecanols") AnnotationAssertion( "CHEBI:195620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tridecanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of sixteen carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:29354-98-1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexadecanols") AnnotationAssertion(Annotation( "ChEBI") "hydroxyhexadecane") AnnotationAssertion(Annotation( "ChEBI") "hydroxyhexadecanes") AnnotationAssertion( "CHEBI:197387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NMR solvent) AnnotationAssertion( "A solvent used in nuclear magnetic resonance (NMR) spectroscopy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "NMR solvents") AnnotationAssertion(Annotation( "SUBMITTER") "NMR-Loesemittel") AnnotationAssertion(Annotation( "SUBMITTER") "NMR-Loesungsmittel") AnnotationAssertion( "CHEBI:197449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NMR solvent") SubClassOf( ) # Class: (octadecanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eighteen carbon atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyoctadecane") AnnotationAssertion(Annotation( "ChEBI") "hydroxyoctadecanes") AnnotationAssertion(Annotation( "ChEBI") "octadecanols") AnnotationAssertion( "CHEBI:197457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty carbon atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eicosanol") AnnotationAssertion(Annotation( "ChEBI") "eicosanols") AnnotationAssertion(Annotation( "ChEBI") "icosanols") AnnotationAssertion( "CHEBI:197480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ultra-long-chain fatty alcohol) AnnotationAssertion( "Any fatty alcohol which has a chain length greater than C27.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ultra long-chain fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "ultra long-chain fatty alcohols") AnnotationAssertion(Annotation( "ChEBI") "ultra-long-chain fatty alcohols") AnnotationAssertion( "CHEBI:197505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ultra-long-chain fatty alcohol") SubClassOf( ) # Class: (medium-chain fatty alcohol) AnnotationAssertion( "Any fatty alcohol with a chain length between C6 and C12.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "medium-chain fatty alcohols") AnnotationAssertion( "CHEBI:197506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medium-chain fatty alcohol") SubClassOf( ) # Class: (short-chain fatty alcohol) AnnotationAssertion( "A fatty alcohol with a chain length of less than C6.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty alcohols") AnnotationAssertion( "CHEBI:197507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "short-chain fatty alcohol") SubClassOf( ) # Class: (docosanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twenty-two carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:30303-65-2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "docosanols") AnnotationAssertion(Annotation( "ChEBI") "hydroxydocosane") AnnotationAssertion(Annotation( "ChEBI") "hydroxydocosanes") AnnotationAssertion( "CHEBI:197511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-oxo-Delta(1) steroid) AnnotationAssertion( "Any 3-oxo steroid that contains a double bond between positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27OR") AnnotationAssertion( "271.418") AnnotationAssertion( "271.20619") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(C=CC(C4)=O)C") AnnotationAssertion( "CHEBI:13603") AnnotationAssertion( "CHEBI:1625") AnnotationAssertion( "KEGG:C02941") AnnotationAssertion( "MetaCyc:3-Oxo-Delta-1-Steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1) steroid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-keto-Delta(1) steroid") AnnotationAssertion(Annotation( "ChEBI") "3-keto-Delta(1) steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(1)-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(1)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1) steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta1-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta1-steroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-Delta(1)-steroid") AnnotationAssertion( "CHEBI:20156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-Delta(1) steroid") SubClassOf( ) SubClassOf( ) # Class: (5-azacytidine) AnnotationAssertion( "An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N4O5") AnnotationAssertion( "InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1") AnnotationAssertion( "NMUSYJAQQFHJEW-KVTDHHQDSA-N") AnnotationAssertion( "244.20484") AnnotationAssertion( "244.08077") AnnotationAssertion( "Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:320-67-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:320-67-2") AnnotationAssertion( "DrugBank:DB00928") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:25") AnnotationAssertion( "HMDB:HMDB0015063") AnnotationAssertion( "KEGG:C11262") AnnotationAssertion( "KEGG:D03021") AnnotationAssertion( "LINCS:LSM-5218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11841042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15962522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17611569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28131982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28415666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28486212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Patent:KR20140069225") AnnotationAssertion( "Patent:US2015038444") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:620461") AnnotationAssertion( "Wikipedia:Azacitidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-1-beta-D-ribofuranosyl-1,3,5-triazin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Azacytidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-azacytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-1-beta-D-ribofuranosyl-s-triazin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Azacitidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azacitidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azacitidinum") AnnotationAssertion( "CHEBI:2038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-azacytidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desonide) AnnotationAssertion( "Triamcinolone acetonide with hydrogen instead of the fluorine substituent at position 9. A corticosteroid anti-inflammatory, it is used topically as a cream, ointment or lotion for the treatment of various skin disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C24H32O6") AnnotationAssertion( "InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1") AnnotationAssertion( "WBGKWQHBNHJJPZ-LECWWXJVSA-N") AnnotationAssertion( "416.50730") AnnotationAssertion( "416.21989") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(C)(C)O[C@@]12C(=O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:56987") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:638-94-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:638-94-8") AnnotationAssertion( "DrugBank:DB01260") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3135") AnnotationAssertion( "KEGG:D03696") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3783574") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6827553") AnnotationAssertion( "Patent:US2990401") AnnotationAssertion( "Patent:US3536586") AnnotationAssertion( "Patent:US3549498") AnnotationAssertion( "Wikipedia:Desonide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "11beta,21-dihydroxy-16alpha,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "11beta,21-dihydroxy-16alpha,17-isopropylidenedioxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "16alpha,17alpha-isopropylidenedioxyprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") "16alpha-hydroxyprednisole-16,17-acetonide") AnnotationAssertion(Annotation( "ChEBI") "16alpha-hydroxyprednisolone-16alpha,17-acetonide") AnnotationAssertion(Annotation( "ChEBI") "desfluorotriamcinolone acetonide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desonida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desonide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desonidum") AnnotationAssertion( "CHEBI:204734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desonide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-pyridones) AnnotationAssertion( "Any pyridone that is pyridin-4-one or its derivatives by substitution of one of more of the hydrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4H-pyrid-4-ones") AnnotationAssertion(Annotation( "ChEBI") "pyridin-4-ones") AnnotationAssertion( "CHEBI:20485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-pyridones") SubClassOf( ) # Class: (cefotaxime) AnnotationAssertion( "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17N5O7S2") AnnotationAssertion( "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1") AnnotationAssertion( "GPRBEKHLDVQUJE-QSWIMTSFSA-N") AnnotationAssertion( "455.46500") AnnotationAssertion( "455.05694") AnnotationAssertion( "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:112504") AnnotationAssertion( "CHEBI:3497") AnnotationAssertion( "CHEBI:41475") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1096643") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63527-52-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:63527-52-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63527-52-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:63527-52-6") AnnotationAssertion( "DrugBank:DB00493") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:546") AnnotationAssertion( "KEGG:C06885") AnnotationAssertion( "KEGG:D07647") AnnotationAssertion( "PDBeChem:CE3") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10866367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11034276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11061623") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11677129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14512220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1502708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15164972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15361989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15969234") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1635063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17006042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17386217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19741292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24038683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:DE2556736") AnnotationAssertion( "Patent:DE2702501") AnnotationAssertion( "Patent:US4098888") AnnotationAssertion( "Patent:US4152432") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1096643") AnnotationAssertion( "Wikipedia:Cefotaxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cephotaxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotaxima") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefotaxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotaximum") AnnotationAssertion( "CHEBI:204928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefotaxime") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5,6,7,8-tetrahydrofolic acid) AnnotationAssertion( "0") AnnotationAssertion( "C19H23N7O6") AnnotationAssertion( "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1") AnnotationAssertion( "MSTNYGQPCMXVAQ-KIYNQFGBSA-N") AnnotationAssertion( "445.42950") AnnotationAssertion( "445.17098") AnnotationAssertion( "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:101189") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135-16-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135-16-0") AnnotationAssertion( "DrugBank:DB00116") AnnotationAssertion( "KEGG:C00101") AnnotationAssertion( "KNApSAcK:C00007249") AnnotationAssertion(Annotation( "ChemIDplus") "5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl]-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-THFA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-Tetrahydrofolate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6S)-Tetrahydrofolic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6,7,8-Tetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "THF") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "THF") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate") AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydrofolic acid") AnnotationAssertion( "CHEBI:20506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5,6,7,8-tetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mesalaminate(1-)) AnnotationAssertion( "A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H6NO3") AnnotationAssertion( "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1") AnnotationAssertion( "KBOPZPXVLCULAV-UHFFFAOYSA-M") AnnotationAssertion( "152.12740") AnnotationAssertion( "152.03532") AnnotationAssertion( "Nc1ccc(O)c(c1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8144503") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8144503") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0732") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-2-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "5-amino-2-hydroxybenzoate") AnnotationAssertion(Annotation( "ChEBI") "5-aminosalicylate") AnnotationAssertion(Annotation( "ChEBI") "5-aminosalicylate anion") AnnotationAssertion(Annotation( "ChEBI") "5-aminosalicylate(1-)") AnnotationAssertion(Annotation( "ChEBI") "mesalaminate") AnnotationAssertion(Annotation( "ChEBI") "mesalaminate anion") AnnotationAssertion( "CHEBI:20551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesalaminate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clobetasol) AnnotationAssertion( "A 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28ClFO4") AnnotationAssertion( "InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "FCSHDIVRCWTZOX-DVTGEIKXSA-N") AnnotationAssertion( "410.90700") AnnotationAssertion( "410.16602") AnnotationAssertion( "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion( "CHEBI:282071") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6748271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25122-41-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:25122-41-2") AnnotationAssertion( "DrugBank:DB01013") AnnotationAssertion( "KEGG:D07715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26658258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27012570") AnnotationAssertion( "Patent:DE1902340") AnnotationAssertion( "Patent:US3721687") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "21-chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(11beta,16beta)-21-chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clobetasol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clobetasolum") AnnotationAssertion( "CHEBI:205919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clobetasol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methyltetrahydrofolate) AnnotationAssertion( "A group of heterocyclic compounds based on the 5-methyl-5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-methyltetrahydrofolates") AnnotationAssertion( "CHEBI:20612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methyltetrahydrofolate") SubClassOf( ) # Class: (5beta-cholane) AnnotationAssertion( "0") AnnotationAssertion( "C24H42") AnnotationAssertion( "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1") AnnotationAssertion( "QSHQKIURKJITMZ-OBUPQJQESA-N") AnnotationAssertion( "330.59028") AnnotationAssertion( "330.32865") AnnotationAssertion( "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2048472") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5beta-cholane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:20664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta-cholane") SubClassOf( ) # Class: (2-aminopurines) AnnotationAssertion( "Any aminopurine having the amino substituent at the 2-position.") AnnotationAssertion(Annotation( "ChEBI") "2-aminopurines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:20702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-aminopurines") SubClassOf( ) # Class: (6-aminopurines) AnnotationAssertion( "Any compound having 6-aminopurine (adenine) as part of its structure.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1646334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18524423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7342604") AnnotationAssertion(Annotation( "ChEBI") "6-aminopurines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:20706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminopurines") SubClassOf( ) # Class: (ATP synthase inhibitor) AnnotationAssertion( "A mitochondrial respiratory-chain inhibitor that interferes with the action of ATP synthase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:20854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ATP synthase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (C-glycosyl compound) AnnotationAssertion( "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a carbon atom, thus creating a C-C bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-glycoside") AnnotationAssertion(Annotation( "ChEBI") "C-glycosides") AnnotationAssertion(Annotation( "ChEBI") "C-glycosyl compounds") AnnotationAssertion( "CHEBI:20857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-glycosyl compound") SubClassOf( ) SubClassOf( ) # Class: (cefoxitin) AnnotationAssertion( "A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17N3O7S2") AnnotationAssertion( "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1") AnnotationAssertion( "WZOZEZRFJCJXNZ-ZBFHGGJFSA-N") AnnotationAssertion( "427.45200") AnnotationAssertion( "427.05079") AnnotationAssertion( "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O") AnnotationAssertion( "CHEBI:3500") AnnotationAssertion( "CHEBI:41436") AnnotationAssertion( "CHEBI:471714") AnnotationAssertion( "CHEBI:658070") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4216947") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35607-66-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:35607-66-0") AnnotationAssertion( "DrugBank:DB01331") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:550") AnnotationAssertion( "HMDB:HMDB0015426") AnnotationAssertion( "KEGG:C06887") AnnotationAssertion( "KEGG:D02345") AnnotationAssertion( "LINCS:LSM-5786") AnnotationAssertion( "PDBeChem:CFX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17043131") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17178800") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17220412") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17353248") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17387156") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17923492") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18056283") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18070972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8360877") AnnotationAssertion( "Patent:DE2129675") AnnotationAssertion( "Patent:DE2203653") AnnotationAssertion( "Patent:US4297488") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4216947") AnnotationAssertion( "Wikipedia:Cefoxitin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-4-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(thiophen-2-enyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(thiophen-2-yl)acetamido]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cefoxitin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CFX") AnnotationAssertion(Annotation( "ChemIDplus") "Cephoxitin") AnnotationAssertion(Annotation( "ChemIDplus") "Rephoxitin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefoxitin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoxitina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoxitine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoxitinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftoxitin") AnnotationAssertion( "CHEBI:209807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefoxitin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-gluconate adduct) AnnotationAssertion(Annotation( "ChEBI") "D-gluconate adduct") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-gluconate adducts") AnnotationAssertion( "CHEBI:20984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-gluconate adduct") SubClassOf( ) # Class: (loracarbef zwitterion) AnnotationAssertion( "The zwitterionic form of loracarbef.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClN3O4") AnnotationAssertion( "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1") AnnotationAssertion( "JAPHQRWPEGVNBT-UTUOFQBUSA-N") AnnotationAssertion( "349.76900") AnnotationAssertion( "349.08293") AnnotationAssertion( "[NH3+][C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1") AnnotationAssertion( "Wikipedia:Loracarbef") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-7-{[(2R)-2-ammonio-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-ammonio-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "loracarbef") AnnotationAssertion( "CHEBI:214480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loracarbef zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyl-D-amino acid) AnnotationAssertion( "An N-acetyl-amino acid having D-configuration.") AnnotationAssertion( "CHEBI:7109") AnnotationAssertion( "KEGG:C03135") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acetyl-D-amino-acid") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-D-amino acids") AnnotationAssertion( "CHEBI:21501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-D-amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyl-L-amino acid) AnnotationAssertion( "An L-amino acid having an N-acetyl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-L-amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyl-L-aspartic acid) AnnotationAssertion( "An N-acyl-L-aspartic acid in which the acyl group is specified as acetyl.") AnnotationAssertion( "0") AnnotationAssertion( "C6H9NO5") AnnotationAssertion( "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1") AnnotationAssertion( "OTCCIMWXFLJLIA-BYPYZUCNSA-N") AnnotationAssertion( "175.13940") AnnotationAssertion( "175.04807") AnnotationAssertion( "CC(=O)N[C@@H](CC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1726198") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:997-55-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:997-55-7") AnnotationAssertion( "HMDB:HMDB0000812") AnnotationAssertion( "KEGG:C01042") AnnotationAssertion( "MetaCyc:CPD-420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1400776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1583881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17703473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19445994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19816853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20362635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20946933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21547934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21608034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21920405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2272391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2324740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6131106") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726198") AnnotationAssertion( "Wikipedia:N-acetylaspartic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-acetamidobutanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-(acetylamino)butanedioic acid") AnnotationAssertion(Annotation( "HMDB") "(S)-2-(acetylamino)succinic acid") AnnotationAssertion(Annotation( "HMDB") "L-N-acetylaspartic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-acetylaspartic acid") AnnotationAssertion(Annotation( "HMDB") "NAA") AnnotationAssertion(Annotation( "HMDB") "acetyl-L-aspartic acid") AnnotationAssertion(Annotation( "ChemIDplus") "acetylaspartic acid") AnnotationAssertion( "CHEBI:21547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-L-aspartic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyl-amino acid) AnnotationAssertion( "An N-acyl-amino acid that has acetyl as the acyl group.") AnnotationAssertion( "CHEBI:7105") AnnotationAssertion( "KEGG:C02847") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acetyl amino acid") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-amino acids") AnnotationAssertion( "CHEBI:21575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylglucosamine) AnnotationAssertion(Annotation( "ChEBI") "N-acylglucosamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylglucosamines") AnnotationAssertion( "CHEBI:21638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylglucosamine") SubClassOf( ) SubClassOf( ) # Class: (N-acyl-L-amino acid) AnnotationAssertion( "Any N-acylamino acid having L-configuration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-L-aspartic acid) AnnotationAssertion( "L-Aspartic acid substituted at nitrogen by an acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6NO5R") AnnotationAssertion( "160.10480") AnnotationAssertion( "160.02460") AnnotationAssertion( "OC(=O)C[C@H](NC([*])=O)C(O)=O") AnnotationAssertion( "KEGG:C02715") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-L-aspartic acids") AnnotationAssertion( "CHEBI:21647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-aspartic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-L-glutamic acid) AnnotationAssertion( "Any optically active N-acylglutamic acid having L-configuration.") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-glutamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (N-acyl-aspartic acid) AnnotationAssertion( "An aspartic acid derivative that is aspartic acid in which one of the hydrogens attached to the amino group is replaced by an acyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-aspartic acid") SubClassOf( ) SubClassOf( ) # Class: (N-acyl-hexosamine) AnnotationAssertion(Annotation( "ChEBI") "N-acyl-hexosamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-hexosamines") AnnotationAssertion( "CHEBI:21656") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-hexosamine") SubClassOf( ) # Class: (N-acylglutamic acid) AnnotationAssertion( "A glutamic acid derivative that is glutamic acid in which a hydrogen attached to the nitrogen has been replaced by an acyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylglutamic acid") SubClassOf( ) # Class: (N-glycosyl compound) AnnotationAssertion( "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycosylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-glycoside") AnnotationAssertion(Annotation( "ChEBI") "N-glycosides") AnnotationAssertion(Annotation( "ChEBI") "N-glycosyl compounds") AnnotationAssertion(Annotation( "IUPAC") "glycosylamines") AnnotationAssertion( "CHEBI:21731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-glycosyl compound") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (N-methyl-amino acid) AnnotationAssertion( "An amino acid derivative in which at least one of the hydrogens of the amino group has been replaced by a methyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-methyl-amino acids") AnnotationAssertion( "CHEBI:21760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methyl-amino acid") SubClassOf( ) # Class: (N-methylglycines) AnnotationAssertion( "An N-alkylglycine that is sarcosine and derivatives of sarcosine arising by replacement of the hydrogen attached to the nitrogen by a hydrocarbyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:21766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methylglycines") SubClassOf( ) # Class: (N(5)-alkyl-L-glutamine) AnnotationAssertion( "An L-glutamine derivative having an alkyl group attached to the amide nitrogen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N(5)-alkyl-L-glutamines") AnnotationAssertion( "CHEBI:21844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(5)-alkyl-L-glutamine") SubClassOf( ) # Class: (sulfoxide) AnnotationAssertion( "An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H).") AnnotationAssertion( "CHEBI:35813") AnnotationAssertion(Annotation( "ChEBI") "sulfoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S-oxides") AnnotationAssertion(Annotation( "ChEBI") "sulfoxides") AnnotationAssertion( "CHEBI:22063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfoxide") SubClassOf( ) # Class: (purine-6-thiol) AnnotationAssertion( "A thiol that is the tautomer of mercaptopurine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4S") AnnotationAssertion( "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)") AnnotationAssertion( "GLVAUDGFNGKCSF-UHFFFAOYSA-N") AnnotationAssertion( "152.17822") AnnotationAssertion( "152.01567") AnnotationAssertion( "Sc1ncnc2nc[nH]c12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-44-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-44-2") AnnotationAssertion( "DrugBank:DB01033") AnnotationAssertion( "KEGG:C01756") AnnotationAssertion( "KEGG:C02380") AnnotationAssertion( "PDBeChem:PM6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24651962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24670805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24774509") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:608595") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7H-purine-6-thiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,7-Dihydro-6H-purine-6-thione") AnnotationAssertion(Annotation( "ChemIDplus") "3H-Purine-6-thiol") AnnotationAssertion(Annotation( "ChemIDplus") "6-MP") AnnotationAssertion(Annotation( "ChemIDplus") "6-Thiohypoxanthine") AnnotationAssertion( "CHEBI:2208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine-6-thiol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-nipecotic acid) AnnotationAssertion( "The (R)-enantiopmer of nipecotic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO2") AnnotationAssertion( "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1") AnnotationAssertion( "XJLSEXAGTJCILF-RXMQYKEDSA-N") AnnotationAssertion( "129.15700") AnnotationAssertion( "129.07898") AnnotationAssertion( "OC(=O)[C@@H]1CCCNC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:81097") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-piperidine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-hexahydronicotinic acid") AnnotationAssertion(Annotation( "ChEBI") "(-)-nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(-)-piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(3R)-(-)-piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(3R)-hexahydronicotinic acid") AnnotationAssertion(Annotation( "ChEBI") "(3R)-nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-3-piperidinecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-hexahydronicotinic acid") AnnotationAssertion(Annotation( "ChEMBL") "(R)-piperidine-3-carboxylic acid") AnnotationAssertion( "CHEBI:221278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nipecotic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acaricide) AnnotationAssertion( "A substance used to destroy pests of the subclass Acari (mites and ticks).") AnnotationAssertion( "Wikipedia:Acaricide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Akarizid") AnnotationAssertion(Annotation( "ChEBI") "Akarizide") AnnotationAssertion(Annotation( "ChEBI") "acaricides") AnnotationAssertion(Annotation( "ChEBI") "miticide") AnnotationAssertion( "CHEBI:22153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acaricide") SubClassOf( ) # Class: (acetamides) AnnotationAssertion( "Compounds with the general formula RNHC(=O)CH3.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22160") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetamides") SubClassOf( ) # Class: (acetohydroxamic acids) AnnotationAssertion( "Any hydroxamic acid in which the N-acyl group is specified as acetyl.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetohydroxamic acids") SubClassOf( ) # Class: (acetophenones) AnnotationAssertion( "A class or aromatic ketone consisting of acetophenone, PhC(=O)CH3, and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetophenones") SubClassOf( ) SubClassOf( ) # Class: (acetyl-amino acid) AnnotationAssertion( "Any amino acid derivative that is the N-acetyl or O-acetyl derivative of an amino acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acetyl-amino acids") AnnotationAssertion( "CHEBI:22195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetyl-amino acid") SubClassOf( ) # Class: (acetylcysteine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylcysteine") SubClassOf( ) SubClassOf( ) # Class: (acridines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acridines") SubClassOf( ) # Class: (acrylamides) AnnotationAssertion( "An enamide which is acrylamide or a derivative of acrylamide obtained by replacement of one or more of its hydrogens.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20111795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214428") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acrylamides") SubClassOf( ) # Class: ((S)-nipecotic acid) AnnotationAssertion( "The (S)-enantiomer of nipecotic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO2") AnnotationAssertion( "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1") AnnotationAssertion( "XJLSEXAGTJCILF-YFKPBYRVSA-N") AnnotationAssertion( "129.15700") AnnotationAssertion( "129.07898") AnnotationAssertion( "OC(=O)[C@H]1CCCNC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:81098") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-piperidine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-hexahydronicotinic acid") AnnotationAssertion(Annotation( "ChEBI") "(+)-nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(+)-piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(3S)-(+)-piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(3S)-hexahydronicotinic acid") AnnotationAssertion(Annotation( "ChEBI") "(3S)-nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-3-piperidinecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-nipecotic acid") AnnotationAssertion(Annotation( "ChEMBL") "(S)-Piperidine-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-hexahydronicotinic acid") AnnotationAssertion( "CHEBI:222169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nipecotic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acyl group) AnnotationAssertion( "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids.") AnnotationAssertion(Annotation( "IUPAC") "acyl group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkanoyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyl groups") AnnotationAssertion(Annotation( "ChEBI") "alkanoyl group") AnnotationAssertion(Annotation( "IUPAC") "groupe acyle") AnnotationAssertion( "CHEBI:22221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl group") SubClassOf( ) # Class: (adenosine bisphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine bisphosphates") AnnotationAssertion( "CHEBI:22251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine bisphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (adenosine phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine phosphates") AnnotationAssertion( "CHEBI:22256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenosines) AnnotationAssertion( "Any purine ribonucleoside that is a derivative of adenosine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosines") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alanine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of alanine by a heteroatom. The definition normally excludes peptides containing alanine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alanine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldaric acid anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldarate") AnnotationAssertion(Annotation( "ChEBI") "aldarates") AnnotationAssertion(Annotation( "ChEBI") "aldaric acid anions") AnnotationAssertion( "CHEBI:22289") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldaric acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldaric acid) AnnotationAssertion( "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups.") AnnotationAssertion(Annotation( "ChEBI") "aldaric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldaric acids") AnnotationAssertion( "CHEBI:22290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldaric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alditol phosphate) AnnotationAssertion(Annotation( "ChEBI") "alditol phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alditol phosphates") AnnotationAssertion( "CHEBI:22297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alditol phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldonate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of an aldonic acid.") AnnotationAssertion(Annotation( "ChEBI") "aldonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldonates") AnnotationAssertion( "CHEBI:22299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldonic acid) AnnotationAssertion( "Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH.") AnnotationAssertion(Annotation( "ChEBI") "aldonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldonic acids") AnnotationAssertion( "CHEBI:22301") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldonolactone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldonolactones") AnnotationAssertion( "CHEBI:22302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldonolactone") SubClassOf( ) # Class: (alkaline earth metal atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkaline earth metals") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Erdalkalimetall") AnnotationAssertion(Annotation( "ChEBI") "Erdalkalimetalle") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth metal") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth metal") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth metals") AnnotationAssertion(Annotation( "ChEBI") "metal alcalino-terreux") AnnotationAssertion(Annotation( "ChEBI") "metal alcalinoterreo") AnnotationAssertion(Annotation( "ChEBI") "metales alcalinoterreos") AnnotationAssertion(Annotation( "ChEBI") "metaux alcalino-terreux") AnnotationAssertion( "CHEBI:22313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth metal atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (alkali metal atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkali metals") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alkalimetall") AnnotationAssertion(Annotation( "ChEBI") "Alkalimetalle") AnnotationAssertion(Annotation( "ChEBI") "alkali metal") AnnotationAssertion(Annotation( "ChEBI") "metal alcalin") AnnotationAssertion(Annotation( "ChEBI") "metal alcalino") AnnotationAssertion(Annotation( "ChEBI") "metales alcalinos") AnnotationAssertion(Annotation( "ChEBI") "metaux alcalins") AnnotationAssertion( "CHEBI:22314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkali metal atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (alkaloid) AnnotationAssertion( "Any of the naturally occurring, basic nitrogen compounds (mostly heterocyclic) occurring mostly in the plant kingdom, but also found in bacteria, fungi, and animals. By extension, certain neutral compounds biogenetically related to basic alkaloids are also classed as alkaloids. Amino acids, peptides, proteins, nucleotides, nucleic acids, amino sugars and antibiotics are not normally regarded as alkaloids. Compounds in which the nitrogen is exocyclic (dopamine, mescaline, serotonin, etc.) are usually classed as amines rather than alkaloids.") AnnotationAssertion( "Wikipedia:Alkaloid") AnnotationAssertion(Annotation( "ChEBI") "Alkaloid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkaloids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alkaloide") AnnotationAssertion(Annotation( "ChEBI") "alcaloide") AnnotationAssertion(Annotation( "ChEBI") "alcaloides") AnnotationAssertion( "CHEBI:22315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaloid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkyl group) AnnotationAssertion( "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkyl group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkyl groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "groupe alkyle") AnnotationAssertion(Annotation( "IUPAC") "grupo alquilo") AnnotationAssertion(Annotation( "IUPAC") "grupos alquilo") AnnotationAssertion( "CHEBI:22323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkyl phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl phosphates") AnnotationAssertion( "CHEBI:22324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyl phosphate") SubClassOf( ) SubClassOf( ) # Class: (aliphatic sulfide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aliphatic thioether") AnnotationAssertion(Annotation( "ChEBI") "aliphatic thioethers") AnnotationAssertion( "CHEBI:22327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic sulfide") SubClassOf( ) # Class: (alkylamines) AnnotationAssertion( "Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylamines") SubClassOf( ) # Class: ((+)-artemisinin) AnnotationAssertion( "A sesquiterpene lactone obtained from sweet wormwood, Artemisia annua, which is used as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria.") AnnotationAssertion( "0") AnnotationAssertion( "C15H22O5") AnnotationAssertion( "InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1") AnnotationAssertion( "BLUAFEHZUWYNDE-NNWCWBAJSA-N") AnnotationAssertion( "282.33220") AnnotationAssertion( "282.14672") AnnotationAssertion( "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4") AnnotationAssertion( "CHEBI:8718") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4194670") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63968-64-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63968-64-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:63968-64-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63968-64-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3871") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1755493") AnnotationAssertion( "KEGG:C09538") AnnotationAssertion( "KEGG:D02481") AnnotationAssertion( "KNApSAcK:C00003359") AnnotationAssertion( "LINCS:LSM-6546") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0103190003") AnnotationAssertion( "MetaCyc:CPD-7561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15330155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18008167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19090980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22174561") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7877142") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8544181") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4194670") AnnotationAssertion( "Wikipedia:Artemisinin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5aS,6R,8aS,9R,12S,12aR)-3,6,9-trimethyloctahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1,5,9-trimethyl-(1R,4S,5R,9R,12S,13R)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one") AnnotationAssertion(Annotation( "ChemIDplus") "Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one") AnnotationAssertion(Annotation( "ChEBI") "QHS") AnnotationAssertion(Annotation( "KEGG_DRUG") "Qing Hau Sau") AnnotationAssertion(Annotation( "ChEBI") "Qinghaosu") AnnotationAssertion(Annotation( "ChemIDplus") "Qinghaosu") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quing Hau Sau") AnnotationAssertion(Annotation( "ChemIDplus") "arteannuin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artemisinin") AnnotationAssertion(Annotation( "ChemIDplus") "artemisinina") AnnotationAssertion(Annotation( "ChemIDplus") "artemisinine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artemisininum") AnnotationAssertion(Annotation( "ChEBI") "huanghuahaosu") AnnotationAssertion( "CHEBI:223316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-artemisinin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkylating agent) AnnotationAssertion( "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylating agent") SubClassOf( ) # Class: (alkyne) AnnotationAssertion( "Acyclic branched or unbranched hydrocarbons having a carbon-carbon triple bond and the general formula CnH2n-2, RC#CR.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkyne") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alkynes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkynes") AnnotationAssertion( "CHEBI:22339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyne") SubClassOf( ) # Class: (alpha-D-glucan) AnnotationAssertion( "CHEBI:10241") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucans") AnnotationAssertion( "CHEBI:22385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-D-glucan") SubClassOf( ) # Class: (alpha-D-glucoside) AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucosides") AnnotationAssertion(Annotation( "UniProt") "an alpha-D-glucoside") AnnotationAssertion( "CHEBI:22390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-D-glucoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-N-substituted L-arginine) AnnotationAssertion( "An L-arginine derivative that is L-arginine in which one of the hydrogens attached to the alpha-nitrogen has replaced by another atom or group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13N4O2R") AnnotationAssertion( "173.193") AnnotationAssertion( "173.10385") AnnotationAssertion( "NC(=N)NCCC[C@H](N[*])C(O)=O") AnnotationAssertion( "CHEBI:10318") AnnotationAssertion( "KEGG:C04026") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-N-substituted L-arginines") AnnotationAssertion( "CHEBI:22440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-N-substituted L-arginine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (alpha-tocopherol) AnnotationAssertion( "A tocopherol that is chroman-6-ol substituted by methyl groups at positions 2, 5, 7 and 8 and a 4,8,12-trimethyltridecyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C29H50O2") AnnotationAssertion( "430.707") AnnotationAssertion( "430.38108") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8176170") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10191-41-0") AnnotationAssertion( "KEGG:D02332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23949732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24683365") AnnotationAssertion( "Wikipedia:Alpha-Tocopherol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol") AnnotationAssertion(Annotation( "ChEBI") "E 307") AnnotationAssertion(Annotation( "ChEBI") "E-307") AnnotationAssertion(Annotation( "ChEBI") "E307") AnnotationAssertion(Annotation( "ChEBI") "all-rac-alpha-tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "dl-alpha-tocopherol") AnnotationAssertion( "CHEBI:22470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-tocopherol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino acid amide) AnnotationAssertion( "An amide of an amino acid formed formally by conversion of the carboxy group to a carboxamido group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino acid amide") SubClassOf( ) SubClassOf( ) # Class: (amino alcohol) AnnotationAssertion( "An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino alcohols") AnnotationAssertion(Annotation( "ChEBI") "aminoalcohol") AnnotationAssertion(Annotation( "ChEBI") "aminoalcohols") AnnotationAssertion( "CHEBI:22478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino alcohol") SubClassOf( ) SubClassOf( ) # Class: (amino cyclitol glycoside) AnnotationAssertion(Annotation( "ChEBI") "amino cyclitol glycoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino cyclitol glycosides") AnnotationAssertion( "CHEBI:22479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino cyclitol glycoside") SubClassOf( ) SubClassOf( ) # Class: (amino oligosaccharide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino oligosaccharides") AnnotationAssertion( "CHEBI:22483") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino oligosaccharide") SubClassOf( ) # Class: (amino aldehyde) AnnotationAssertion( "Any aldehyde which contains an amino group.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17105264") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino aldehyde") SubClassOf( ) # Class: (aminobenzoate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminobenzoates") AnnotationAssertion( "CHEBI:22494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminobenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminobenzoic acid) AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "137.136") AnnotationAssertion( "137.04768") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aminobenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aminobenzoesaeure") AnnotationAssertion( "CHEBI:22495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminobenzoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminodiol) AnnotationAssertion( "An amino alcohol having two hydroxy functional groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino diol") AnnotationAssertion(Annotation( "ChEBI") "amino diols") AnnotationAssertion(Annotation( "ChEBI") "aminodiols") AnnotationAssertion( "CHEBI:22501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminodiol") SubClassOf( ) SubClassOf( ) # Class: (aminoglycan) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoglycans") AnnotationAssertion( "CHEBI:22506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoglycan") SubClassOf( ) SubClassOf( ) # Class: (aminoglycoside antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoglycoside antibiotics") AnnotationAssertion( "CHEBI:22507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoglycoside antibiotic") SubClassOf( ) SubClassOf( ) # Class: (aminopurine) AnnotationAssertion( "Any purine having at least one amino substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminopurines") AnnotationAssertion( "CHEBI:22527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminopurine") SubClassOf( ) # Class: (aminouracil) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminouracils") AnnotationAssertion( "CHEBI:22532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminouracil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anilines) AnnotationAssertion( "Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anilines") SubClassOf( ) SubClassOf( ) # Class: (anion) AnnotationAssertion( "A monoatomic or polyatomic species having one or more elementary charges of the electron.") AnnotationAssertion(Annotation( "ChEBI") "Anion") AnnotationAssertion(Annotation( "ChEBI") "anion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Anionen") AnnotationAssertion(Annotation( "ChEBI") "aniones") AnnotationAssertion(Annotation( "IUPAC") "anions") AnnotationAssertion( "CHEBI:22563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anion") SubClassOf( ) # Class: (ansamycin) AnnotationAssertion( "A class of macrocyclic lactams that consist of an aromatic (phenyl or naphthyl) or quinonoid (benzoquinone or naphthoquinone) moiety that is bridged by an aliphatic chain.") AnnotationAssertion( "Wikipedia:Ansamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ansamycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (anthraquinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracenequinones") AnnotationAssertion(Annotation( "ChEBI") "anthraquinones") AnnotationAssertion( "CHEBI:22580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthraquinone") SubClassOf( ) SubClassOf( ) # Class: (antifeedant) AnnotationAssertion( "A substance that prevents pests from feeding.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antifeedants") AnnotationAssertion( "CHEBI:22583") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifeedant") SubClassOf( ) # Class: (antioxidant) AnnotationAssertion( "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antioxidants") AnnotationAssertion(Annotation( "ChEBI") "antioxydant") AnnotationAssertion(Annotation( "ChEBI") "antoxidant") AnnotationAssertion( "CHEBI:22586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antioxidant") SubClassOf( ) # Class: (antiviral agent) AnnotationAssertion( "A substance that destroys or inhibits replication of viruses.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-viral agent") AnnotationAssertion(Annotation( "ChEBI") "anti-viral agents") AnnotationAssertion(Annotation( "ChEBI") "antiviral") AnnotationAssertion(Annotation( "ChEBI") "antiviral agents") AnnotationAssertion(Annotation( "ChEBI") "antivirals") AnnotationAssertion( "CHEBI:22587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiviral agent") SubClassOf( ) # Class: (arabinoside) AnnotationAssertion(Annotation( "ChEBI") "arabinoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arabinosides") AnnotationAssertion( "CHEBI:22601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arabinoside") SubClassOf( ) # Class: (arginine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of arginine by a heteroatom. The definition normally excludes peptides containing arginine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22617") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arginine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenic molecular entity) AnnotationAssertion(Annotation( "ChEBI") "arsenic molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arsenic compounds") AnnotationAssertion(Annotation( "ChEBI") "arsenic molecular entities") AnnotationAssertion( "CHEBI:22632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenic molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenite ion) AnnotationAssertion( "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arsenite anions") AnnotationAssertion(Annotation( "ChEBI") "arsenite ions") AnnotationAssertion( "CHEBI:22633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenite ion") SubClassOf( ) SubClassOf( ) # Class: (arenecarboxamide) AnnotationAssertion( "A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arenecarboxamides") AnnotationAssertion( "CHEBI:22645") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arenecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (arylmercury compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arylmercury compound") SubClassOf( ) # Class: (ascorbate) AnnotationAssertion( "A ketoaldonate that is the conjugate base of ascorbic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ascorbate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ascorbic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ascorbic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (asparagine) AnnotationAssertion( "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)") AnnotationAssertion( "DCXYFEDJOCDNAF-UHFFFAOYSA-N") AnnotationAssertion( "132.11800") AnnotationAssertion( "132.05349") AnnotationAssertion( "NC(CC(N)=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723525") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3130-87-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:279043") AnnotationAssertion( "KEGG:C16438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723525") AnnotationAssertion( "Wikipedia:Asparagine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "asparagine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,4-diamino-4-oxobutanoic acid") AnnotationAssertion(Annotation( "JCBN") "2-amino-3-carbamoylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "ASN") AnnotationAssertion(Annotation( "ChEBI") "Asn") AnnotationAssertion(Annotation( "ChEBI") "Asparagin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Asparagine") AnnotationAssertion(Annotation( "IUPAC") "Hasp") AnnotationAssertion(Annotation( "ChEBI") "N") AnnotationAssertion(Annotation( "ChEBI") "asparagina") AnnotationAssertion( "CHEBI:22653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asparagine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (asparagine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of asparagine by a heteroatom. The definition normally excludes peptides containing asparagine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asparagine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartate family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4386082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4394351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4721772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5016260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5074276") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aspartate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "aspartic acid family amino acid") AnnotationAssertion(Annotation( "ChEBI") "aspartic acid family amino acids") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate/aspartate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate/aspartate family amino acids") AnnotationAssertion( "CHEBI:22658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartate family amino acid") SubClassOf( ) SubClassOf( ) # Class: (aspartic acid) AnnotationAssertion( "An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)") AnnotationAssertion( "CKLJMWTZIZZHCS-UHFFFAOYSA-N") AnnotationAssertion( "133.10272") AnnotationAssertion( "133.03751") AnnotationAssertion( "NC(CC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:774618") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:617-45-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:617-45-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:617-45-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185140") AnnotationAssertion( "KEGG:C16433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774618") AnnotationAssertion( "Wikipedia:Aspartic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aspartic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aspartic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Aspartic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R,S)-Aspartic acid") AnnotationAssertion(Annotation( "IUPAC") "2-aminobutanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "Asp") AnnotationAssertion(Annotation( "ChEBI") "D") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Aminosuccinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Asparagic acid") AnnotationAssertion( "CHEBI:22660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartic acid derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of aspartic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen of aspartic acid by a heteroatom. The definition normally excludes peptides containing aspartic acid residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartic acid derivative") SubClassOf( ) # Class: (auxin) AnnotationAssertion( "Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, \"to grow\").") AnnotationAssertion( "Wikipedia:Auxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "auxins") AnnotationAssertion( "CHEBI:22676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "auxin") SubClassOf( ) # Class: (azide) AnnotationAssertion( "Any nitrogen molecular entity containing the group -N3.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azide") SubClassOf( ) # Class: (aziridines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aziridines") SubClassOf( ) SubClassOf( ) # Class: (azobenzenes) AnnotationAssertion( "Any member of the wide class of molecules that share the core azobenzene structure, comprising two phenyl rings linked by a N=N double bond, which may have different functional groups extending from the rings.") AnnotationAssertion(Annotation( "ChEBI") "azobenzenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azobenzenes") SubClassOf( ) SubClassOf( ) # Class: (barbiturate anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbiturate anion") SubClassOf( ) # Class: (barbiturates) AnnotationAssertion( "Members of the class of pyrimidones consisting of pyrimidine-2,4,6(1H,3H,5H)-trione (barbituric acid) and its derivatives. Largest group of the synthetic sedative/hypnotics, sharing a characteristic six-membered ring structure.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "barbiturates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "barbituric acids") AnnotationAssertion( "CHEBI:22693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbiturates") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (base) AnnotationAssertion( "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base).") AnnotationAssertion( "KEGG:C00701") AnnotationAssertion(Annotation( "ChEBI") "Base") AnnotationAssertion(Annotation( "ChEBI") "base") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "base") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Base1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Base2") AnnotationAssertion(Annotation( "ChEBI") "Basen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleobase") AnnotationAssertion(Annotation( "ChEBI") "bases") AnnotationAssertion( "CHEBI:22695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "base") SubClassOf( ) # Class: (benzaldehydes) AnnotationAssertion( "Any arenecarbaldehyde that consists of a formyl substituted benzene ring and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzaldehydes") SubClassOf( ) # Class: (benzamides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzamides") SubClassOf( ) # Class: (benzenetriol) AnnotationAssertion( "A triol in which three hydroxy groups are substituted onto a benzene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzenetriols") AnnotationAssertion(Annotation( "ChEBI") "trihydroxybenzenes") AnnotationAssertion( "CHEBI:22707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenetriol") SubClassOf( ) SubClassOf( ) # Class: (benzenes) AnnotationAssertion( "Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenes") SubClassOf( ) # Class: (arenesulfonate oxoanion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arenesulfonates") AnnotationAssertion( "CHEBI:22713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arenesulfonate oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzimidazoles) AnnotationAssertion( "An organic heterocyclic compound containing a benzene ring fused to an imidazole ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazoles") SubClassOf( ) SubClassOf( ) # Class: (benzoates) AnnotationAssertion( "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoate anion") AnnotationAssertion( "CHEBI:22718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoates") SubClassOf( ) SubClassOf( ) # Class: (benzodiazepine) AnnotationAssertion( "A group of heterocyclic compounds with a core structure containing a benzene ring fused to a diazepine ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzodiazepines") AnnotationAssertion( "CHEBI:22720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzodiazepine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoic acids) AnnotationAssertion( "Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoic acids") SubClassOf( ) SubClassOf( ) # Class: (benzophenones) AnnotationAssertion( "Any aromatic ketone in which the carbonyl group is bonded to 2 phenyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzophenones") SubClassOf( ) # Class: (benzopyran) AnnotationAssertion( "Wikipedia:Benzopyran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzopyrans") AnnotationAssertion( "CHEBI:22727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzopyran") SubClassOf( ) SubClassOf( ) # Class: (benzopyrrole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzopyrroles") AnnotationAssertion( "CHEBI:22728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzopyrrole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzoquinones) AnnotationAssertion( "Any quinone resulting from the formal oxidation of catechol, hydroquinone, or their C-substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoquinones") SubClassOf( ) # Class: (benzyl alcohols) AnnotationAssertion( "Compounds containing a phenylmethanol skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzylic alcohol") AnnotationAssertion(Annotation( "ChEBI") "benzylic alcohols") AnnotationAssertion( "CHEBI:22743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl alcohols") SubClassOf( ) # Class: (benzyl group) AnnotationAssertion( "0") AnnotationAssertion( "C7H7") AnnotationAssertion( "91.13048") AnnotationAssertion( "91.05478") AnnotationAssertion( "C1=C(C=CC=C1)C*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Bn") AnnotationAssertion(Annotation( "IUPAC") "C6H5-CH2-") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine side-chain") AnnotationAssertion(Annotation( "IUPAC") "phenylmethyl") AnnotationAssertion( "CHEBI:22744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl group") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzylisoquinoline alkaloid) AnnotationAssertion( "Any isoquinoline alkaloid based on a benzylisoquinoline skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzylisoquinoline alkaloids") AnnotationAssertion( "CHEBI:22750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylisoquinoline alkaloid") SubClassOf( ) # Class: (berberine alkaloid) AnnotationAssertion(Annotation( "ChEBI") "berberine alkaloid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "berberine alkaloids") AnnotationAssertion(Annotation( "ChEBI") "berberines") AnnotationAssertion( "CHEBI:22754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "berberine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (beta-D-glucoside) AnnotationAssertion( "Any D-glucoside in which the anomeric centre has beta-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11O6R") AnnotationAssertion( "179.148") AnnotationAssertion( "179.05556") AnnotationAssertion( "[C@@H]1(O[C@H]([C@H](O)[C@H]([C@@H]1O)O)O*)CO") AnnotationAssertion( "CHEBI:10400") AnnotationAssertion( "KEGG:C00963") AnnotationAssertion(Annotation( "ChEBI") "beta-D-glucoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a beta-D-glucoside") AnnotationAssertion(Annotation( "ChEBI") "beta-D-glucosides") AnnotationAssertion( "CHEBI:22798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-glucoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-alanine derivative) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-alanine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zuranolone) AnnotationAssertion( "A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C25H35N3O2") AnnotationAssertion( "InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1") AnnotationAssertion( "HARRKNSQXBRBGZ-GVKWWOCJSA-N") AnnotationAssertion( "409.574") AnnotationAssertion( "409.27293") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N") AnnotationAssertion(Annotation( "ChEBI") "CAS:1632051-40-1") AnnotationAssertion( "DrugBank:DB15490") AnnotationAssertion( "KEGG:D11793") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10596067") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10729607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31338688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31483961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31774968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31774969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32976892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33387701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33640861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34082218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34124495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34352138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34561029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36724109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36811520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36848317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37041352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37132201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37252829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37366077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37381161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37491938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37557991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37654113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37683318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37746458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37806320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37849543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37875578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37876133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37882942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38029628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38042632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38045802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38056137") AnnotationAssertion( "Wikipedia:Zuranolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(3alpha-hydroxy-3beta-methyl-20-oxo-5beta-19-norpregnan-21-yl)-1H-pyrazole-4-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-[(3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile") AnnotationAssertion(Annotation( "ChEBI") "BIIB-125") AnnotationAssertion(Annotation( "ChEBI") "BIIB125") AnnotationAssertion(Annotation( "ChEBI") "S-812217") AnnotationAssertion(Annotation( "DrugBank") "SAGE 217") AnnotationAssertion(Annotation( "DrugBank") "SAGE-217") AnnotationAssertion(Annotation( "DrugBank") "SAGE217") AnnotationAssertion(Annotation( "ChEBI") "SGE 797") AnnotationAssertion(Annotation( "ChEBI") "SGE-797") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zurzuvae") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuranolone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuranolonum") AnnotationAssertion( "CHEBI:228302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zuranolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vamorolone) AnnotationAssertion( "A 3-oxo-Delta(1),Delta(4)-steroid that is pregna-1,4,9(11)-trien-17-ol substituted by oxo, oxo, and hydroxy groups at positions 3, 20, and 21, respectively. It is approved by the FDA for the treatment of patients with Duchenne muscular dystrophy aged 2 years and older.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28O4") AnnotationAssertion( "InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1") AnnotationAssertion( "ZYTXTXAMMDTYDQ-DGEXFFLYSA-N") AnnotationAssertion( "356.462") AnnotationAssertion( "356.19876") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13209-41-1") AnnotationAssertion( "DrugBank:DB15114") AnnotationAssertion( "KEGG:D11000") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9627259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23498916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23667681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24014378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25392236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27133900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28030841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29524454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29666400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29883261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30120816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30219580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30742306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30745312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31446438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31451516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32434278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32917814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32956407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35076703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36036925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36816559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37440999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37534133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37819629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37927274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38103149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38153112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38335499") AnnotationAssertion( "Wikipedia:Vamorolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17,21-dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(16alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "17alpha,21-dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Agamree") AnnotationAssertion(Annotation( "ChEBI") "VBP 15") AnnotationAssertion(Annotation( "ChEBI") "VBP-15") AnnotationAssertion(Annotation( "DrugBank") "VBP15") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolonum") AnnotationAssertion( "CHEBI:228304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vamorolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NMR chemical shift reference compound) AnnotationAssertion( "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift reference compounds") AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standard") AnnotationAssertion(Annotation( "ChEBI") "NMR chemical shift standards") AnnotationAssertion(Annotation( "ChEBI") "NMR internal standard") AnnotationAssertion(Annotation( "ChEBI") "NMR internal standards") AnnotationAssertion(Annotation( "ChEBI") "NMR reference standard") AnnotationAssertion(Annotation( "ChEBI") "NMR reference standards") AnnotationAssertion( "CHEBI:228364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NMR chemical shift reference compound") SubClassOf( ) SubClassOf( ) # Class: (amino-acid betaine) AnnotationAssertion( "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid betaines") AnnotationAssertion(Annotation( "ChEBI") "amino-acid betaines") AnnotationAssertion(Annotation( "ChEBI") "betaines") AnnotationAssertion( "CHEBI:22860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid betaine") SubClassOf( ) SubClassOf( ) # Class: (bile salt) AnnotationAssertion( "A sodium salt of the conjugate of any bile acid with either glycine or taurine.") AnnotationAssertion( "KEGG:C01558") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bile acid") AnnotationAssertion(Annotation( "ChEBI") "bile salts") AnnotationAssertion( "CHEBI:22868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bile salt") SubClassOf( ) SubClassOf( ) # Class: (biopterins) AnnotationAssertion( "MetaCyc:All-Biopterines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biopterins") SubClassOf( ) # Class: (biphenyls) AnnotationAssertion( "Benzenoid aromatic compounds containing two phenyl or substituted-phenyl groups which are joined together by a single bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenyls") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (bleomycin) AnnotationAssertion( "A glycopeptide produced by the bacterium Streptomyces verticillus. The term, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A2 and B2.") AnnotationAssertion( "CHEBI:584977") AnnotationAssertion( "DrugBank:DB00290") AnnotationAssertion( "Wikipedia:Bleomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bleomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (borate) AnnotationAssertion( "-3") AnnotationAssertion( "BO3") AnnotationAssertion( "InChI=1S/BO3/c2-1(3)4/q-3") AnnotationAssertion( "BTBUEUYNUDRHOZ-UHFFFAOYSA-N") AnnotationAssertion( "58.80920") AnnotationAssertion( "58.99569") AnnotationAssertion( "[O-]B([O-])[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164057") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "borate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidoborate(3-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(BO3)3-") AnnotationAssertion(Annotation( "IUPAC") "BO3(3-)") AnnotationAssertion(Annotation( "IUPAC") "[BO3](3-)") AnnotationAssertion(Annotation( "ChEBI") "borate ion") AnnotationAssertion(Annotation( "ChEBI") "trioxoborate(3-) ion") AnnotationAssertion(Annotation( "ChEBI") "trioxoborate(III) anion") AnnotationAssertion( "CHEBI:22908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "borate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (borate ion) AnnotationAssertion( "Any inorganic anion that is formally derived from boric acid. The term includes polymeric anions containing chains of BO3 structural units sharing one oxygen atom (e.g. di-, tri-, and tetraborates) as well as chains or rings sharing two oxygen atoms (e.g. metaborates).") AnnotationAssertion( "Wikipedia:Borate") AnnotationAssertion(Annotation( "ChEBI") "borate ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "borate anions") AnnotationAssertion(Annotation( "ChEBI") "borate ions") AnnotationAssertion( "CHEBI:22909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "borate ion") SubClassOf( ) SubClassOf( ) # Class: (bornane monoterpenoid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bornane monoterpenoids") AnnotationAssertion( "CHEBI:22912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bornane monoterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boron molecular entity) AnnotationAssertion(Annotation( "ChEBI") "boron molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "boron compounds") AnnotationAssertion(Annotation( "ChEBI") "boron molecular entities") AnnotationAssertion( "CHEBI:22916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phytogenic insecticide) AnnotationAssertion( "An insecticide compound naturally occurring in plants.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "botanical insecticide") AnnotationAssertion(Annotation( "ChEBI") "botanical insecticides") AnnotationAssertion(Annotation( "ChEBI") "phytogenic insecticides") AnnotationAssertion( "CHEBI:22917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytogenic insecticide") SubClassOf( ) # Class: (branched-chain amino acid) AnnotationAssertion( "Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "branched chain amino acids") AnnotationAssertion( "CHEBI:22918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pirtobrutinib) AnnotationAssertion( "A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma.") AnnotationAssertion( "0") AnnotationAssertion( "C22H21F4N5O3") AnnotationAssertion( "InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1") AnnotationAssertion( "FWZAWAUZXYCBKZ-NSHDSACASA-N") AnnotationAssertion( "479.436") AnnotationAssertion( "479.15805") AnnotationAssertion( "COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:2101700-15-4") AnnotationAssertion( "Chemspider:114875989") AnnotationAssertion( "DrugBank:DB17472") AnnotationAssertion( "KEGG:D12050") AnnotationAssertion( "PDBeChem:Y7W") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10428413") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10429556") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10430907") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10431003") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10431162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35196427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35389384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35747462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35901282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36287227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36475521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36519322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36780414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36796019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36877244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36960657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37004673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37156004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37174062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37192437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37407001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37509309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37530617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37624619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37658026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37818564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38031799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38043933") AnnotationAssertion( "Wikipedia:Pirtobrutinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Jaypirca") AnnotationAssertion(Annotation( "ChEBI") "LOXO 305") AnnotationAssertion(Annotation( "DrugBank") "LOXO-305") AnnotationAssertion(Annotation( "ChEBI") "LY 3527727") AnnotationAssertion(Annotation( "DrugBank") "LY-3527727") AnnotationAssertion(Annotation( "DrugBank") "LY3527727") AnnotationAssertion(Annotation( "DrugBank") "RXC-005") AnnotationAssertion(Annotation( "ChEBI") "RXC005") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pirtobrutinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pirtobrutinibum") AnnotationAssertion( "CHEBI:229212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pirtobrutinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fruquintinib) AnnotationAssertion( "A member of the class of quinazolines that is quinazoline substituted by [2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy, methoxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a highly potent and selective inhibitor of VEGFR 1, 2 and 3 (IC50 = 33, 0.35, and 35 nM) used for the treatment of metastatic colorectal cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C21H19N3O5") AnnotationAssertion( "InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)") AnnotationAssertion( "BALLNEJQLSTPIO-UHFFFAOYSA-N") AnnotationAssertion( "393.399") AnnotationAssertion( "393.13247") AnnotationAssertion( "CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1194506-26-7") AnnotationAssertion( "DrugBank:DB11679") AnnotationAssertion( "KEGG:D11977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33247124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33993740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33998237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34077681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35063062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35216918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35482571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35862249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36331272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36470443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36539356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36623495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36628898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36760383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36937443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36982913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37084488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37193166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37275454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37331369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37364727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37581770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37771923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37796398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37842200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38024475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38063405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38112011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38130300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38196522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38196544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38202064") AnnotationAssertion( "Wikipedia:Fruquintinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N,2-dimethyl-1-benzofuran-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fruzaqla") AnnotationAssertion(Annotation( "DrugBank") "HMPL-013") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fruquintinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fruquintinibum") AnnotationAssertion( "CHEBI:229221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fruquintinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bexagliflozin) AnnotationAssertion( "A C-glycosyl comprising of beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl group. It is a sodium-glucose co-transporter 2 (SGLT2) inhibitor indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29ClO7") AnnotationAssertion( "InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1") AnnotationAssertion( "BTCRKOKVYTVOLU-SJSRKZJXSA-N") AnnotationAssertion( "464.940") AnnotationAssertion( "464.16018") AnnotationAssertion( "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1118567-05-7") AnnotationAssertion( "DrugBank:DB12236") AnnotationAssertion( "KEGG:D10865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21215314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31101403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31161692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31297965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31432741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31749238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34292100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34975223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35773042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36178197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36867399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36929659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37148170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37409573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37509724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37568270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37651295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37748011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37817422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38151752") AnnotationAssertion( "Wikipedia:Bexagliflozin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-(4-chloro-3-{4-[2-(cyclopropyloxy)ethoxy]benzyl}phenyl)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S)-1,5-anhydro-1-C-[4-chloro-3-[[4-[2-(cyclopropyloxy)ethoxy]phenyl]methyl]phenyl]-D-glucitol") AnnotationAssertion(Annotation( "IUPAC") "(2S,3R,4R,5S,6R)-2-(4-chloro-3-{4-[2-(cyclopropyloxy)ethoxy]benzyl}phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol") AnnotationAssertion(Annotation( "IUPAC") "(2S,3R,4R,5S,6R)-2-[4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Brenzavvy") AnnotationAssertion(Annotation( "ChEBI") "EGT 1442") AnnotationAssertion(Annotation( "DrugBank") "EGT-1442") AnnotationAssertion(Annotation( "DrugBank") "EGT0001442") AnnotationAssertion(Annotation( "DrugBank") "EGT1442") AnnotationAssertion(Annotation( "ChEBI") "THR 1442") AnnotationAssertion(Annotation( "DrugBank") "THR-1442") AnnotationAssertion(Annotation( "DrugBank") "THR1442") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bexagliflozin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bexagliflozina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bexagliflozine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bexagliflozinum") AnnotationAssertion( "CHEBI:229225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bexagliflozin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etrasimod) AnnotationAssertion( "An organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells).") AnnotationAssertion( "0") AnnotationAssertion( "C26H26F3NO3") AnnotationAssertion( "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1") AnnotationAssertion( "MVGWUTBTXDYMND-QGZVFWFLSA-N") AnnotationAssertion( "457.493") AnnotationAssertion( "457.18648") AnnotationAssertion( "OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1206123-37-6") AnnotationAssertion( "DrugBank:DB14766") AnnotationAssertion( "HMDB:HMDB0252121") AnnotationAssertion( "KEGG:D10930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25516790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30872391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31711921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33475734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33566519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35733960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36695074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36756653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36789612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36871570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36871574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37132407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37178739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37221319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37399559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37400695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37711654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37948883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37983118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051804") AnnotationAssertion( "Wikipedia:Etrasimod") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid") AnnotationAssertion(Annotation( "ChEBI") "APD 334") AnnotationAssertion(Annotation( "ChEBI") "APD-334") AnnotationAssertion(Annotation( "DrugBank") "APD334") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etrasimod") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etrasimodum") AnnotationAssertion( "CHEBI:229230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etrasimod") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etrasimod(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C26H25F3NO3") AnnotationAssertion( "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/p-1/t17-/m1/s1") AnnotationAssertion( "MVGWUTBTXDYMND-QGZVFWFLSA-M") AnnotationAssertion( "456.486") AnnotationAssertion( "456.17920") AnnotationAssertion( "[O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)benzyl]oxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "APD334 anion") AnnotationAssertion(Annotation( "ChEBI") "etrasimod anion") AnnotationAssertion( "CHEBI:229232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etrasimod(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ritlecitinib) AnnotationAssertion( "A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases.") AnnotationAssertion( "0") AnnotationAssertion( "C15H19N5O") AnnotationAssertion( "InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1") AnnotationAssertion( "CBRJPFGIXUFMTM-WDEREUQCSA-N") AnnotationAssertion( "285.351") AnnotationAssertion( "285.15896") AnnotationAssertion( "C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1") AnnotationAssertion(Annotation( "DrugBank") "CAS:1792180-81-4") AnnotationAssertion( "DrugBank:DB14924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31082193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32419304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34826225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35000236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35210753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36623678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36807251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36808638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36872080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36977960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37062298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37403610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37455588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37521227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37556041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37561322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37691236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37707764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37777018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37812490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37917289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38141256") AnnotationAssertion( "Wikipedia:Ritlecitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PF 06651600") AnnotationAssertion(Annotation( "DrugBank") "PF-06651600") AnnotationAssertion(Annotation( "ChEBI") "PF06651600") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ritlecitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ritlecitinibum") AnnotationAssertion( "CHEBI:229233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ritlecitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ritlecitinib(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of ritlecitinib resulting from the protonation of the nitrogen in the pyrrolopyrimidine ring; Major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H20N5O") AnnotationAssertion( "InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/p+1/t10-,11+/m0/s1") AnnotationAssertion( "CBRJPFGIXUFMTM-WDEREUQCSA-O") AnnotationAssertion( "286.358") AnnotationAssertion( "286.16624") AnnotationAssertion( "C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=[NH+]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ritlecitinib cation") AnnotationAssertion( "CHEBI:229235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ritlecitinib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fezolinetant) AnnotationAssertion( "A triazolopyrazine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine substituted by 3-methyl-1,2,4-thiadiazol-5-yl, 4-fluorobenzoyl and methyl groups at positions 3, 7, and 8R, respectively. It is a prescription medicine used to reduce moderate to severe vasomotor symptoms due to menopause.") AnnotationAssertion( "0") AnnotationAssertion( "C16H15FN6OS") AnnotationAssertion( "InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1") AnnotationAssertion( "PPSNFPASKFYPMN-SECBINFHSA-N") AnnotationAssertion( "358.400") AnnotationAssertion( "358.10121") AnnotationAssertion( "C[C@H]1N(CCN2C1=NN=C2C1=NC(C)=NS1)C(=O)C1=CC=C(F)C=C1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1629229-37-3") AnnotationAssertion( "DrugBank:DB15669") AnnotationAssertion( "KEGG:D11976") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9625322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31415087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33048862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33724119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34000049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34048742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36734148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36897180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36924778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37097747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37276043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37335635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37339088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37343519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37382493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37423792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37442655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37462862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37541194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37808928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37865107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37974591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38016166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38035319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38115258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38161058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38187079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38227939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38231097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38320967") AnnotationAssertion( "Wikipedia:Fezolinetant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4-fluorophenyl)[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "ESN 364") AnnotationAssertion(Annotation( "DrugBank") "ESN-364") AnnotationAssertion(Annotation( "ChEBI") "ESN364") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Veozah") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fezolinetant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fezolinetantum") AnnotationAssertion( "CHEBI:229236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fezolinetant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bromohydrocarbon) AnnotationAssertion( "A compound derived from a hydrocarbon by replacing a hydrogen atom with a bromine atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "brominated hydrocarbons") AnnotationAssertion(Annotation( "ChEBI") "bromohydrocarbons") AnnotationAssertion( "CHEBI:22926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromohydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (bromine atom) AnnotationAssertion( "0") AnnotationAssertion( "Br") AnnotationAssertion( "InChI=1S/Br") AnnotationAssertion( "WKBOTKDWSSQWDR-UHFFFAOYSA-N") AnnotationAssertion( "79.90400") AnnotationAssertion( "78.91834") AnnotationAssertion( "[Br]") AnnotationAssertion( "WebElements:Br") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bromine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "35Br") AnnotationAssertion(Annotation( "ChEBI") "Br") AnnotationAssertion(Annotation( "ChEBI") "Brom") AnnotationAssertion(Annotation( "ChEBI") "brome") AnnotationAssertion(Annotation( "ChEBI") "bromine") AnnotationAssertion(Annotation( "ChEBI") "bromo") AnnotationAssertion(Annotation( "ChEBI") "bromum") AnnotationAssertion( "CHEBI:22927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromine atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bromine molecular entity) AnnotationAssertion(Annotation( "ChEBI") "bromine molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bromine compounds") AnnotationAssertion(Annotation( "ChEBI") "bromine molecular entities") AnnotationAssertion( "CHEBI:22928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromine molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butanediols) AnnotationAssertion( "A diol that is a butanediol or a derivative of a butanediol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butanediols") SubClassOf( ) # Class: (butan-4-olide) AnnotationAssertion( "Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "butan-4-olides") AnnotationAssertion(Annotation( "ChEBI") "butanolide") AnnotationAssertion( "CHEBI:22950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butan-4-olide") SubClassOf( ) SubClassOf( ) # Class: (butanone) AnnotationAssertion( "Any ketone that is butane substituted by an oxo group at unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "butanones") AnnotationAssertion( "CHEBI:22951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butanone") SubClassOf( ) # Class: (durlobactam) AnnotationAssertion( "A member of the class of azabicycloalkanes that is (1R,2S,5R)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11N3O6S") AnnotationAssertion( "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1") AnnotationAssertion( "BISPBXFUKNXOQY-RITPCOANSA-N") AnnotationAssertion( "277.250") AnnotationAssertion( "277.03686") AnnotationAssertion( "CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1467829-71-5") AnnotationAssertion( "DrugBank:DB16704") AnnotationAssertion( "KEGG:D11591") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10678025") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC5631255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28835096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37452667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37523122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37740370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37817550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37839896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37843305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38065814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38092671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38095417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38136764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38258766") AnnotationAssertion( "Wikipedia:Durlobactam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,5R)-3-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "ETX 2514") AnnotationAssertion(Annotation( "DrugBank") "ETX-2514") AnnotationAssertion(Annotation( "DrugBank") "ETX2514") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "durlobactam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "durlobactamum") AnnotationAssertion( "CHEBI:229539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "durlobactam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulbactam(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H10NO5S") AnnotationAssertion( "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1") AnnotationAssertion( "FKENQMMABCRJMK-RITPCOANSA-M") AnnotationAssertion( "232.230") AnnotationAssertion( "232.02852") AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulbactam anion") AnnotationAssertion( "CHEBI:229543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulbactam(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (durlobactam(1-)) AnnotationAssertion( "An organosulfate oxoanion that is the conjugate base of durlobactam, obtained by deprotonation of the sulfo group; Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H10N3O6S") AnnotationAssertion( "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/p-1/t5-,6+/m1/s1") AnnotationAssertion( "BISPBXFUKNXOQY-RITPCOANSA-M") AnnotationAssertion( "276.240") AnnotationAssertion( "276.02958") AnnotationAssertion( "CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(1R,2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}sulfonyl)oxidanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "durlobactam anion") AnnotationAssertion( "CHEBI:229545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "durlobactam(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butenedioic acid) AnnotationAssertion( "0") AnnotationAssertion( "C4H4O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)") AnnotationAssertion( "VZCYOOQTPOCHFL-UHFFFAOYSA-N") AnnotationAssertion( "116.07216") AnnotationAssertion( "116.01096") AnnotationAssertion( "[H]C(=C([H])C(O)=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8132074") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "but-2-enedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-butenedioic acid") AnnotationAssertion( "CHEBI:22958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenedioic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butenoic acid) AnnotationAssertion( "Any C4, straight-chain fatty acid containing one double bond.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "86.089") AnnotationAssertion( "86.03678") AnnotationAssertion( "DrugBank:DB02074") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:22959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (fatty amide anion) AnnotationAssertion( "The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fatty amide anions") AnnotationAssertion( "CHEBI:229684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty amide anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentostatin(1+)) AnnotationAssertion( "Major microspecies at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H17N4O4") AnnotationAssertion( "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9?/m0/s1") AnnotationAssertion( "FPVKHBSQESCIEP-VCWZQCKKSA-O") AnnotationAssertion( "269.280") AnnotationAssertion( "269.12443") AnnotationAssertion( "N1(C2=C([C@@H](CNC=[NH+]2)O)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29056419") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "pentostatin") AnnotationAssertion( "CHEBI:229687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentostatin(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium atom) AnnotationAssertion( "0") AnnotationAssertion( "Ca") AnnotationAssertion( "InChI=1S/Ca") AnnotationAssertion( "OYPRJOBELJOOCE-UHFFFAOYSA-N") AnnotationAssertion( "40.07800") AnnotationAssertion( "39.96259") AnnotationAssertion( "[Ca]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-70-2") AnnotationAssertion( "DrugBank:DB01373") AnnotationAssertion( "KEGG:C00076") AnnotationAssertion( "WebElements:Ca") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "20Ca") AnnotationAssertion(Annotation( "IUPAC") "Ca") AnnotationAssertion(Annotation( "UniProt") "Ca") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium") AnnotationAssertion(Annotation( "ChEBI") "Kalzium") AnnotationAssertion(Annotation( "ChEBI") "calcio") AnnotationAssertion(Annotation( "ChEBI") "calcium") AnnotationAssertion( "CHEBI:22984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "calcium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium compounds") AnnotationAssertion(Annotation( "ChEBI") "calcium molecular entities") AnnotationAssertion( "CHEBI:22985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium ionophore) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium ionophores") AnnotationAssertion( "CHEBI:22986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium ionophore") SubClassOf( ) # Class: (caprolactams) AnnotationAssertion( "A lactam in which the amide bond is contained within a seven-membered ring, which includes the amide nitrogen and the carbonyl carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caprolactams") SubClassOf( ) # Class: (carbamate ester) AnnotationAssertion( "Any ester of carbamic acid or its N-substituted derivatives.") AnnotationAssertion( "Wikipedia:Carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbamate esters") AnnotationAssertion(Annotation( "ChEBI") "carbamates") AnnotationAssertion( "CHEBI:23003") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbamoyl group) AnnotationAssertion( "The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CH2NO") AnnotationAssertion( "44.03272") AnnotationAssertion( "44.01364") AnnotationAssertion( "*C(N)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24168430") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamoyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "-C(O)NH2") AnnotationAssertion(Annotation( "IUPAC") "-CONH2") AnnotationAssertion(Annotation( "IUPAC") "aminocarbonyl") AnnotationAssertion(Annotation( "ChEBI") "carbamyl") AnnotationAssertion(Annotation( "ChEBI") "carbamyl group") AnnotationAssertion(Annotation( "IUPAC") "carboxamide") AnnotationAssertion( "CHEBI:23004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamoyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate-containing antibiotic) AnnotationAssertion( "Any carbohydrate derivative that exhibits antibiotic activity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate-containing antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbon oxides") AnnotationAssertion(Annotation( "ChEBI") "oxides of carbon") AnnotationAssertion( "CHEBI:23014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon oxide") SubClassOf( ) SubClassOf( ) # Class: (carbonates) AnnotationAssertion( "Organooxygen compounds that are salts or esters of carbonic acid, H2CO3.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonates") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 4.2.1.1 (carbonic anhydrase) inhibitor) AnnotationAssertion( "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the action of carbonic anhydrase (EC 4.2.1.1). Such compounds reduce the secretion of H(+) ions by the proximal kidney tubule.") AnnotationAssertion( "Wikipedia:Carbonic_anhydrase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.1 (carbonic anhydrase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "anhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "anhydrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonate anhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonate anhydrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonate dehydratase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonate dehydratase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonate hydro-lyase (carbon-dioxide-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonate hydro-lyase (carbon-dioxide-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonate hydro-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonate hydro-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonic acid anhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonic acid anhydrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase (EC 4.2.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase (EC 4.2.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonic anhydrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxyanhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxyanhydrase inhibitors") AnnotationAssertion( "CHEBI:23018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.2.1.1 (carbonic anhydrase) inhibitor") SubClassOf( ) # Class: (carbonyl group) AnnotationAssertion( "0") AnnotationAssertion( "CO") AnnotationAssertion( "28.01010") AnnotationAssertion( "27.99491") AnnotationAssertion( "O=C(*)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbonyl") AnnotationAssertion(Annotation( "ChEBI") "carbonyl group") AnnotationAssertion(Annotation( "UniProt") "carbonyl group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") ">C=O") AnnotationAssertion( "CHEBI:23019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonyl group") SubClassOf( ) # Class: (carotene) AnnotationAssertion( "Hydrocarbon carotenoids.") AnnotationAssertion(Annotation( "ChEBI") "carotene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carotenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carotenes") AnnotationAssertion( "CHEBI:23042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotene") SubClassOf( ) # Class: (carotenoid) AnnotationAssertion( "One of a class of tetraterpenoids (C40), formally derived from the acyclic parent, psi,psi-carotene by hydrogenation, dehydrogenation, cyclization, oxidation, or combination of these processes. This class includes carotenes, xanthophylls and certain compounds that arise from rearrangement of the skeleton of psi,psi-carotene or by loss of part of this structure. Retinoids are excluded.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36-88-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carotenoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "carotenes and carotenoids") AnnotationAssertion(Annotation( "ChEBI") "carotenoids") AnnotationAssertion( "CHEBI:23044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carotenol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carotenols") AnnotationAssertion(Annotation( "ChEBI") "hydroxycarotenoids") AnnotationAssertion( "CHEBI:23045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenol") SubClassOf( ) # Class: (catechin) AnnotationAssertion( "Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14O6") AnnotationAssertion( "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2") AnnotationAssertion( "PFTAWBLQPZVEMU-UHFFFAOYSA-N") AnnotationAssertion( "290.269") AnnotationAssertion( "290.07904") AnnotationAssertion( "C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O") AnnotationAssertion( "KEGG:C17590") AnnotationAssertion( "LINCS:LSM-1682") AnnotationAssertion(Annotation( "ChEBI") "catechin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+/-)-Catechin") AnnotationAssertion(Annotation( "ChEBI") "catechins") AnnotationAssertion( "CHEBI:23053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catechin") SubClassOf( ) # Class: (cephalosporin) AnnotationAssertion( "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5NO3SR2") AnnotationAssertion( "183.18500") AnnotationAssertion( "182.99901") AnnotationAssertion( "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O") AnnotationAssertion( "CHEBI:3538") AnnotationAssertion( "KEGG:C00875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10069359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11936371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3320614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6762896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8426246") AnnotationAssertion( "Wikipedia:Cephalosporin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cephalosporin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cephalosphorin") AnnotationAssertion(Annotation( "ChEBI") "cephalosphorins") AnnotationAssertion(Annotation( "ChEBI") "cephalosporins") AnnotationAssertion( "CHEBI:23066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephalosporin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cerebroside) AnnotationAssertion( "Any member of a group of glycosphingolipids, also known as monoglycosylceramides, which are important components in animal muscle and nerve cell membranes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cerebrosides") AnnotationAssertion(Annotation( "ChEBI") "monoglycosylceramide") AnnotationAssertion(Annotation( "ChEBI") "monoglycosylceramides") AnnotationAssertion( "CHEBI:23079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cerebroside") SubClassOf( ) SubClassOf( ) # Class: (chelate-forming peptide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chelate-forming peptide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chemosterilant) AnnotationAssertion( "A substance intended to sterilize any organism.") AnnotationAssertion( "Wikipedia:Chemosterilant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chemosterilants") AnnotationAssertion( "CHEBI:23092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chemosterilant") SubClassOf( ) # Class: (chitin synthesis inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23100") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chitin synthesis inhibitor") SubClassOf( ) # Class: (chlorate salt) AnnotationAssertion( "Any salt that has chlorate, [ClO3](-), as the anionic component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorate salts") AnnotationAssertion( "CHEBI:23109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorate salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloride salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chloride salts") AnnotationAssertion(Annotation( "ChEBI") "chlorides") AnnotationAssertion( "CHEBI:23114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloride salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorohydrocarbon) AnnotationAssertion( "A compound derived from a hydrocarbon by replacing at least one hydrogen atom with a chlorine atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorinated hydrocarbons") AnnotationAssertion(Annotation( "ChEBI") "chlorohydrocarbons") AnnotationAssertion( "CHEBI:23115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorohydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (chlorine atom) AnnotationAssertion( "0") AnnotationAssertion( "Cl") AnnotationAssertion( "InChI=1S/Cl") AnnotationAssertion( "ZAMOUSCENKQFHK-UHFFFAOYSA-N") AnnotationAssertion( "35.45270") AnnotationAssertion( "34.96885") AnnotationAssertion( "[Cl]") AnnotationAssertion( "WebElements:Cl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "17Cl") AnnotationAssertion(Annotation( "ChEBI") "Chlor") AnnotationAssertion(Annotation( "IUPAC") "Cl") AnnotationAssertion(Annotation( "ChEBI") "chlore") AnnotationAssertion(Annotation( "ChEBI") "chlorine") AnnotationAssertion(Annotation( "ChEBI") "chlorum") AnnotationAssertion(Annotation( "ChEBI") "cloro") AnnotationAssertion( "CHEBI:23116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorine molecular entity) AnnotationAssertion( "A halogen molecular entity containing one or more atoms of chlorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorite salt) AnnotationAssertion( "Any salt that has chlorite, [ClO2](-), as the anionic component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorite salts") AnnotationAssertion( "CHEBI:23118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorite salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroacetate) AnnotationAssertion( "A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2ClO2") AnnotationAssertion( "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1") AnnotationAssertion( "FOCAUTSVDIKZOP-UHFFFAOYSA-M") AnnotationAssertion( "93.48900") AnnotationAssertion( "92.97488") AnnotationAssertion( "[O-]C(=O)CCl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14526-03-5") AnnotationAssertion( "MetaCyc:CHLOROACETIC-ACID") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1903575") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0007") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloroacetate") AnnotationAssertion(Annotation( "UniProt") "chloroacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chloroacetic acid ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "chloroacetate anion") AnnotationAssertion(Annotation( "ChEBI") "chloroacetate(1-)") AnnotationAssertion(Annotation( "ChEBI") "mono-chloroacetate") AnnotationAssertion(Annotation( "ChEBI") "monochloroacetate anion") AnnotationAssertion(Annotation( "ChEBI") "monochloroacetic acid anion") AnnotationAssertion( "CHEBI:23123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroacetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroalkane) AnnotationAssertion( "Any haloalkane that consists of an alkane substituted by at least one chloro group.") AnnotationAssertion(Annotation( "ChEBI") "chloroalkane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl chloride") AnnotationAssertion(Annotation( "ChEBI") "alkyl chlorides") AnnotationAssertion(Annotation( "ChEBI") "chloroalkanes") AnnotationAssertion( "CHEBI:23128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroalkane") SubClassOf( ) SubClassOf( ) # Class: (chloroaniline) AnnotationAssertion( "Any substituted aniline carrying at least one chloro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroaniline") SubClassOf( ) SubClassOf( ) # Class: (chlorobenzenes) AnnotationAssertion( "Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorobenzenes") SubClassOf( ) SubClassOf( ) # Class: (chlorobenzoate) AnnotationAssertion( "Any member of the class of benzoates in which the benzene ring is substituted by at least one chloro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorobenzoates") AnnotationAssertion( "CHEBI:23133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorobenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorobenzoic acid) AnnotationAssertion( "Any member of the class of benzoic acids in which the benzene ring is substituted by at least one chloro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorobenzoic acids") AnnotationAssertion( "CHEBI:23134") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorobenzoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorobenzophenone) AnnotationAssertion( "A member of the class of benzophenones that is any substituted benzophenone in which at least one of the substituents is a chlorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorobenzophenones") AnnotationAssertion( "CHEBI:23135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorobenzophenone") SubClassOf( ) SubClassOf( ) # Class: (chloromethanes) AnnotationAssertion( "A halomethane that is methane in which one or more hydrogens has been replaced by chlorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23148") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloromethanes") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (chlorophenol) AnnotationAssertion( "A halophenol that is any phenol containing one or more covalently bonded chlorine atoms.") AnnotationAssertion( "Wikipedia:Chlorophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorophenols") AnnotationAssertion( "CHEBI:23150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorophenol") SubClassOf( ) SubClassOf( ) # Class: (choline ester) AnnotationAssertion( "CHEBI:3666") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "choline esters") AnnotationAssertion( "CHEBI:23213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "choline ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholines) AnnotationAssertion( "A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholines") SubClassOf( ) # Class: (chromanol) AnnotationAssertion( "Any member of the class of chromanes that is chromane substituted by one or more hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromanol") SubClassOf( ) SubClassOf( ) # Class: (chromanes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromanes") SubClassOf( ) # Class: (chromenes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromenes") SubClassOf( ) # Class: (chromium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "chromium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium compounds") AnnotationAssertion(Annotation( "ChEBI") "chromium molecular entities") AnnotationAssertion( "CHEBI:23237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromones) AnnotationAssertion( "A chromenone that consists of a 1,4-benzopyrone skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-benzopyrones") AnnotationAssertion( "CHEBI:23238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromones") SubClassOf( ) # Class: (chromopeptide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23239") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromopeptide") SubClassOf( ) # Class: (chromophore) AnnotationAssertion( "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized.") AnnotationAssertion( "Wikipedia:Chromophore") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromophore") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromophores") AnnotationAssertion( "CHEBI:23240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromophore") SubClassOf( ) # Class: (cineole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cineoles") AnnotationAssertion( "CHEBI:23243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cineole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cinnamaldehydes) AnnotationAssertion( "An enal based on a cinnamaldehyde skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnamaldehydes") SubClassOf( ) # Class: (cinnamamides) AnnotationAssertion( "An enamide which is cinnamamide or a derivative of cinnamamide obtained by replacement of one or more of its hydrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnamamides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cinnamic acids) AnnotationAssertion( "Any alpha,beta-unsaturated monocarboxylic acid based on the cinnamic acid skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnamic acids") SubClassOf( ) SubClassOf( ) # Class: (citral) AnnotationAssertion( "An enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O") AnnotationAssertion( "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3") AnnotationAssertion( "WTEVQBCEXWBHNA-UHFFFAOYSA-N") AnnotationAssertion( "152.237") AnnotationAssertion( "152.12012") AnnotationAssertion( "C(=C(CCC=C(C)C)C)C=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1721871") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5392-40-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20303242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21174108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21209212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21316719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21366054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21510187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21517071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21525620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21596542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21713095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21782918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21826789") AnnotationAssertion( "Patent:US2661368") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:970018") AnnotationAssertion( "Wikipedia:Citral") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethylocta-2,6-dienal") AnnotationAssertion(Annotation( "UniProt") "citral") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,7-dimethyl-2,6-octadienal") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis,trans-Citral") AnnotationAssertion( "CHEBI:23316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citral") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrullines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrullines") SubClassOf( ) # Class: (cob(III)alamins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cob(III)alamins") SubClassOf( ) # Class: (cobalamins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalamins") SubClassOf( ) SubClassOf( ) # Class: (cobamides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobamides") SubClassOf( ) # Class: (coenzyme) AnnotationAssertion( "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "coenzyme") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "coenzymes") AnnotationAssertion( "CHEBI:23354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coenzyme") SubClassOf( ) # Class: (cofactor) AnnotationAssertion( "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).") AnnotationAssertion( "Wikipedia:Cofactor_(biochemistry)") AnnotationAssertion(Annotation( "IUPAC") "cofactor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cofactors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cofactor") SubClassOf( ) # Class: (colchicine) AnnotationAssertion( "An alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25NO6") AnnotationAssertion( "InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)") AnnotationAssertion( "IAKHMKGGTNLKSZ-UHFFFAOYSA-N") AnnotationAssertion( "399.43704") AnnotationAssertion( "399.16819") AnnotationAssertion( "COc1cc2CCC(NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2228812") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54192-66-4") AnnotationAssertion( "DrugBank:DB01394") AnnotationAssertion( "HMDB:HMDB0015466") AnnotationAssertion( "LINCS:LSM-6449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10680067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24074178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7200520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9819133") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2228812") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colchicine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (compatible osmolytes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "compatible osmolytes") SubClassOf( ) # Class: (molecular entity) AnnotationAssertion( "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "entidad molecular") AnnotationAssertion(Annotation( "IUPAC") "entidades moleculares") AnnotationAssertion(Annotation( "IUPAC") "entite moleculaire") AnnotationAssertion(Annotation( "IUPAC") "molecular entities") AnnotationAssertion(Annotation( "ChEBI") "molekulare Entitaet") AnnotationAssertion( "CHEBI:23367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molecular entity") SubClassOf( ) # Class: (copper molecular entity) AnnotationAssertion(Annotation( "ChEBI") "copper molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "copper compounds") AnnotationAssertion(Annotation( "ChEBI") "copper molecular entities") AnnotationAssertion( "CHEBI:23377") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper cation) AnnotationAssertion( "Cu") AnnotationAssertion( "63.546") AnnotationAssertion( "62.92960") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "Cu cation") AnnotationAssertion(Annotation( "ChEBI") "copper cations") AnnotationAssertion( "CHEBI:23378") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalt-corrinoid hexaamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt-corrinoid hexaamide") SubClassOf( ) # Class: (coumarins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coumarins") SubClassOf( ) SubClassOf( ) # Class: (copper(II) sulfate) AnnotationAssertion( "A metal sulfate compound having copper(2+) as the metal ion.") AnnotationAssertion( "0") AnnotationAssertion( "CuO4S") AnnotationAssertion( "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "ARUVKPQLZAKDPS-UHFFFAOYSA-L") AnnotationAssertion( "159.60960") AnnotationAssertion( "158.88133") AnnotationAssertion( "[Cu++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-98-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7758-98-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:8294") AnnotationAssertion( "KEGG:C18713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10469300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566016") AnnotationAssertion( "PPDB:178") AnnotationAssertion( "Wikipedia:Copper(II)_sulfate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Copper(II) sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(2+) sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(II) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CuSO4") AnnotationAssertion(Annotation( "ChemIDplus") "Cupric sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "copper sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "cupric sulfate anhydrous") AnnotationAssertion( "CHEBI:23414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper(II) sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanides) AnnotationAssertion( "Salts and C-organyl derivatives of hydrogen cyanide, HC#N.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyanides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanopyridine) AnnotationAssertion( "Any pyridine carrying at least one cyano substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C6H4N2") AnnotationAssertion( "104.110") AnnotationAssertion( "104.03745") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyanopyridines") AnnotationAssertion( "CHEBI:23438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanopyridine") SubClassOf( ) SubClassOf( ) # Class: (cyclic amide) AnnotationAssertion( "CHEBI:3990") AnnotationAssertion(Annotation( "ChEBI") "cyclic amide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic amides") AnnotationAssertion( "CHEBI:23443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic amide") SubClassOf( ) # Class: (cyclic hydroxamic acid) AnnotationAssertion( "A lactam having a hydroxy substituent on the amide nitrogen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxylactam") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxylactams") AnnotationAssertion(Annotation( "ChEBI") "cyclic hydroxamic acids") AnnotationAssertion( "CHEBI:23445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic hydroxamic acid") SubClassOf( ) SubClassOf( ) # Class: (cyclic monoterpene ketone) AnnotationAssertion( "A cyclic terpene ketone in which the terpene specified is monoterpene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic monoterpene ketones") AnnotationAssertion( "CHEBI:23446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic monoterpene ketone") SubClassOf( ) SubClassOf( ) # Class: (cyclic oligosaccharide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic oligosaccharides") AnnotationAssertion( "CHEBI:23448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic oligosaccharide") SubClassOf( ) # Class: (cyclic peptide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Cyclopeptid") AnnotationAssertion(Annotation( "ChEBI") "Zyklopeptid") AnnotationAssertion(Annotation( "ChEBI") "cyclic peptides") AnnotationAssertion(Annotation( "IUPAC") "peptide cyclique") AnnotationAssertion(Annotation( "IUPAC") "peptido ciclico") AnnotationAssertion( "CHEBI:23449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic peptide") SubClassOf( ) # Class: (cyclitol phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclitol phosphates") AnnotationAssertion( "CHEBI:23450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclitol phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (cyclitol) AnnotationAssertion( "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclitols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclitol") SubClassOf( ) # Class: (cycloalkane) AnnotationAssertion( "Saturated monocyclic hydrocarbons (with or without side chains).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkanes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Zyklan") AnnotationAssertion(Annotation( "ChEBI") "Zykloalkan") AnnotationAssertion(Annotation( "ChEBI") "Zykloparaffin") AnnotationAssertion(Annotation( "ChEBI") "cyclane") AnnotationAssertion(Annotation( "ChEBI") "cycloalkanes") AnnotationAssertion(Annotation( "ChEBI") "cycloparaffin") AnnotationAssertion( "CHEBI:23453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycloalkane") SubClassOf( ) SubClassOf( ) # Class: (cyclodextrin) AnnotationAssertion( "A macrocycle composed of five or more D-glucopyranose units bonded via (1->4)-linkages.") AnnotationAssertion( "Wikipedia:Cyclodextrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclodextrins") AnnotationAssertion( "CHEBI:23456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclodextrin") SubClassOf( ) SubClassOf( ) # Class: (cyclodiene organochlorine insecticide) AnnotationAssertion( "A sub-category of organochlorine insecticides, the members of which are all derived from hexachlorocyclopentadiene. They possess a structure based on two 3-dimensional carbon ring units, one of which is heavily chlorinated.") AnnotationAssertion(Annotation( "ChEBI") "cyclodiene organochlorine insecticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclodiene organochlorine insecticide") SubClassOf( ) # Class: (cyclohexanols) AnnotationAssertion( "An alcohol in which one or more hydroxy groups are attached to a cyclohexane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexanols") SubClassOf( ) # Class: (cyclohexanones) AnnotationAssertion( "Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexanones") SubClassOf( ) # Class: (cyclohexenecarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclohexenecarboxylic acids") AnnotationAssertion( "CHEBI:23483") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexenecarboxylic acid") SubClassOf( ) # Class: (cyclopentanes) AnnotationAssertion( "Cyclopentane and its derivatives formed by substitution.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentanes") SubClassOf( ) # Class: (cyclopentanols) AnnotationAssertion( "An alcohol in which one or more hydroxy groups are attached to a cyclopentane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentanols") SubClassOf( ) SubClassOf( ) # Class: (cyclopropanecarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)") AnnotationAssertion( "YMGUBTXCNDTFJI-UHFFFAOYSA-N") AnnotationAssertion( "86.08924") AnnotationAssertion( "86.03678") AnnotationAssertion( "OC(=O)C1CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969839") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1759-53-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1759-53-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1759-53-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2246") AnnotationAssertion( "KEGG:C16267") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "carboxycyclopropane") AnnotationAssertion(Annotation( "ChemIDplus") "cyclopropylcarboxylic acid") AnnotationAssertion( "CHEBI:23500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopropanecarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-amino-1,2-oxazolidin-3-one) AnnotationAssertion( "A member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6N2O2") AnnotationAssertion( "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)") AnnotationAssertion( "DYDCUQKUCUHJBH-UHFFFAOYSA-N") AnnotationAssertion( "102.09190") AnnotationAssertion( "102.04293") AnnotationAssertion( "NC1CONC1=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-39-3") AnnotationAssertion( "KEGG:C06682") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-1,2-oxazolidin-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cycloserine") AnnotationAssertion( "CHEBI:23503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-amino-1,2-oxazolidin-3-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (cysteine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues.") AnnotationAssertion( "CHEBI:25309") AnnotationAssertion(Annotation( "ChEBI") "cysteine derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cysteine derivatives") AnnotationAssertion( "CHEBI:23509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cytidine 5'-phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-phosphates") AnnotationAssertion( "CHEBI:23521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytidine 5'-phosphate") SubClassOf( ) # Class: (cytidine phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cytidine phosphates") AnnotationAssertion( "CHEBI:23523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytidine phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cytidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytidines") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cytokinin) AnnotationAssertion( "A phytohormone that promote cell division, or cytokinesis, in plant roots and shoots.") AnnotationAssertion( "Wikipedia:Cytokinin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytokinin") SubClassOf( ) # Class: (deoxycholate) AnnotationAssertion( "-1") AnnotationAssertion( "C24H39O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1") AnnotationAssertion( "KXGVEGMKQFWNSR-LLQZFEROSA-M") AnnotationAssertion( "391.56406") AnnotationAssertion( "391.28538") AnnotationAssertion( "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3629953") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1774558") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate") AnnotationAssertion(Annotation( "UniProt") "deoxycholate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3alpha,12alpha-dihydroxy-5beta-cholanate") AnnotationAssertion(Annotation( "ChEBI") "Desoxycholat") AnnotationAssertion( "CHEBI:23614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deoxycholate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deoxyribonucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleosides") AnnotationAssertion( "CHEBI:23636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deoxyribonucleoside") SubClassOf( ) # Class: (depsipeptide) AnnotationAssertion( "A natural or synthetic compound having a sequence of amino and hydroxy carboxylic acid residues (usually alpha-amino and alpha-hydroxy acids), commonly but not necessarily regularly alternating.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "depsipeptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Depsipeptid") AnnotationAssertion( "CHEBI:23643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "depsipeptide") SubClassOf( ) # Class: (dialkylarylamine) AnnotationAssertion( "CHEBI:4487") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialkylarylamine") SubClassOf( ) # Class: (diamine) AnnotationAssertion( "Any polyamine that contains two amino groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diamine") SubClassOf( ) # Class: (diazole) AnnotationAssertion( "An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diazoles") AnnotationAssertion( "CHEBI:23677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazole") SubClassOf( ) # Class: (dicarboxylic acid amide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid amides") AnnotationAssertion( "CHEBI:23690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid amide") SubClassOf( ) # Class: (dichloroaniline) AnnotationAssertion( "0") AnnotationAssertion( "C6H5Cl2N") AnnotationAssertion( "162.017") AnnotationAssertion( "160.97990") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27134-27-6") AnnotationAssertion( "Wikipedia:Dichloroaniline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dichloroaniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dichloranilin") AnnotationAssertion(Annotation( "ChemIDplus") "dichloroanilines") AnnotationAssertion( "CHEBI:23696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dichloroaniline") SubClassOf( ) SubClassOf( ) # Class: (dichlorobenzene) AnnotationAssertion( "Any member of the class of chlorobenzenes carrying two chloro groups at unspecified positions.") AnnotationAssertion(Annotation( "ChEBI") "dichlorobenzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dichlorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dichlorbenzol") AnnotationAssertion(Annotation( "ChEBI") "dichlorobenzenes") AnnotationAssertion( "CHEBI:23697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dichlorobenzene") SubClassOf( ) # Class: (acarbose) AnnotationAssertion( "A tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose.") AnnotationAssertion( "0") AnnotationAssertion( "C25H43NO18") AnnotationAssertion( "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1") AnnotationAssertion( "XUFXOAAUWZOOIT-UGEKTDRHSA-N") AnnotationAssertion( "645.60480") AnnotationAssertion( "645.24801") AnnotationAssertion( "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:40513") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56180-94-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56180-94-0") AnnotationAssertion( "Chemspider:38116") AnnotationAssertion( "DrugBank:DB00284") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:39") AnnotationAssertion( "HMDB:HMDB0014429") AnnotationAssertion( "KEGG:C06802") AnnotationAssertion( "KEGG:D00216") AnnotationAssertion( "KNApSAcK:C00016021") AnnotationAssertion( "LINCS:LSM-4345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11937512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18248270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24245565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25044702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8893066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9805641") AnnotationAssertion( "Patent:DE2347782") AnnotationAssertion( "Patent:US4062950") AnnotationAssertion( "Wikipedia:Acarbose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Glucobay") AnnotationAssertion(Annotation( "ChemIDplus") "Precose") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Precose") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acarbosa") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acarbose") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acarbosum") AnnotationAssertion( "CHEBI:2376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acarbose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrroline) AnnotationAssertion( "Any organic heteromonocyclic compound with a structure based on a dihydropyrrole.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7N") AnnotationAssertion( "69.105") AnnotationAssertion( "69.05785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28350-87-0") AnnotationAssertion( "Wikipedia:Pyrroline") AnnotationAssertion(Annotation( "ChemIDplus") "pyrroline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "dihydropyrrole") AnnotationAssertion(Annotation( "ChEBI") "pyrrolines") AnnotationAssertion( "CHEBI:23763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrroline") SubClassOf( ) SubClassOf( ) # Class: (quinolone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinolones") AnnotationAssertion( "CHEBI:23765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolone") SubClassOf( ) # Class: (dihydroxy-5beta-cholanic acid) AnnotationAssertion( "A hydroxy-5beta-cholanic acid carrying two hydroxy groups at unspecified positions.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O4") AnnotationAssertion( "392.573") AnnotationAssertion( "392.29266") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxy-5beta-cholanic acids") AnnotationAssertion( "CHEBI:23775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxy-5beta-cholanic acid") SubClassOf( ) SubClassOf( ) # Class: (naphthalenediols) AnnotationAssertion( "Any hydroxynaphthalene derivative that has two hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxynaphthalenes") AnnotationAssertion( "CHEBI:23783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenediols") SubClassOf( ) # Class: (acebutolol) AnnotationAssertion( "An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O4") AnnotationAssertion( "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)") AnnotationAssertion( "GOEMGAFJFRBGGG-UHFFFAOYSA-N") AnnotationAssertion( "336.42600") AnnotationAssertion( "336.20491") AnnotationAssertion( "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2162244") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37517-30-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:37517-30-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:37517-30-9") AnnotationAssertion( "DrugBank:DB01193") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:40") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2179873") AnnotationAssertion( "KEGG:C06803") AnnotationAssertion( "KEGG:D02338") AnnotationAssertion( "LINCS:LSM-4384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1378852") AnnotationAssertion( "Patent:US3857952") AnnotationAssertion( "Patent:ZA6808345") AnnotationAssertion( "Wikipedia:Acebutolol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acebutolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-acebutolol") AnnotationAssertion(Annotation( "ChemIDplus") "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide") AnnotationAssertion(Annotation( "ChemIDplus") "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acebutolol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acebutololum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetobutolol") AnnotationAssertion( "CHEBI:2379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acebutolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:237958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethylxanthine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dimethylxanthines") AnnotationAssertion( "CHEBI:23818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethylxanthine") SubClassOf( ) # Class: (diol) AnnotationAssertion( "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols.") AnnotationAssertion( "Wikipedia:Diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diol") SubClassOf( ) # Class: (diterpenoid) AnnotationAssertion( "Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMPR0104") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diterpenoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "C20 isoprenoids") AnnotationAssertion(Annotation( "ChEBI") "diterpenoides") AnnotationAssertion( "CHEBI:23849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dithiol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dithiols") AnnotationAssertion( "CHEBI:23853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithiol") SubClassOf( ) # Class: (dodecanol) AnnotationAssertion( "A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twelve carbon atoms.") AnnotationAssertion(Annotation( "ChEBI") "CAS:27342-88-7") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dodecanols") AnnotationAssertion(Annotation( "ChEBI") "hydroxydodecane") AnnotationAssertion(Annotation( "ChEBI") "hydroxydodecanes") AnnotationAssertion( "CHEBI:23866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecyl sulfate) AnnotationAssertion( "-1") AnnotationAssertion( "C12H25O4S") AnnotationAssertion( "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1") AnnotationAssertion( "MOTZDAYCYVMXPC-UHFFFAOYSA-M") AnnotationAssertion( "265.39050") AnnotationAssertion( "265.14790") AnnotationAssertion( "CCCCCCCCCCCCOS([O-])(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1820003") AnnotationAssertion( "DrugBank:DB03967") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:336103") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0563") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecyl sulfate") AnnotationAssertion(Annotation( "UniProt") "dodecyl sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecyl sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (drug) AnnotationAssertion( "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "drugs") AnnotationAssertion(Annotation( "ChEBI") "medicine") AnnotationAssertion( "CHEBI:23888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drug") SubClassOf( ) # Class: (icosanoid) AnnotationAssertion( "Any member of the group of signalling molecules arising from oxidation of the three C20 essential fatty acids (EFAs) icosapentaenoic acid (EPA), arachidonic acid (AA) and dihomo-gamma-linolenic acid (DGLA).") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA03") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12697726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16107763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19160658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2657063") AnnotationAssertion( "Wikipedia:Eicosanoid") AnnotationAssertion(Annotation( "LIPID_MAPS") "icosanoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eicosanoid") AnnotationAssertion(Annotation( "ChEBI") "eicosanoids") AnnotationAssertion(Annotation( "ChEBI") "icosanoids") AnnotationAssertion( "CHEBI:23899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosanoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoatomic anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic anions") AnnotationAssertion( "CHEBI:23905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic anion") SubClassOf( ) SubClassOf( ) # Class: (monoatomic cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic cations") AnnotationAssertion( "CHEBI:23906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic cation") SubClassOf( ) SubClassOf( ) # Class: (enzyme inhibitor) AnnotationAssertion( "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "enzyme inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibidor enzimatico") AnnotationAssertion(Annotation( "ChEBI") "inhibidores enzimaticos") AnnotationAssertion(Annotation( "ChEBI") "inhibiteur enzymatique") AnnotationAssertion(Annotation( "ChEBI") "inhibiteurs enzymatiques") AnnotationAssertion( "CHEBI:23924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enzyme inhibitor") SubClassOf( ) SubClassOf( ) # Class: (ergot alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ergot alkaloids") AnnotationAssertion( "CHEBI:23943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergot alkaloid") SubClassOf( ) # Class: (erythromycins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycins") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythronolide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythronolide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estradiol) AnnotationAssertion( "A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24O2") AnnotationAssertion( "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1") AnnotationAssertion( "VOXZDWNPVJITMN-WKUFJEKOSA-N") AnnotationAssertion( "272.38196") AnnotationAssertion( "272.17763") AnnotationAssertion( "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21") AnnotationAssertion( "CHEBI:42364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10696569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084694") AnnotationAssertion( "Wikipedia:Estradiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "estra-1,3,5(10)-triene-3,17-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oestradiol") AnnotationAssertion( "CHEBI:23965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estradiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estrane) AnnotationAssertion( "0") AnnotationAssertion( "C18H30") AnnotationAssertion( "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1") AnnotationAssertion( "GRXPVLPQNMUNNX-MHJRRCNVSA-N") AnnotationAssertion( "246.43080") AnnotationAssertion( "246.23475") AnnotationAssertion( "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3125721") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010000") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "estrane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Oestran") AnnotationAssertion(Annotation( "JCBN") "oestrane") AnnotationAssertion( "CHEBI:23966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrane") SubClassOf( ) # Class: (ethanediol) AnnotationAssertion( "Any diol that is ethane or substituted ethane carrying two hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethanediols") AnnotationAssertion( "CHEBI:23976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanediol") SubClassOf( ) # Class: (ethanolamines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethanolamine") AnnotationAssertion( "CHEBI:23981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanolamines") SubClassOf( ) # Class: (ethanols) AnnotationAssertion( "Any primary alcohol based on an ethanol skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:23982") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanols") SubClassOf( ) # Class: (ethyl ester) AnnotationAssertion( "Any carboxylic ester resulting from the formal condensation of the carboxy group of a carboxylic acid with ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02895") AnnotationAssertion( "CCOC([*])=O") AnnotationAssertion( "CHEBI:85056") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid ethyl esters") AnnotationAssertion(Annotation( "ChEBI") "ethyl carboxylate") AnnotationAssertion(Annotation( "ChEBI") "ethyl carboxylates") AnnotationAssertion(Annotation( "ChEBI") "ethyl esters") AnnotationAssertion( "CHEBI:23990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetophenazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C23H29N3O2S") AnnotationAssertion( "InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3") AnnotationAssertion( "WNTYBHLDCKXEOT-UHFFFAOYSA-N") AnnotationAssertion( "411.56138") AnnotationAssertion( "411.19805") AnnotationAssertion( "CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:57631") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2751-68-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2751-68-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2751-68-0") AnnotationAssertion( "DrugBank:DB01063") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:59") AnnotationAssertion( "HMDB:HMDB0015196") AnnotationAssertion( "KEGG:C06807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13904111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13986480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14020672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14211419") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:57631") AnnotationAssertion( "Wikipedia:Acetophenazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetophenazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:2401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetophenazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bromfenac) AnnotationAssertion( "Amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12BrNO3") AnnotationAssertion( "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)") AnnotationAssertion( "ZBPLOVFIXSTCRZ-UHFFFAOYSA-N") AnnotationAssertion( "334.16500") AnnotationAssertion( "333.00006") AnnotationAssertion( "Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8335547") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91714-94-2") AnnotationAssertion( "DrugBank:DB00963") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:401") AnnotationAssertion( "KEGG:D07541") AnnotationAssertion( "LINCS:LSM-5585") AnnotationAssertion( "Patent:EP221753") AnnotationAssertion( "Patent:US4683242") AnnotationAssertion( "Wikipedia:Bromfenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-amino-3-(4-bromobenzoyl)benzeneacetic acid") AnnotationAssertion(Annotation( "ChEMBL") "[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromfenac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromfenaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromfenacum") AnnotationAssertion( "CHEBI:240107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromfenac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fat-soluble vitamin (role)) AnnotationAssertion( "Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31838543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32057251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33549284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34045883") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fat-soluble vitamin") AnnotationAssertion(Annotation( "ChEBI") "fat-soluble vitamins") AnnotationAssertion(Annotation( "ChEBI") "fettloesliche Vitamine") AnnotationAssertion( "CHEBI:24020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fat-soluble vitamin (role)") SubClassOf( ) # Class: (fatty alcohol) AnnotationAssertion( "An aliphatic alcohol consisting of a chain of 3 to greater than 27 carbon atoms. Fatty alcohols may be saturated or unsaturated and may be branched or unbranched.") AnnotationAssertion( "0") AnnotationAssertion( "HOR") AnnotationAssertion( "17.007") AnnotationAssertion( "17.00274") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA05") AnnotationAssertion( "MetaCyc:Fatty-Alcohols") AnnotationAssertion( "Wikipedia:Fatty_alcohol") AnnotationAssertion(Annotation( "ChEBI") "fatty alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Fettalkohol") AnnotationAssertion(Annotation( "ChEBI") "Fettalkohole") AnnotationAssertion(Annotation( "UniProt") "a fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "alcool gras") AnnotationAssertion(Annotation( "ChEBI") "fatty alcohols") AnnotationAssertion(Annotation( "LIPID_MAPS") "fatty alcohols") AnnotationAssertion( "CHEBI:24026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol") SubClassOf( ) SubClassOf( ) # Class: (iron(3+) chelator) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(3+) chelator") SubClassOf( ) # Class: (ferulic acids) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferulic acids") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (flavin mononucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24041") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavin mononucleotide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavones) AnnotationAssertion( "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C15O2R10") AnnotationAssertion( "212.160") AnnotationAssertion( "211.98983") AnnotationAssertion( "O1C2=C(C(C(=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*") AnnotationAssertion( "MetaCyc:Flavones") AnnotationAssertion( "Wikipedia:Flavone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-aryl-1-benzopyran-4-one") AnnotationAssertion(Annotation( "ChEBI") "2-aryl-1-benzopyran-4-ones") AnnotationAssertion(Annotation( "ChEBI") "2-arylchromen-4-one") AnnotationAssertion(Annotation( "ChEBI") "2-arylchromen-4-ones") AnnotationAssertion(Annotation( "UniProt") "a flavone") AnnotationAssertion( "CHEBI:24043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavones") SubClassOf( ) SubClassOf( ) # Class: (fluorenes) AnnotationAssertion( "An ortho-fused polycyclic arene in which the skeleton is composed of two benzene rings ortho-fused to cyclopentane.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorenes") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoride salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoride salts") AnnotationAssertion(Annotation( "ChEBI") "fluorides") AnnotationAssertion( "CHEBI:24060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoride salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorine atom) AnnotationAssertion( "0") AnnotationAssertion( "F") AnnotationAssertion( "InChI=1S/F") AnnotationAssertion( "YCKRFDGAMUMZLT-UHFFFAOYSA-N") AnnotationAssertion( "18.99840") AnnotationAssertion( "18.99840") AnnotationAssertion( "[F]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-41-4") AnnotationAssertion( "WebElements:F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluorine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "9F") AnnotationAssertion(Annotation( "IUPAC") "F") AnnotationAssertion(Annotation( "ChemIDplus") "Fluor") AnnotationAssertion(Annotation( "ChEBI") "fluor") AnnotationAssertion(Annotation( "ChEBI") "fluorine") AnnotationAssertion(Annotation( "ChEBI") "fluorum") AnnotationAssertion( "CHEBI:24061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorine atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorine molecular entity) AnnotationAssertion(Annotation( "ChEBI") "fluorine molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorine compounds") AnnotationAssertion(Annotation( "ChEBI") "fluorine molecular entities") AnnotationAssertion( "CHEBI:24062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorine molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoroalkane) AnnotationAssertion( "A haloalkane that is an alkane in which at least one hydrogen atom has been replaced by a fluorine atom.") AnnotationAssertion(Annotation( "ChEBI") "fluoroalkane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoroalkanes") AnnotationAssertion( "CHEBI:24067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoroalkane") SubClassOf( ) SubClassOf( ) # Class: (fluoroamino acid) AnnotationAssertion( "An organofluorine compound that consists of an amino acid substituted by a fluoro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoroamino acids") AnnotationAssertion( "CHEBI:24068") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoroamino acid") SubClassOf( ) SubClassOf( ) # Class: (formamides) AnnotationAssertion( "Amides with the general formula R(1)R(2)NCHO (R(1) and R(2) can be H).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formamides") SubClassOf( ) # Class: (formyltetrahydrofolic acid) AnnotationAssertion( "0") AnnotationAssertion( "C20H23N7O7") AnnotationAssertion( "473.440") AnnotationAssertion( "473.16590") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24099") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formyltetrahydrofolic acid") SubClassOf( ) # Class: (fungicide) AnnotationAssertion( "A substance used to destroy fungal pests.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fungicides") AnnotationAssertion( "CHEBI:24127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fungicide") SubClassOf( ) SubClassOf( ) # Class: (furanocoumarin) AnnotationAssertion( "Any furochromene that consists of a furan ring fused with a coumarin. The fusion may occur in different ways in give several isomers.") AnnotationAssertion( "Wikipedia:Furocoumarin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "furanocoumarins") AnnotationAssertion( "CHEBI:24128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furanocoumarin") SubClassOf( ) # Class: (furans) AnnotationAssertion( "Compounds containing at least one furan ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxacyclopenta-2,4-dienes") AnnotationAssertion( "CHEBI:24129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furans") SubClassOf( ) SubClassOf( ) # Class: (galacturonan) AnnotationAssertion( "CHEBI:5260") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "galacturonans") AnnotationAssertion( "CHEBI:24174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galacturonan") SubClassOf( ) # Class: (gallotannin) AnnotationAssertion( "A class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose).") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18483-17-5") AnnotationAssertion( "KEGG:C17458") AnnotationAssertion( "Wikipedia:Gallotannin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3,6-Tri-o-galloyl-beta-D-glucose") AnnotationAssertion(Annotation( "ChEBI") "gallotannins") AnnotationAssertion( "CHEBI:24182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallotannin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,7-dimethylocta-2,6-dien-1-ol) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3") AnnotationAssertion( "GLZPCOQZEFWAFX-UHFFFAOYSA-N") AnnotationAssertion( "154.24932") AnnotationAssertion( "154.13577") AnnotationAssertion( "[H]C(CO)=C(C)CCC=C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8132082") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2352439") AnnotationAssertion( "LINCS:LSM-36962") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethylocta-2,6-dien-1-ol") AnnotationAssertion(Annotation( "UniProt") "3,7-dimethylocta-2,6-dien-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,7-dimethyl-2,6-octadien-1-ol") AnnotationAssertion( "CHEBI:24221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,7-dimethylocta-2,6-dien-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (glucocorticoid) AnnotationAssertion( "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucocorticoids") AnnotationAssertion( "CHEBI:24261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucocorticoid") SubClassOf( ) # Class: (gluconate) AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O7") AnnotationAssertion( "195.14730") AnnotationAssertion( "195.05103") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gluconate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gluconic acid) AnnotationAssertion( "0") AnnotationAssertion( "C6H11O7") AnnotationAssertion( "195.148") AnnotationAssertion( "195.05048") AnnotationAssertion( "DrugBank:DB04304") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gluconic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gluconolactone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gluconolactones") AnnotationAssertion( "CHEBI:24267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gluconolactone") SubClassOf( ) # Class: (glucooligosaccharide) AnnotationAssertion( "An oligosaccharide comprised of glucose residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucooligosaccharides") AnnotationAssertion( "CHEBI:24268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucooligosaccharide") SubClassOf( ) # Class: (glucosamines) AnnotationAssertion( "Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24271") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucosamines") SubClassOf( ) # Class: (glucoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucosides") AnnotationAssertion( "CHEBI:24278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucoside") SubClassOf( ) # Class: (glucosiduronic acid) AnnotationAssertion( "Any substance produced by linking glucuronic acid to another substance via a glycosidic bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucosiduronic acids") AnnotationAssertion(Annotation( "ChEBI") "glucuronide") AnnotationAssertion( "CHEBI:24302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucosiduronic acid") SubClassOf( ) SubClassOf( ) # Class: (glutamic acid derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamic acid residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamic acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-glutamine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-glutamine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutamine family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is L-glutamic acid or any of the essential amino acids biosynthesised from it (glutamine, proline and arginine). A closed class.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20716061") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glutamine family amino acids") AnnotationAssertion( "CHEBI:24318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamine family amino acid") SubClassOf( ) SubClassOf( ) # Class: (EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor) AnnotationAssertion( "An EC 6.3.* (C-N bond-forming ligase) inhibitor that interferes with the action of glutamate--ammonia ligase (EC 6.3.1.2).") AnnotationAssertion( "Wikipedia:Glutamine_synthetase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.2 (glutamate--ammonia ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-glutamate:ammonia ligase (ADP-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-glutamate:ammonia ligase (ADP-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-glutamine synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-glutamine synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutamate--ammonia ligase (EC 6.3.1.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutamate--ammonia ligase (EC 6.3.1.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutamate--ammonia ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutamate--ammonia ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutamine synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutamine synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutamylhydroxamic synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutamylhydroxamic synthetase inhibitors") AnnotationAssertion( "CHEBI:24319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor") SubClassOf( ) # Class: (glutarate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of glutaric acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glutarate anion") AnnotationAssertion(Annotation( "ChEBI") "glutarates") AnnotationAssertion(Annotation( "ChEBI") "glutaric acid anion") AnnotationAssertion( "CHEBI:24329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutarate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycerol ether) AnnotationAssertion( "Any ether having glyceryl as at least one of the O-substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol ether") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of glycine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycopeptide) AnnotationAssertion( "Any carbohydrate derivative that consists of glycan moieties covalently attached to the side chains of the amino acid residues that constitute the peptide.") AnnotationAssertion( "CHEBI:24395") AnnotationAssertion( "CHEBI:5478") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycopeptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycopeptide") SubClassOf( ) SubClassOf( ) # Class: (glycoside) AnnotationAssertion( "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycosides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-glycoside") AnnotationAssertion(Annotation( "ChEBI") "O-glycosides") AnnotationAssertion(Annotation( "ChEBI") "glycosides") AnnotationAssertion( "CHEBI:24400") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycoside") SubClassOf( ) # Class: (glycosphingolipid) AnnotationAssertion( "A glycosphingolipid is a glycolipid that is a carbohydrate-containing derivative of a sphingoid or ceramide. It is understood that the carbohydrate residue is attached by a glycosidic linkage to O-1 of the sphingoid.") AnnotationAssertion( "CHEBI:5498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18845618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19303901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26954668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26976737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27253729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27325407") AnnotationAssertion( "Wikipedia:Glycosphingolipid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosphingolipids") AnnotationAssertion( "CHEBI:24402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosphingolipid") SubClassOf( ) SubClassOf( ) # Class: (glycosylglucose) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosylglucoses") AnnotationAssertion( "CHEBI:24405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosylglucose") SubClassOf( ) # Class: (glycosyl glycoside) AnnotationAssertion( "Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres.") AnnotationAssertion(Annotation( "ChEBI") "glycosyl glycoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosyl glycosides") AnnotationAssertion( "CHEBI:24407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosyl glycoside") SubClassOf( ) # Class: (chemical entity) AnnotationAssertion( "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances.") AnnotationAssertion(Annotation( "UniProt") "chemical entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chemical entity") # Class: (biological role) AnnotationAssertion( "A role played by the molecular entity or part thereof within a biological context.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biological function") AnnotationAssertion( "CHEBI:24432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biological role") SubClassOf( ) # Class: (group) AnnotationAssertion( "A defined linked collection of atoms or a single atom within a molecular entity.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Gruppe") AnnotationAssertion(Annotation( "ChEBI") "Rest") AnnotationAssertion(Annotation( "IUPAC") "groupe") AnnotationAssertion(Annotation( "IUPAC") "grupo") AnnotationAssertion(Annotation( "IUPAC") "grupos") AnnotationAssertion( "CHEBI:24433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanidines) AnnotationAssertion( "Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanidines") SubClassOf( ) # Class: (haloalkane) AnnotationAssertion( "A halohydrocarbon that is an alkane in which at least one hydrogen atom has been replaced by with a halogen atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl halide") AnnotationAssertion(Annotation( "ChEBI") "alkyl halides") AnnotationAssertion(Annotation( "ChEBI") "haloalkanes") AnnotationAssertion( "CHEBI:24469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloalkane") SubClassOf( ) # Class: (haloamino acid) AnnotationAssertion( "Any non-proteinogenic amino acid carrying at least one halo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "haloamino acids") AnnotationAssertion( "CHEBI:24470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloamino acid") SubClassOf( ) # Class: (halogen molecular entity) AnnotationAssertion(Annotation( "ChEBI") "halogen molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogen compounds") AnnotationAssertion(Annotation( "ChEBI") "halogen molecular entities") AnnotationAssertion( "CHEBI:24471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halogen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (halohydrocarbon) AnnotationAssertion( "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogenated hydrocarbons") AnnotationAssertion(Annotation( "ChEBI") "halohydrocarbons") AnnotationAssertion( "CHEBI:24472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halohydrocarbon") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (halogen) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "halogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "halogens") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Halogene") AnnotationAssertion(Annotation( "ChEBI") "group 17 elements") AnnotationAssertion(Annotation( "ChEBI") "group VII elements") AnnotationAssertion(Annotation( "ChEBI") "halogene") AnnotationAssertion(Annotation( "ChEBI") "halogenes") AnnotationAssertion(Annotation( "ChEBI") "halogeno") AnnotationAssertion(Annotation( "ChEBI") "halogenos") AnnotationAssertion( "CHEBI:24473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halogen") SubClassOf( ) SubClassOf( ) # Class: (heparins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heparins") SubClassOf( ) SubClassOf( ) # Class: (herbicide) AnnotationAssertion( "A substance used to destroy plant pests.") AnnotationAssertion( "Wikipedia:Herbicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Herbizid") AnnotationAssertion(Annotation( "ChEBI") "Unkrautbekaempfungsmittel") AnnotationAssertion(Annotation( "ChEBI") "Unkrautvertilgungsmittel") AnnotationAssertion(Annotation( "ChEBI") "Wildkrautbekaempfungsmittel") AnnotationAssertion(Annotation( "ChEBI") "herbicides") AnnotationAssertion( "CHEBI:24527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "herbicide") SubClassOf( ) # Class: (acyclovir) AnnotationAssertion( "An oxopurine that is guanine substituted by a (2-hydroxyethoxy)methyl substituent at position 9. Used in the treatment of viral infections.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11N5O3") AnnotationAssertion( "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)") AnnotationAssertion( "MKUXAQIIEYXACX-UHFFFAOYSA-N") AnnotationAssertion( "225.20460") AnnotationAssertion( "225.08619") AnnotationAssertion( "Nc1nc2n(COCCO)cnc2c(=O)[nH]1") AnnotationAssertion( "CHEBI:40459") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1219402") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59277-89-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59277-89-3") AnnotationAssertion( "DrugBank:DB00787") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:85") AnnotationAssertion( "HMDB:HMDB0014925") AnnotationAssertion( "KEGG:C06810") AnnotationAssertion( "KEGG:D00222") AnnotationAssertion( "LINCS:LSM-5459") AnnotationAssertion( "PDBeChem:AC2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11687127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11994034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24346595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8308511") AnnotationAssertion( "Patent:DE2539963") AnnotationAssertion( "Patent:US4199574") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1219402") AnnotationAssertion( "Wikipedia:Acyclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-9-[(2-hydroxyethoxy)methyl]-1,9-dihydro-6H-purin-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zovir") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "aciclovir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aciclovirum") AnnotationAssertion(Annotation( "ChEBI") "acycloguanosine") AnnotationAssertion( "CHEBI:2453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclovir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heterocyclic antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterocyclic antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heterocyclic compound) AnnotationAssertion( "A cyclic compound having as ring members atoms of carbon and at least of one other element.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heterocycle") AnnotationAssertion(Annotation( "ChEBI") "organic heterocyclic compounds") AnnotationAssertion( "CHEBI:24532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterocyclic compound") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (heterodetic cyclic peptide) AnnotationAssertion( "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heterodetic cyclic peptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterodetic cyclic peptides") AnnotationAssertion(Annotation( "IUPAC") "peptide cyclique heterodetique") AnnotationAssertion(Annotation( "IUPAC") "peptido ciclico heterodetico") AnnotationAssertion( "CHEBI:24533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterodetic cyclic peptide") SubClassOf( ) # Class: (hexachlorocyclohexane) AnnotationAssertion( "0") AnnotationAssertion( "C6H6Cl6") AnnotationAssertion( "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H") AnnotationAssertion( "JLYXXMFPNIAWKQ-UHFFFAOYSA-N") AnnotationAssertion( "290.82804") AnnotationAssertion( "287.86007") AnnotationAssertion( "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1907331") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:608-73-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:608-73-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:261134") AnnotationAssertion( "KEGG:C18738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31394347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32827819") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3,4,5,6-hexachlorocyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "hexachlorocyclohexane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3,4,5,6-Hexachlorocyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "BHC") AnnotationAssertion(Annotation( "ChemIDplus") "HCH") AnnotationAssertion(Annotation( "ChEBI") "Hexachlorcyclohexan") AnnotationAssertion(Annotation( "ChEBI") "Hexachlorzyklohexan") AnnotationAssertion(Annotation( "ChemIDplus") "benzene hexachloride") AnnotationAssertion(Annotation( "ChemIDplus") "hexachlorocyclohexanes") AnnotationAssertion( "CHEBI:24536") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexachlorocyclohexane") SubClassOf( ) # Class: (hexadienoate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexadienoates") AnnotationAssertion( "CHEBI:24554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadienoate") SubClassOf( ) SubClassOf( ) # Class: (hexadienoic acid) AnnotationAssertion( "0") AnnotationAssertion( "C6H8O2") AnnotationAssertion( "112.127") AnnotationAssertion( "112.05243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadienoic acid") SubClassOf( ) SubClassOf( ) # Class: (hexamethylmelamine) AnnotationAssertion( "0") AnnotationAssertion( "C9H18N6") AnnotationAssertion( "InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3") AnnotationAssertion( "UUVWYPNAQBNQJQ-UHFFFAOYSA-N") AnnotationAssertion( "210.27966") AnnotationAssertion( "210.15929") AnnotationAssertion( "CN(C)c1nc(nc(n1)N(C)C)N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:195058") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:645-05-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:645-05-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:141") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:603940") AnnotationAssertion( "LINCS:LSM-3492") AnnotationAssertion( "Patent:DE1240870") AnnotationAssertion( "Patent:US3424752") AnnotationAssertion( "Wikipedia:Altretamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N,N',N',N'',N''-hexamethyl-1,3,5-triazine-2,4,6-triamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4,6-tris(dimethylamino)-1,3,5-triazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4,6-tris(dimethylamino)-s-triazine") AnnotationAssertion(Annotation( "ChemIDplus") "HMM") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexalen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexastat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "altretamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "altretamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "altretaminum") AnnotationAssertion( "CHEBI:24564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexamethylmelamine") SubClassOf( ) # Class: (hexenoic acid) AnnotationAssertion( "A C6, medium-chain fatty acid carrying a double bond at any position along the main chain.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10O2") AnnotationAssertion( "114.143") AnnotationAssertion( "114.06808") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexenoic acids") AnnotationAssertion( "CHEBI:24580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexenoic acid") SubClassOf( ) SubClassOf( ) # Class: (hexitol) AnnotationAssertion(Annotation( "ChEBI") "hexitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexitols") AnnotationAssertion( "CHEBI:24583") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexitol") SubClassOf( ) # Class: (hexosamine) AnnotationAssertion( "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group.") AnnotationAssertion(Annotation( "ChEBI") "hexosamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexosamines") AnnotationAssertion( "CHEBI:24586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexosamine") SubClassOf( ) # Class: (homodetic cyclic peptide) AnnotationAssertion( "A homodetic cyclic peptide is a cyclic peptide in which the ring consists solely of amino-acid residues in peptide linkages.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "homodetic cyclic peptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "homodetic cyclic peptides") AnnotationAssertion(Annotation( "IUPAC") "peptide cyclique homodetique") AnnotationAssertion(Annotation( "IUPAC") "peptido ciclico homodetico") AnnotationAssertion( "CHEBI:24613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homodetic cyclic peptide") SubClassOf( ) # Class: (hormone) AnnotationAssertion( "Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "endocrine") AnnotationAssertion(Annotation( "ChEBI") "hormones") AnnotationAssertion( "CHEBI:24621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hormone") SubClassOf( ) SubClassOf( ) # Class: (imidazolidine-2,4-dione) AnnotationAssertion( "An imidazolidinone with oxo groups at position 2 and 4.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolidine-2,4-dione") SubClassOf( ) # Class: (hydrazines) AnnotationAssertion( "Hydrazine (diazane) and its substituted derivatives.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrazines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrazines") SubClassOf( ) # Class: (hydrocarbon) AnnotationAssertion( "A compound consisting of carbon and hydrogen only.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrocarbon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrocarbons") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kohlenwasserstoff") AnnotationAssertion(Annotation( "ChEBI") "Kohlenwasserstoffe") AnnotationAssertion(Annotation( "IUPAC") "hidrocarburo") AnnotationAssertion(Annotation( "IUPAC") "hidrocarburos") AnnotationAssertion(Annotation( "IUPAC") "hydrocarbure") AnnotationAssertion( "CHEBI:24632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrocarbon") SubClassOf( ) # Class: (hydroquinones) AnnotationAssertion( "Benzenediols that have the hydroxy substituents in the 1- and 4-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C6H2O2R4") AnnotationAssertion( "106.079") AnnotationAssertion( "106.00548") AnnotationAssertion( "OC1=C(*)C(*)=C(O)C(*)=C1*") AnnotationAssertion( "CHEBI:134188") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-benzoquinols") AnnotationAssertion(Annotation( "ChEBI") "a 1,4-benzoquinol") AnnotationAssertion(Annotation( "UniProt") "a quinol") AnnotationAssertion(Annotation( "ChEBI") "benzene-1,4-diols") AnnotationAssertion( "CHEBI:24646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroquinones") SubClassOf( ) # Class: (hydroxamic acid anion) AnnotationAssertion( "An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxamate") AnnotationAssertion(Annotation( "ChEBI") "hydroxamates") AnnotationAssertion(Annotation( "ChEBI") "hydroxamic acid anions") AnnotationAssertion(Annotation( "ChEBI") "hydroxamic anion") AnnotationAssertion(Annotation( "ChEBI") "hydroxamic anions") AnnotationAssertion( "CHEBI:24648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxamic acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxamic acid) AnnotationAssertion( "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxamic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxy amide") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxy amides") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxy-amide") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxy-amides") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxyamide") AnnotationAssertion(Annotation( "ChEBI") "N-hydroxyamides") AnnotationAssertion(Annotation( "ChEBI") "hydroxamic acids") AnnotationAssertion( "CHEBI:24650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxamic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxides) AnnotationAssertion( "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-)).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxides") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy fatty acid) AnnotationAssertion( "Any fatty acid carrying one or more hydroxy substituents.") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA0105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18296335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6419288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8274032") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "hydroxy fatty acids") AnnotationAssertion( "CHEBI:24654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy-amino acid) AnnotationAssertion( "A non-proteinogenic alpha-amino acid bearing one or more hydroxy groups at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy-amino acid") SubClassOf( ) # Class: (hydroxy-5beta-cholanic acid) AnnotationAssertion( "Any member of the class of 5beta-cholanic acids carrying at least one hydroxy group at unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy-5beta-cholanic acids") AnnotationAssertion( "CHEBI:24663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy-5beta-cholanic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyacetophenone) AnnotationAssertion( "Any member of the class of acetophenones carrying at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyacetophenones") AnnotationAssertion( "CHEBI:24668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyacetophenone") SubClassOf( ) SubClassOf( ) # Class: (hydroxy carboxylic acid) AnnotationAssertion( "Any carboxylic acid with at least one hydroxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "hydroxycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "hydroxycarboxylic acids") AnnotationAssertion( "CHEBI:24669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy carboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (hydroxybenzaldehyde) AnnotationAssertion( "0") AnnotationAssertion( "C7H6O2") AnnotationAssertion( "122.122") AnnotationAssertion( "122.03678") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28777-87-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxybenzaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "formylphenol") AnnotationAssertion( "CHEBI:24673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybenzaldehyde") SubClassOf( ) SubClassOf( ) # Class: (hydroxybenzoate) AnnotationAssertion( "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzoates") AnnotationAssertion( "CHEBI:24675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybenzoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxybenzoic acid) AnnotationAssertion( "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O3") AnnotationAssertion( "138.121") AnnotationAssertion( "138.03169") AnnotationAssertion( "CHEBI:50778") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzoic acids") AnnotationAssertion( "CHEBI:24676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybenzoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxybenzyl alcohol) AnnotationAssertion( "Any member of the class of benzyl alcohols that is a benzyl alcohol substituted by at least one hydroxy group on the benzene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzyl alcohols") AnnotationAssertion( "CHEBI:24679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybenzyl alcohol") SubClassOf( ) SubClassOf( ) # Class: (secondary alpha-hydroxy ketone) AnnotationAssertion( "An alpha-hydroxy ketone in which the carbonyl group and the hydroxy group are linked by a carbon bearing one hydrogen and one organyl group. Secondary alpha-hydroxy ketones are also known as acyloins, and are formally derived from reductive coupling of two carboxylic acid groups.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2O2R2") AnnotationAssertion( "58.036") AnnotationAssertion( "58.00548") AnnotationAssertion( "C(C(=O)*)(O)([H])*") AnnotationAssertion( "Wikipedia:Acyloin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyloin") AnnotationAssertion(Annotation( "ChEBI") "acyloins") AnnotationAssertion(Annotation( "ChEBI") "secondary alpha-hydroxy ketones") AnnotationAssertion(Annotation( "ChEBI") "secondary alpha-hydroxy-ketone") AnnotationAssertion(Annotation( "ChEBI") "secondary alpha-hydroxy-ketones") AnnotationAssertion(Annotation( "ChEBI") "secondary alpha-hydroxyketone") AnnotationAssertion(Annotation( "ChEBI") "secondary alpha-hydroxyketones") AnnotationAssertion( "CHEBI:2468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary alpha-hydroxy ketone") SubClassOf( ) SubClassOf( ) # Class: (hydroxybiphenyls) AnnotationAssertion( "Any member of the class of biphenyls that has one or more hydroxy groups attached to the benzenoid ring system.") AnnotationAssertion(Annotation( "ChEBI") "hydroxybiphenyls") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybiphenyls") SubClassOf( ) SubClassOf( ) # Class: (hydroxybutyric acid) AnnotationAssertion( "Any compound comprising a butyric acid core carrying at least one hydroxy substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O3") AnnotationAssertion( "104.105") AnnotationAssertion( "104.04734") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxybutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxybutanoic acids") AnnotationAssertion(Annotation( "ChEBI") "hydroxybutyric acids") AnnotationAssertion( "CHEBI:24684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybutyric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monohydroxycinnamic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxycinnamic acids") AnnotationAssertion( "CHEBI:24688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxycinnamic acid") SubClassOf( ) # Class: (hydroxycinnamic acid) AnnotationAssertion( "Any member of the class of cinnamic acids carrying one or more hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxycinnamic acids") AnnotationAssertion( "CHEBI:24689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxycinnamic acid") SubClassOf( ) # Class: (adefovir) AnnotationAssertion( "A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N5O4P") AnnotationAssertion( "InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)") AnnotationAssertion( "SUPKOOSCJHTBAH-UHFFFAOYSA-N") AnnotationAssertion( "273.186") AnnotationAssertion( "273.06269") AnnotationAssertion( "N1(C2=C(C(N)=NC=N2)N=C1)CCOCP(O)(=O)O") AnnotationAssertion( "CHEBI:40188") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3561094") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106941-25-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106941-25-7") AnnotationAssertion( "DrugBank:DB00718") AnnotationAssertion( "KEGG:C11277") AnnotationAssertion( "KEGG:D02768") AnnotationAssertion( "PDBeChem:5HG") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10676990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11796353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14647052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14978283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15866657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22976988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24338503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27079793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27381944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27649318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27664568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27698751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27729626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27746441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27806120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27858892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27880997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27977591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28011962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28079295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28081595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28123560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28322924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28397817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28436380") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3561094") AnnotationAssertion( "Wikipedia:Adefovir") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adefovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-(2-(Phosphonomethoxy)ethyl)adenine") AnnotationAssertion(Annotation( "ChemIDplus") "9-(2-Phosphonylmethoxyethyl)adenine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-(2-Phosphonylmethoxyethyl)adenine") AnnotationAssertion(Annotation( "ChemIDplus") "DRG-0156") AnnotationAssertion(Annotation( "ChemIDplus") "GS 0393") AnnotationAssertion(Annotation( "ChemIDplus") "GS 393") AnnotationAssertion(Annotation( "ChemIDplus") "GS-0393") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 8079") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Phosphonylmethoxyethyl)adenine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "PMEA") AnnotationAssertion( "CHEBI:2469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adefovir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyflavanone) AnnotationAssertion( "A member of the class of flavanones that consists of flavanone with one or more hydroxy substituents.") AnnotationAssertion(Annotation( "ChEBI") "hydroxyflavanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyflavanones") AnnotationAssertion( "CHEBI:24697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyflavanone") SubClassOf( ) SubClassOf( ) # Class: (hydroxyflavone) AnnotationAssertion( "Any flavone in which one or more ring hydrogens are replaced by hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyflavones") AnnotationAssertion( "CHEBI:24698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyflavone") SubClassOf( ) SubClassOf( ) # Class: (hydroxylamines) AnnotationAssertion( "Hydroxylamine, H2N-OH, and its hydrocarbyl derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxylamines") SubClassOf( ) # Class: (hydroxymethyl group) AnnotationAssertion( "0") AnnotationAssertion( "CH3O") AnnotationAssertion( "31.03392") AnnotationAssertion( "31.01839") AnnotationAssertion( "C(*)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxymethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-CH2-OH") AnnotationAssertion(Annotation( "ChEBI") "serine side-chain") AnnotationAssertion( "CHEBI:24712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxymethyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxynaphthalene) AnnotationAssertion( "Any member of the class of naphthalenes that is naphthalene carrying one or more hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxynaphthalene") SubClassOf( ) SubClassOf( ) # Class: (hydroxyphenylalanine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyphenylalanine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (hydroxypyridine) AnnotationAssertion( "Any member of the class of pyridines with at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxypyridines") AnnotationAssertion( "CHEBI:24745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypyridine") SubClassOf( ) SubClassOf( ) # Class: (hydroxytoluene) AnnotationAssertion( "Any member of the class of toluenes carrying one or more hydroxy substituents.") AnnotationAssertion(Annotation( "ChEBI") "hydroxytoluene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxytoluenes") AnnotationAssertion( "CHEBI:24751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxytoluene") SubClassOf( ) SubClassOf( ) # Class: (hypochlorous acid) AnnotationAssertion( "A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water.") AnnotationAssertion( "0") AnnotationAssertion( "ClHO") AnnotationAssertion( "InChI=1S/ClHO/c1-2/h2H") AnnotationAssertion( "QWPPOHNGKGFGJK-UHFFFAOYSA-N") AnnotationAssertion( "52.46004") AnnotationAssertion( "51.97159") AnnotationAssertion( "OCl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7790-92-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7790-92-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11640916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12079432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12215218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15589368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7487057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8072005") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloranol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidochlorine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hypochlorous acid") AnnotationAssertion(Annotation( "UniProt") "hypochlorous acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chlor(I)-saeure") AnnotationAssertion(Annotation( "IUPAC") "HClO") AnnotationAssertion(Annotation( "IUPAC") "HOCl") AnnotationAssertion(Annotation( "IUPAC") "[ClOH]") AnnotationAssertion(Annotation( "ChEBI") "hypochloric acid") AnnotationAssertion(Annotation( "ChEBI") "hypochlorige Saeure") AnnotationAssertion( "CHEBI:24757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hypochlorous acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazoles) AnnotationAssertion( "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazoles") SubClassOf( ) # Class: (imide) AnnotationAssertion(Annotation( "ChEBI") "imide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imides") AnnotationAssertion( "CHEBI:24782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imide") SubClassOf( ) # Class: (imine) AnnotationAssertion( "Compounds having the structure RN=CR2 (R = H, hydrocarbyl). Thus analogues of aldehydes or ketones, having NR doubly bonded to carbon; aldimines have the structure RCH=NR, ketimines have the structure R'2C=NR (where R' is not H). Imines include azomethines and Schiff bases. Imine is used as a suffix in systematic nomenclature to denote the C=NH group excluding the carbon atom.") AnnotationAssertion( "0") AnnotationAssertion( "CNR3") AnnotationAssertion( "26.01740") AnnotationAssertion( "26.00307") AnnotationAssertion( "[*]\\C([*])=N\\[*]") AnnotationAssertion(Annotation( "ChEBI") "imine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imines") AnnotationAssertion( "CHEBI:24783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imine") SubClassOf( ) SubClassOf( ) # Class: (indanones) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indanones") SubClassOf( ) SubClassOf( ) # Class: (cinchocaine) AnnotationAssertion( "A monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions.") AnnotationAssertion( "0") AnnotationAssertion( "C20H29N3O2") AnnotationAssertion( "InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)") AnnotationAssertion( "PUFQVTATUTYEAL-UHFFFAOYSA-N") AnnotationAssertion( "343.46320") AnnotationAssertion( "343.22598") AnnotationAssertion( "CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1") AnnotationAssertion( "CHEBI:4500") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:275489") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-79-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85-79-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:85-79-0") AnnotationAssertion( "DrugBank:DB00527") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:859") AnnotationAssertion( "HMDB:HMDB0014668") AnnotationAssertion( "KEGG:C07879") AnnotationAssertion( "KEGG:D00733") AnnotationAssertion( "LINCS:LSM-6018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23953476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2873227") AnnotationAssertion( "Patent:US1825623") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:275489") AnnotationAssertion( "Wikipedia:Dibucaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-butoxy-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide") AnnotationAssertion(Annotation( "ChEMBL") "CINCHOCAINE") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-Butoxy-quinoline-4-carboxylic acid (2-diethylamino-ethyl)-amide") AnnotationAssertion(Annotation( "ChemIDplus") "2-N-butoxy-N-(2-diethylaminoethyl)cinchoninamide") AnnotationAssertion(Annotation( "ChemIDplus") "2-butoxy-N-(2-(diethylamino)ethyl)cinchoninamide") AnnotationAssertion(Annotation( "ChemIDplus") "2-butoxy-N-(alpha-diethylaminoethyl)cinchoninamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-butoxy-N-(beta-diethylaminoethyl)cinchoninamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-butoxy-N-[2-(diethylamino)ethyl]-4-quinolinecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "2-butoxyquinoline-4-carboxylic acid diethylaminoethylamide") AnnotationAssertion(Annotation( "ChEMBL") "DIBUCAINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dibucaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-(diethylamino)ethyl)-2-butoxycinchoninamide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-butyloxycinchonic acid-gamma-diethylethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-butyloxycinchoninic acid diethylethylenediamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-butyloxycinchoninic acid diethylethylenediamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cinchocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinchocainum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cincocainio") AnnotationAssertion(Annotation( "ChEMBL") "dibucaine") AnnotationAssertion(Annotation( "ChemIDplus") "dibucaine base") AnnotationAssertion( "CHEBI:247956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinchocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indole-3-acetic acids) AnnotationAssertion( "An indol-3-yl carboxylic acid in which the carboxylic acid specified is acetic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24803") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole-3-acetic acids") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indole-3-carboxylic acid) AnnotationAssertion( "An indole-3-carboxylic acid carrying a carboxy group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H7NO2") AnnotationAssertion( "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)") AnnotationAssertion( "KMAKOBLIOCQGJP-UHFFFAOYSA-N") AnnotationAssertion( "161.15740") AnnotationAssertion( "161.04768") AnnotationAssertion( "OC(=O)c1c[nH]c2ccccc12") AnnotationAssertion( "CHEBI:49657") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:129435") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:771-50-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1875411") AnnotationAssertion( "HMDB:HMDB0003320") AnnotationAssertion( "PDBeChem:ICO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1262308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13905029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16664264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23116603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4844607") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:129435") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-indole-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "indole-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole-3-carboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indol-3-yl carboxylic acid) AnnotationAssertion( "Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indol-3-yl carboxylic acids") AnnotationAssertion( "CHEBI:24810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indol-3-yl carboxylic acid") SubClassOf( ) # Class: (indoles) AnnotationAssertion( "Any compound containing an indole skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24828") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indoles") SubClassOf( ) # Class: (indolones) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indolones") SubClassOf( ) # Class: (oxoacid) AnnotationAssertion( "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxoacid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxoacids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxacids") AnnotationAssertion(Annotation( "ChEBI") "oxiacids") AnnotationAssertion(Annotation( "ChEBI") "oxo acid") AnnotationAssertion(Annotation( "ChEBI") "oxy-acids") AnnotationAssertion(Annotation( "ChEBI") "oxyacids") AnnotationAssertion( "CHEBI:24833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxoacid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic anions") AnnotationAssertion( "CHEBI:24834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic anion") SubClassOf( ) SubClassOf( ) # Class: (inorganic molecular entity) AnnotationAssertion( "A molecular entity that contains no carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anorganische Verbindungen") AnnotationAssertion(Annotation( "ChEBI") "inorganic compounds") AnnotationAssertion(Annotation( "ChEBI") "inorganic entity") AnnotationAssertion(Annotation( "ChEBI") "inorganic molecular entities") AnnotationAssertion(Annotation( "ChEBI") "inorganics") AnnotationAssertion( "CHEBI:24835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic molecular entity") SubClassOf( ) # Class: (inorganic oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic oxides") AnnotationAssertion( "CHEBI:24836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic oxide") SubClassOf( ) SubClassOf( ) # Class: (inorganic peroxide) AnnotationAssertion( "Compounds of structure ROOR' in which R and R' are inorganic groups.") AnnotationAssertion(Annotation( "ChEBI") "inorganic peroxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic peroxides") AnnotationAssertion( "CHEBI:24837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic peroxide") SubClassOf( ) SubClassOf( ) # Class: (inorganic phosphate) AnnotationAssertion( "Any phosphate that contains no carbon atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic phosphates") AnnotationAssertion( "CHEBI:24838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic phosphate") SubClassOf( ) SubClassOf( ) # Class: (inorganic salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anorganisches Salz") AnnotationAssertion(Annotation( "ChEBI") "inorganic salts") AnnotationAssertion( "CHEBI:24839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic salt") SubClassOf( ) SubClassOf( ) # Class: (inorganic sulfate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic sulfate salts") AnnotationAssertion(Annotation( "ChEBI") "inorganic sulfates") AnnotationAssertion( "CHEBI:24840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic sulfate salt") SubClassOf( ) SubClassOf( ) # Class: (inosine phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inosine phosphates") AnnotationAssertion( "CHEBI:24843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inosine phosphate") SubClassOf( ) # Class: (inositol phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inositol phosphates") AnnotationAssertion( "CHEBI:24846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inositol phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inositol) AnnotationAssertion( "Any cyclohexane-1,2,3,4,5,6-hexol.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H") AnnotationAssertion( "CDAISMWEOUEBRE-UHFFFAOYSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC1C(O)C(O)C(O)C(O)C1O") AnnotationAssertion(Annotation( "IUBMB") "inositol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "inositols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2,3,4,5,6-cyclohexanehexol") AnnotationAssertion(Annotation( "ChEBI") "inositols") AnnotationAssertion( "CHEBI:24848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inositol") SubClassOf( ) SubClassOf( ) # Class: (insect attractant) AnnotationAssertion( "A chemical that attracts insects.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7044287") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insect attractants") AnnotationAssertion( "CHEBI:24850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insect attractant") SubClassOf( ) # Class: (insect growth regulator) AnnotationAssertion( "A growth regulator that inhibits the life cycle of an insect.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insect growth regulators") AnnotationAssertion( "CHEBI:24851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insect growth regulator") SubClassOf( ) SubClassOf( ) # Class: (insecticide) AnnotationAssertion( "Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.") AnnotationAssertion( "Wikipedia:Insecticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insecticides") AnnotationAssertion( "CHEBI:24852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insecticide") SubClassOf( ) # Class: (intercalator) AnnotationAssertion( "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente intercalante") AnnotationAssertion(Annotation( "ChEBI") "intercalating agent") AnnotationAssertion(Annotation( "ChEBI") "intercalating agents") AnnotationAssertion(Annotation( "ChEBI") "intercalating ligands") AnnotationAssertion(Annotation( "ChEBI") "intercalators") AnnotationAssertion( "CHEBI:24853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "intercalator") SubClassOf( ) # Class: (iodide salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iodide salts") AnnotationAssertion(Annotation( "ChEBI") "iodides") AnnotationAssertion( "CHEBI:24858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodide salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodine atom) AnnotationAssertion( "Chemical element with atomic number 53.") AnnotationAssertion( "0") AnnotationAssertion( "I") AnnotationAssertion( "InChI=1S/I") AnnotationAssertion( "ZCYVEMRRCGMTRW-UHFFFAOYSA-N") AnnotationAssertion( "126.90447") AnnotationAssertion( "126.90447") AnnotationAssertion( "[I]") AnnotationAssertion( "WebElements:I") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "53I") AnnotationAssertion(Annotation( "ChEBI") "I") AnnotationAssertion(Annotation( "ChEBI") "Iod") AnnotationAssertion(Annotation( "ChEBI") "J") AnnotationAssertion(Annotation( "ChEBI") "Jod") AnnotationAssertion(Annotation( "ChEBI") "iode") AnnotationAssertion(Annotation( "ChEBI") "iodine") AnnotationAssertion(Annotation( "ChEBI") "iodium") AnnotationAssertion(Annotation( "ChEBI") "yodo") AnnotationAssertion( "CHEBI:24859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodine atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodine molecular entity) AnnotationAssertion(Annotation( "ChEBI") "iodine molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iodine compounds") AnnotationAssertion(Annotation( "ChEBI") "iodine molecular entities") AnnotationAssertion( "CHEBI:24860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodine molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodoamino acid) AnnotationAssertion( "An amino acid containing at least one iodo substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodoamino acid") SubClassOf( ) SubClassOf( ) # Class: (iodophenol) AnnotationAssertion( "0") AnnotationAssertion( "C6H5IO") AnnotationAssertion( "220.008") AnnotationAssertion( "219.93851") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodophenol") SubClassOf( ) SubClassOf( ) # Class: (iodothyronine) AnnotationAssertion( "An iodoamino acid in which the amino acid specified is thyronine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iodothyronines") AnnotationAssertion( "CHEBI:24864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodothyronine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salt) AnnotationAssertion( "A salt is an assembly of cations and anions.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Salz") AnnotationAssertion(Annotation( "ChEBI") "Salze") AnnotationAssertion(Annotation( "ChEBI") "ionic compound") AnnotationAssertion(Annotation( "ChEBI") "ionic compounds") AnnotationAssertion(Annotation( "ChEBI") "sal") AnnotationAssertion(Annotation( "ChEBI") "sales") AnnotationAssertion(Annotation( "ChEBI") "salts") AnnotationAssertion(Annotation( "ChEBI") "sel") AnnotationAssertion(Annotation( "ChEBI") "sels") AnnotationAssertion( "CHEBI:24866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoatomic ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic ions") AnnotationAssertion( "CHEBI:24867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic ion") SubClassOf( ) SubClassOf( ) # Class: (organic salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic salts") AnnotationAssertion(Annotation( "ChEBI") "organisches Salz") AnnotationAssertion( "CHEBI:24868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic salt") SubClassOf( ) # Class: (ionophore) AnnotationAssertion( "A compound which can carry specific ions through membranes of cells or organelles.") AnnotationAssertion( "Wikipedia:Ionophore") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ionophore") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ionophores") AnnotationAssertion( "CHEBI:24869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ionophore") SubClassOf( ) # Class: (ion) AnnotationAssertion( "A molecular entity having a net electric charge.") AnnotationAssertion(Annotation( "ChEBI") "Ion") AnnotationAssertion(Annotation( "ChEBI") "ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ionen") AnnotationAssertion(Annotation( "ChEBI") "iones") AnnotationAssertion(Annotation( "ChEBI") "ions") AnnotationAssertion( "CHEBI:24870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ion") SubClassOf( ) # Class: (iron molecular entity) AnnotationAssertion(Annotation( "ChEBI") "iron molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron compounds") AnnotationAssertion(Annotation( "ChEBI") "iron molecular entities") AnnotationAssertion( "CHEBI:24873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron ionophore) AnnotationAssertion( "Any ionophore capable of transportation of iron ions across membranes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron ionophores") AnnotationAssertion( "CHEBI:24874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron ionophore") SubClassOf( ) # Class: (iron cation) AnnotationAssertion( "Fe") AnnotationAssertion( "55.845") AnnotationAssertion( "55.93494") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "Fe cation") AnnotationAssertion(Annotation( "ChEBI") "iron cations") AnnotationAssertion( "CHEBI:24875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoindoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoindoles") SubClassOf( ) # Class: (isoleucine) AnnotationAssertion( "A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "131.175") AnnotationAssertion( "131.09463") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721790") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:443-79-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:443-79-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721790") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isoleucine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Hile") AnnotationAssertion(Annotation( "IUPAC") "rel-(2R,3R)-2-amino-3-methylpentanoic acid") AnnotationAssertion( "CHEBI:24898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoleucine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoprenoid) AnnotationAssertion( "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives.") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMPR01") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12769708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19219049") AnnotationAssertion(Annotation( "ChEBI") "isoprenoid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isoprenoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isoprenoids") AnnotationAssertion( "CHEBI:24913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoprenoid") SubClassOf( ) SubClassOf( ) # Class: (isoquinoline alkaloid) AnnotationAssertion( "Any alkaloid that has a structure based on an isoquinoline nucleus. They are derived from the amino acids like tyrosine and phenylalanine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isoquinoline alkaloids") AnnotationAssertion( "CHEBI:24921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoquinoline alkaloid") SubClassOf( ) # Class: (isoquinolines) AnnotationAssertion( "A class of organic heteropolycyclic compound consisting of isoquinoline and its substitution derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoquinolines") SubClassOf( ) SubClassOf( ) # Class: (kanamycins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycins") SubClassOf( ) SubClassOf( ) # Class: (ketoaldonate) AnnotationAssertion(Annotation( "ChEBI") "ketoaldonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketoaldonates") AnnotationAssertion( "CHEBI:24961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketoaldonate") SubClassOf( ) # Class: (ketoaldonic acid) AnnotationAssertion( "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group.") AnnotationAssertion(Annotation( "ChEBI") "ketoaldonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketoaldonic acids") AnnotationAssertion( "CHEBI:24963") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketoaldonic acid") SubClassOf( ) SubClassOf( ) # Class: (ketohexose) AnnotationAssertion( "Any hexose containing a single ketone group.") AnnotationAssertion(Annotation( "ChEBI") "ketohexose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketohexoses") AnnotationAssertion( "CHEBI:24973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketohexose") SubClassOf( ) SubClassOf( ) # Class: (ketose) AnnotationAssertion( "Ketonic parent sugars (polyhydroxy ketones H[CH(OH)]nC(=O)[CH(OH)]mH) and their intramolecular hemiketals.") AnnotationAssertion( "CHEBI:6131") AnnotationAssertion(Annotation( "ChEBI") "ketose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketoses") AnnotationAssertion( "CHEBI:24978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketose") SubClassOf( ) # Class: (ketotriose) AnnotationAssertion( "Any ketone-containing triose.") AnnotationAssertion(Annotation( "ChEBI") "ketotriose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketotrioses") AnnotationAssertion( "CHEBI:24982") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketotriose") SubClassOf( ) SubClassOf( ) # Class: (ketoxime) AnnotationAssertion( "Oximes of ketones R2C=NOH (where R =/= H).") AnnotationAssertion( "0") AnnotationAssertion( "CHNOR2") AnnotationAssertion( "43.02470") AnnotationAssertion( "43.00581") AnnotationAssertion( "O\\N=C(\\[*])[*]") AnnotationAssertion(Annotation( "IUPAC") "ketoxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ketoximes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketoximes") AnnotationAssertion( "CHEBI:24983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketoxime") SubClassOf( ) # Class: (lactam) AnnotationAssertion( "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.") AnnotationAssertion(Annotation( "IUPAC") "lactam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lactams") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Laktam") AnnotationAssertion(Annotation( "ChEBI") "Laktame") AnnotationAssertion(Annotation( "ChEBI") "lactams") AnnotationAssertion( "CHEBI:24995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactam") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (lactate) AnnotationAssertion( "A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H5O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1") AnnotationAssertion( "JVTAAEKCZFNVCJ-UHFFFAOYSA-M") AnnotationAssertion( "89.07000") AnnotationAssertion( "89.02442") AnnotationAssertion( "CC(O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587719") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-21-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:113-21-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240074") AnnotationAssertion( "KEGG:C01432") AnnotationAssertion( "MetaCyc:Lactate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxypropanoate") AnnotationAssertion(Annotation( "UniProt") "lactate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxypropanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxypropionate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "MeCH(OH)CO2 anion") AnnotationAssertion(Annotation( "ChEBI") "b-lactate") AnnotationAssertion(Annotation( "ChEBI") "beta-lactate") AnnotationAssertion( "CHEBI:24996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lactate salt) AnnotationAssertion( "Any organic salt that has lactate as the cation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropanoate salt") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropanoate salts") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropionate salt") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropionate salts") AnnotationAssertion(Annotation( "ChEBI") "lactate salts") AnnotationAssertion(Annotation( "ChEBI") "lactates") AnnotationAssertion( "CHEBI:24997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactate salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Aescin) AnnotationAssertion( "0") AnnotationAssertion( "C55H86O24") AnnotationAssertion( "InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1") AnnotationAssertion( "AXNVHPCVMSNXNP-OXPBSUTMSA-N") AnnotationAssertion( "1131.259") AnnotationAssertion( "1130.55090") AnnotationAssertion( "C\\C=C(\\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6805-41-0") AnnotationAssertion( "KEGG:C08921") AnnotationAssertion( "KEGG:D07912") AnnotationAssertion( "KNApSAcK:C00003497") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aescin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Escin") AnnotationAssertion( "CHEBI:2500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Aescin") SubClassOf( ) # Class: (lactone) AnnotationAssertion( "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lactone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lactones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lacton") AnnotationAssertion(Annotation( "ChEBI") "Lakton") AnnotationAssertion(Annotation( "ChEBI") "Laktone") AnnotationAssertion(Annotation( "IUPAC") "lactona") AnnotationAssertion(Annotation( "IUPAC") "lactonas") AnnotationAssertion( "CHEBI:25000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactone") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (leucine) AnnotationAssertion( "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)") AnnotationAssertion( "ROHFNLRQFUQHCH-UHFFFAOYSA-N") AnnotationAssertion( "131.17296") AnnotationAssertion( "131.09463") AnnotationAssertion( "CC(C)CC(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:636005") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:328-39-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:328-39-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50203") AnnotationAssertion( "KEGG:C16439") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:636005") AnnotationAssertion( "Wikipedia:Leucine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "leucine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Leucine") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-Leucine") AnnotationAssertion(Annotation( "IUPAC") "2-amino-4-methylpentanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Leucine") AnnotationAssertion(Annotation( "IUPAC") "Hleu") AnnotationAssertion(Annotation( "ChEBI") "L") AnnotationAssertion(Annotation( "ChEBI") "Leu") AnnotationAssertion(Annotation( "ChEBI") "Leucin") AnnotationAssertion(Annotation( "ChEBI") "Leuzin") AnnotationAssertion( "CHEBI:25017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-leucine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-leucine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-leucine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leucomycin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucomycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lignan) AnnotationAssertion( "Any phenylpropanoid derived from phenylalanine via dimerization of substituted cinnamic alcohols, known as monolignols, to a dibenzylbutane skeleton. Note that while individual members of the class have names ending ...lignane, ...lignene, ...lignadiene, etc., the class names lignan, neolignan, etc., do not end with an \"e\".") AnnotationAssertion( "CHEBI:25035") AnnotationAssertion(Annotation( "ChEBI") "lignan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lignans") AnnotationAssertion( "CHEBI:25036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lignan") SubClassOf( ) # Class: (linolenic acid) AnnotationAssertion( "A two-membered subclass of octadecatrienoic acid comprising the (9Z,12Z,15Z)- and (6Z,9Z,12Z)-isomers. Linolenic acids are nutrients essential to the formation of prostaglandins and are also used in making paints and synthetic resins.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C18:3") AnnotationAssertion(Annotation( "ChEBI") "Linolensaeure") AnnotationAssertion(Annotation( "ChEBI") "linolenic acids") AnnotationAssertion( "CHEBI:25048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linolenic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lipopeptide antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipopeptide antibiotic") SubClassOf( ) SubClassOf( ) # Class: (agar) AnnotationAssertion( "A complex mixture of polysaccharides extracted from species of red algae. Its two main components are agarose and agaropectin. Agarose is the component responsible for the high-strength gelling properties of agar, while agaropectin provides the viscous properties.") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-18-0") AnnotationAssertion( "KEGG:C08815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25603143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25842535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25959629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26043937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26050892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26116384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8538728") AnnotationAssertion( "Wikipedia:Agar") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:2509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "agar") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysine) AnnotationAssertion( "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)") AnnotationAssertion( "KDXKERNSBIXSRK-UHFFFAOYSA-N") AnnotationAssertion( "146.18764") AnnotationAssertion( "146.10553") AnnotationAssertion( "NCCCCC(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1616991") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-54-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-54-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:279284") AnnotationAssertion( "KEGG:C16440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1616991") AnnotationAssertion( "Wikipedia:Lysine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-diaminohexanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lysine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "K") AnnotationAssertion(Annotation( "ChEBI") "LYS") AnnotationAssertion(Annotation( "ChEBI") "Lysin") AnnotationAssertion(Annotation( "ChEBI") "alpha,epsilon-diaminocaproic acid") AnnotationAssertion( "CHEBI:25094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macrolide antibiotic) AnnotationAssertion( "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Makrolidantibiotika") AnnotationAssertion(Annotation( "ChEBI") "macrolide antibiotics") AnnotationAssertion( "CHEBI:25105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrolide antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macrolide) AnnotationAssertion( "A macrocyclic lactone with a ring of twelve or more members derived from a polyketide.") AnnotationAssertion( "Wikipedia:Macrolide") AnnotationAssertion(Annotation( "ChEBI") "macrolide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "macrolides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Makrolid") AnnotationAssertion(Annotation( "ChEBI") "macrolides") AnnotationAssertion( "CHEBI:25106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrolide") SubClassOf( ) SubClassOf( ) # Class: (magnesium atom) AnnotationAssertion( "0") AnnotationAssertion( "Mg") AnnotationAssertion( "InChI=1S/Mg") AnnotationAssertion( "FYYHWMGAXLPEAU-UHFFFAOYSA-N") AnnotationAssertion( "24.30500") AnnotationAssertion( "23.98504") AnnotationAssertion( "[Mg]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-95-4") AnnotationAssertion( "DrugBank:DB01378") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16207") AnnotationAssertion( "KEGG:C00305") AnnotationAssertion( "WebElements:Mg") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "12Mg") AnnotationAssertion(Annotation( "ChEBI") "Magnesium") AnnotationAssertion(Annotation( "IUPAC") "Mg") AnnotationAssertion(Annotation( "UniProt") "Mg") AnnotationAssertion(Annotation( "ChEBI") "magnesio") AnnotationAssertion(Annotation( "ChEBI") "magnesium") AnnotationAssertion( "CHEBI:25107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "magnesium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium compounds") AnnotationAssertion(Annotation( "ChEBI") "magnesium molecular entities") AnnotationAssertion( "CHEBI:25108") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (agarose) AnnotationAssertion( "A linear polysaccharide made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by alpha-(1->3)- and beta-(1->4)-linkages.") AnnotationAssertion( "0") AnnotationAssertion( "C12H20O10(C12H18O9)n") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9012-36-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9012-36-6") AnnotationAssertion( "KEGG:C01399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25130135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25449918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25450795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25458280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25557616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25598209") AnnotationAssertion( "Wikipedia:Agarose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->4)-3,6-anhydro-alpha-L-galactopyranosyl-(1->3)-beta-D-galactopyranan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Agarose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Sepharose") AnnotationAssertion(Annotation( "IUBMB") "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n") AnnotationAssertion( "CHEBI:2511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "agarose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium porphyrin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium porphyrins") AnnotationAssertion( "CHEBI:25111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium porphyrin") SubClassOf( ) SubClassOf( ) # Class: (malate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of malic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "malate anion") AnnotationAssertion(Annotation( "ChEBI") "malates") AnnotationAssertion(Annotation( "ChEBI") "malic acid anion") AnnotationAssertion( "CHEBI:25115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maltodextrin) AnnotationAssertion( "A dextrin in which the D-glucose units are linked by alpha-(1->4) glycosidic bonds.") AnnotationAssertion( "Wikipedia:Maltodextrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maltodextrin") SubClassOf( ) # Class: (edrophonium) AnnotationAssertion( "A quaternary ammonium ion that is N-ethyl-N,N-dimethylanilinium in which one of the meta positions is substituted by a hydroxy group. It is a reversible inhibitor of cholinesterase, with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes). The chloride salt is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1") AnnotationAssertion( "VWLHWLSRQJQWRG-UHFFFAOYSA-O") AnnotationAssertion( "166.24010") AnnotationAssertion( "166.12264") AnnotationAssertion( "CC[N+](C)(C)c1cccc(O)c1") AnnotationAssertion( "CHEBI:42376") AnnotationAssertion( "CHEBI:4758") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3905622") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:312-48-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:312-48-1") AnnotationAssertion( "DrugBank:DB01010") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:988") AnnotationAssertion( "KEGG:C06976") AnnotationAssertion( "LINCS:LSM-5867") AnnotationAssertion( "PDBeChem:EDR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7488499") AnnotationAssertion(Annotation( "ChEMBL") "EDROPHONIUM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Edrophonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-ethyl-3-hydroxy-N,N-dimethylanilinium") AnnotationAssertion(Annotation( "ChEMBL") "edrophonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3-hydroxyphenyl)dimethylethylammonium") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-N,N-dimethyl-N-ethylanilinium") AnnotationAssertion(Annotation( "PDBeChem") "EDROPHONIUM ION") AnnotationAssertion(Annotation( "ChEMBL") "Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium") AnnotationAssertion(Annotation( "ChEBI") "N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium") AnnotationAssertion( "CHEBI:251408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "edrophonium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mandelate) AnnotationAssertion( "-1") AnnotationAssertion( "C8H7O3") AnnotationAssertion( "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1") AnnotationAssertion( "IWYDHOAUDWTVEP-UHFFFAOYSA-M") AnnotationAssertion( "151.13938") AnnotationAssertion( "151.04007") AnnotationAssertion( "OC(C([O-])=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3905858") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4135334") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:769-61-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:328159") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy(phenyl)acetate") AnnotationAssertion(Annotation( "UniProt") "mandelate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-2-(4-hydroxyphenyl)acetate") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxybenzeneacetate") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-hydroxybenzeneacetic acid, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "mandelate ion") AnnotationAssertion( "CHEBI:25147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mandelate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese molecular entity) AnnotationAssertion(Annotation( "ChEBI") "manganese molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "manganese compounds") AnnotationAssertion(Annotation( "ChEBI") "manganese molecular entities") AnnotationAssertion( "CHEBI:25154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese cation) AnnotationAssertion( "Mn") AnnotationAssertion( "54.938") AnnotationAssertion( "54.93805") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "manganese cations") AnnotationAssertion( "CHEBI:25155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese cation") SubClassOf( ) SubClassOf( ) # Class: (menaquinones) AnnotationAssertion( "Any prenylnaphthoquinone having a prenyl or polyprenyl group at position 3 and a methyl group at position 2 on the naphthoquinone ring.") AnnotationAssertion( "0") AnnotationAssertion( "C11H4O2R4(C5H8)n") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "menaquinones") SubClassOf( ) # Class: (p-menthane monoterpenoid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "p-menthane monoterpenoids") AnnotationAssertion( "CHEBI:25186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-menthane monoterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-menthan-3-ol) AnnotationAssertion( "Any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O") AnnotationAssertion( "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3") AnnotationAssertion( "NOOLISFMXDJSKH-UHFFFAOYSA-N") AnnotationAssertion( "156.26520") AnnotationAssertion( "156.15142") AnnotationAssertion( "CC(C)C1CCC(C)CC1O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-menthan-3-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mercury atom) AnnotationAssertion( "0") AnnotationAssertion( "Hg") AnnotationAssertion( "InChI=1S/Hg") AnnotationAssertion( "QSHDDOUJBYECFT-UHFFFAOYSA-N") AnnotationAssertion( "200.59000") AnnotationAssertion( "201.97064") AnnotationAssertion( "[Hg]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-97-6") AnnotationAssertion( "WebElements:Hg") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mercury") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "80Hg") AnnotationAssertion(Annotation( "IUPAC") "Hg") AnnotationAssertion(Annotation( "ChemIDplus") "Quecksilber") AnnotationAssertion(Annotation( "ChEBI") "azogue") AnnotationAssertion(Annotation( "IUPAC") "hydrargyrum") AnnotationAssertion(Annotation( "ChemIDplus") "liquid silver") AnnotationAssertion(Annotation( "ChemIDplus") "mercure") AnnotationAssertion(Annotation( "ChEBI") "mercurio") AnnotationAssertion(Annotation( "ChEBI") "mercury") AnnotationAssertion(Annotation( "ChemIDplus") "quicksilver") AnnotationAssertion( "CHEBI:25195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mercury atom") SubClassOf( ) # Class: (mercury molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mercury compounds") AnnotationAssertion(Annotation( "ChEBI") "mercury molecular entities") AnnotationAssertion( "CHEBI:25196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mercury molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metabolite) AnnotationAssertion( "Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.") AnnotationAssertion( "CHEBI:26619") AnnotationAssertion( "CHEBI:35220") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "metabolite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metabolites") AnnotationAssertion(Annotation( "ChEBI") "primary metabolites") AnnotationAssertion(Annotation( "ChEBI") "secondary metabolites") AnnotationAssertion( "CHEBI:25212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metabolite") SubClassOf( ) # Class: (metal cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a metal cation") AnnotationAssertion(Annotation( "ChEBI") "metal cations") AnnotationAssertion( "CHEBI:25213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal cation") SubClassOf( ) SubClassOf( ) # Class: (metalloporphyrin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metalloporphyrins") AnnotationAssertion(Annotation( "ChEBI") "metaloporphyrins") AnnotationAssertion( "CHEBI:25216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metalloporphyrin") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (methacrylate) AnnotationAssertion( "A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1") AnnotationAssertion( "CERQOIWHTDAKMF-UHFFFAOYSA-M") AnnotationAssertion( "85.08130") AnnotationAssertion( "85.02950") AnnotationAssertion( "CC(=C)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587577") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18358-13-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324367") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587577") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0520") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylprop-2-enoate") AnnotationAssertion(Annotation( "UM-BBD") "methacrylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-propenoate") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-propenoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "methacrylate anion") AnnotationAssertion(Annotation( "ChEBI") "methacrylate(1-)") AnnotationAssertion( "CHEBI:25218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methacrylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methacrylic acid) AnnotationAssertion( "An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)") AnnotationAssertion( "CERQOIWHTDAKMF-UHFFFAOYSA-N") AnnotationAssertion( "86.08924") AnnotationAssertion( "86.03678") AnnotationAssertion( "CC(=C)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1719937") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-41-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-41-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24227222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24398912") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1719937") AnnotationAssertion( "Wikipedia:Methacrylic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylprop-2-enoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "methacrylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-Methylpropensaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methyl-2-propenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-methylacrylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-methylenepropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methylpropenoic acid") AnnotationAssertion(Annotation( "ChEBI") "Methacrylsaeure") AnnotationAssertion(Annotation( "ChEBI") "Methakrylsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methacrylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylacrylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylacrylic acid") AnnotationAssertion( "CHEBI:25219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methacrylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanediols) AnnotationAssertion( "A diol that is methane in which two of the hydrogens have been replaced by hydroxy groups respectively.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanediols") SubClassOf( ) # Class: (methanesulfonate ester) AnnotationAssertion( "An organosulfonic ester resulting from the formal condensation of methanesulfonic acid with the hydroxy group of an alcohol, phenol, heteroarenol, or enol.") AnnotationAssertion( "0") AnnotationAssertion( "CH3O3SR") AnnotationAssertion( "95.099") AnnotationAssertion( "94.98029") AnnotationAssertion( "CS(O*)(=O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mesylate ester") AnnotationAssertion(Annotation( "ChEBI") "mesylate esters") AnnotationAssertion(Annotation( "ChEBI") "methanesulfonic acid esters") AnnotationAssertion( "CHEBI:25223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanesulfonate ester") SubClassOf( ) SubClassOf( ) # Class: (methanesulfonate) AnnotationAssertion( "A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "CH3O3S") AnnotationAssertion( "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1") AnnotationAssertion( "AFVFQIVMOAPDHO-UHFFFAOYSA-M") AnnotationAssertion( "95.09872") AnnotationAssertion( "94.98084") AnnotationAssertion( "CS([O-])(=O)=O") AnnotationAssertion( "MetaCyc:CPD-3746") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0347") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanesulfonate") AnnotationAssertion(Annotation( "UniProt") "methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UM-BBD") "methylsulfonate") AnnotationAssertion( "CHEBI:25224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanesulfonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monomethoxybenzene) AnnotationAssertion( "Compounds containing a benzene skeleton substituted with one methoxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monomethoxybenzenes") AnnotationAssertion( "CHEBI:25235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monomethoxybenzene") SubClassOf( ) # Class: (methoxybenzoate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxybenzoates") AnnotationAssertion( "CHEBI:25236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxybenzoate") SubClassOf( ) # Class: (methoxybenzoic acid) AnnotationAssertion( "Any benzoic acid carrying one or more methoxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxybenzoic acids") AnnotationAssertion( "CHEBI:25238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxybenzoic acid") SubClassOf( ) SubClassOf( ) # Class: (ajmalicine) AnnotationAssertion( "A monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C21H24N2O3") AnnotationAssertion( "InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1") AnnotationAssertion( "GRTOGORTSDXSFK-XJTZBENFSA-N") AnnotationAssertion( "352.434") AnnotationAssertion( "352.17869") AnnotationAssertion( "[H][C@]12CN3CCC4=C(NC5=C4C=CC=C5)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:483-04-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:483-04-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:483-04-5") AnnotationAssertion( "KEGG:C09024") AnnotationAssertion( "KEGG:D08470") AnnotationAssertion( "KNApSAcK:C00001678") AnnotationAssertion( "LINCS:LSM-15373") AnnotationAssertion( "PDBeChem:AJN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15930738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19151732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24237015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25555909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26983347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27584856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4387608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6091834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6128043") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:97268") AnnotationAssertion( "Wikipedia:Ajmalicine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ajmalicine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(19alpha)-16,17-didehydro-19-methyl-oxayohimban-16-carboxylic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Circolene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cristanyl") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Duxil") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lamuran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sarpan") AnnotationAssertion(Annotation( "ChemIDplus") "ajmalicin") AnnotationAssertion(Annotation( "ChemIDplus") "delta-yohimbine") AnnotationAssertion(Annotation( "ChEBI") "methyl (4S,4aR,13bS,14aS)-4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "raubasine") AnnotationAssertion( "CHEBI:2524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ajmalicine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxyflavanone) AnnotationAssertion( "A member of the class of flavanones that consists of flavanone with one or more methoxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxyflavanones") AnnotationAssertion( "CHEBI:25240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxyflavanone") SubClassOf( ) SubClassOf( ) # Class: (methoxyflavone) AnnotationAssertion( "Any member of the class of flavones with at least one methoxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxyflavones") AnnotationAssertion( "CHEBI:25241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxyflavone") SubClassOf( ) SubClassOf( ) # Class: (methyl ester) AnnotationAssertion( "Any carboxylic ester resulting from the formal condensation of a carboxy group with methanol.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "COC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid methyl esters") AnnotationAssertion( "CHEBI:25248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylbenzoic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methylbenzoic acids") AnnotationAssertion( "CHEBI:25280") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylbenzoic acid") SubClassOf( ) # Class: (methylnaphthalenes) AnnotationAssertion( "Any naphthalene carrying one or more methyl substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylnaphthalenes") SubClassOf( ) # Class: (alosetron) AnnotationAssertion( "A pyrido[4,3-b]indole compound having a 5-methyl-1H-imidazol-4-ylmethyl group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18N4O") AnnotationAssertion( "InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)") AnnotationAssertion( "JSWZEAMFRNKZNL-UHFFFAOYSA-N") AnnotationAssertion( "294.35100") AnnotationAssertion( "294.14806") AnnotationAssertion( "Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7140558") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122852-42-0") AnnotationAssertion(Annotation( "DrugBank") "CAS:122852-42-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:122852-42-0") AnnotationAssertion( "DrugBank:DB00969") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:129") AnnotationAssertion( "KEGG:D07129") AnnotationAssertion( "LINCS:LSM-5576") AnnotationAssertion( "Patent:EP306323") AnnotationAssertion( "Patent:US5360800") AnnotationAssertion( "Wikipedia:Alosetron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido(4,3-b)indol-1-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alosetron") AnnotationAssertion( "CHEBI:253342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alosetron") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylpyridines) AnnotationAssertion( "Any member of the class of pyridines that carries at least one methyl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylpyridines") SubClassOf( ) # Class: (methyltetrahydrofolate) AnnotationAssertion( "A group of heterocyclic compounds based on the N-methylated 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methyltetrahydrofolates") AnnotationAssertion( "CHEBI:25345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyltetrahydrofolate") SubClassOf( ) # Class: (methylxanthine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methylxanthines") AnnotationAssertion( "CHEBI:25348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylxanthine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mineralocorticoid) AnnotationAssertion( "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mineralocorticoids") AnnotationAssertion( "CHEBI:25354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mineralocorticoid") SubClassOf( ) # Class: (mitochondrial respiratory-chain inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial electron transport chain inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial electron-transport chain inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial respiratory chain inhibitors") AnnotationAssertion( "CHEBI:25355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mitochondrial respiratory-chain inhibitor") SubClassOf( ) # Class: (mitomycin) AnnotationAssertion( "A family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19777135") AnnotationAssertion( "Wikipedia:Mitomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mitomycins") AnnotationAssertion( "CHEBI:25357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mitomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (molecule) AnnotationAssertion( "Any polyatomic entity that is an electrically neutral entity consisting of more than one atom.") AnnotationAssertion(Annotation( "IUPAC") "molecule") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Molekuel") AnnotationAssertion(Annotation( "IUPAC") "molecula") AnnotationAssertion(Annotation( "IUPAC") "molecules") AnnotationAssertion(Annotation( "IUPAC") "neutral molecular compounds") AnnotationAssertion( "CHEBI:25367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molecule") SubClassOf( ) # Class: (monoamine molecular messenger) AnnotationAssertion( "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monamines") AnnotationAssertion(Annotation( "ChEBI") "monoamines") AnnotationAssertion( "CHEBI:25375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoamine molecular messenger") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoalkyl phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoalkyl phosphates") AnnotationAssertion( "CHEBI:25381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoalkyl phosphate") SubClassOf( ) # Class: (monocarboxylic acid) AnnotationAssertion( "An oxoacid containing a single carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocarboxylic acids") AnnotationAssertion( "CHEBI:25384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monohydroxyacetophenone) AnnotationAssertion( "A hydroxyacetophenone carrying at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxyacetophenones") AnnotationAssertion( "CHEBI:25387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxyacetophenone") SubClassOf( ) # Class: (monohydroxybenzoate) AnnotationAssertion( "A hydroxybenzoate carrying a single hydroxy substituent at unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxybenzoates") AnnotationAssertion( "CHEBI:25388") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxybenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monohydroxybenzoic acid) AnnotationAssertion( "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxybenzoic acids") AnnotationAssertion( "CHEBI:25389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxybenzoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthols) AnnotationAssertion( "Any hydroxynaphthalene derivative that has a single hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthols") SubClassOf( ) # Class: (cresol) AnnotationAssertion( "A hydroxytoluene that consists of toluene carrying a single hydroxy substituent at any position. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O") AnnotationAssertion( "108.138") AnnotationAssertion( "108.05751") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1319-77-3") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:cresol") AnnotationAssertion( "Wikipedia:Cresol") AnnotationAssertion(Annotation( "ChEBI") "cresol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxytoluole") AnnotationAssertion(Annotation( "ChEBI") "Kresol") AnnotationAssertion(Annotation( "ChemIDplus") "Kresole") AnnotationAssertion(Annotation( "ChEBI") "acide cresylique") AnnotationAssertion(Annotation( "ChemIDplus") "cresols") AnnotationAssertion(Annotation( "ChemIDplus") "cresylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxymethylbenzene") AnnotationAssertion(Annotation( "ChEBI") "hydroxytoluene") AnnotationAssertion(Annotation( "ChemIDplus") "mixed cresols") AnnotationAssertion( "CHEBI:25399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cresol") SubClassOf( ) SubClassOf( ) # Class: (monomethoxyflavone) AnnotationAssertion( "Any methoxyflavone with a single methoxy substituent.") AnnotationAssertion(Annotation( "ChEBI") "monomethoxyflavone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monomethoxyflavones") AnnotationAssertion( "CHEBI:25401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monomethoxyflavone") SubClassOf( ) # Class: (monoterpene ketone) AnnotationAssertion( "A terpene ketone derived from a monoterpene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoterpene ketones") AnnotationAssertion( "CHEBI:25408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoterpene ketone") SubClassOf( ) # Class: (monoterpenoid) AnnotationAssertion( "Any terpenoid derived from a monoterpene. The term includes compounds in which the C10 skeleton of the parent monoterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMPR0102") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoterpenoids") AnnotationAssertion( "CHEBI:25409") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoterpenols) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25411") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoterpenols") SubClassOf( ) # Class: (monounsaturated fatty acid) AnnotationAssertion( "Any fatty acid with one double or triple bond in the fatty acid chain and singly bonded carbon atoms in the rest of the chain. MUFAs have positive effects on the cardiovascular system, and in diabetes treatment.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10584045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12936956") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MUFA") AnnotationAssertion(Annotation( "ChEBI") "MUFAs") AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acids") AnnotationAssertion( "CHEBI:25413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monounsaturated fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoatomic monocation) AnnotationAssertion( "+1") AnnotationAssertion( "0.00000") AnnotationAssertion( "[*+]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic monocations") AnnotationAssertion(Annotation( "ChEBI") "monovalent inorganic cations") AnnotationAssertion( "CHEBI:25414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic monocation") SubClassOf( ) # Class: (morphinane alkaloid) AnnotationAssertion( "An isoquinoline alkaloid based on a morphinan skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "morphinane alkaloids") AnnotationAssertion( "CHEBI:25418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morphinane alkaloid") SubClassOf( ) # Class: (monoatomic polycation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic polycations") AnnotationAssertion(Annotation( "ChEBI") "multivalent inorganic cations") AnnotationAssertion( "CHEBI:25430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic polycation") SubClassOf( ) # Class: (mutagen) AnnotationAssertion( "An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.") AnnotationAssertion( "Wikipedia:Mutagen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mutagene") AnnotationAssertion(Annotation( "ChEBI") "mutagenes") AnnotationAssertion(Annotation( "ChEBI") "mutagenic agent") AnnotationAssertion(Annotation( "ChEBI") "mutageno") AnnotationAssertion(Annotation( "ChEBI") "mutagenos") AnnotationAssertion(Annotation( "ChEBI") "mutagens") AnnotationAssertion( "CHEBI:25435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mutagen") SubClassOf( ) # Class: (mycotoxin) AnnotationAssertion( "Poisonous substance produced by fungi.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fungal toxins") AnnotationAssertion(Annotation( "ChEBI") "mycotoxins") AnnotationAssertion( "CHEBI:25442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mycotoxin") SubClassOf( ) SubClassOf( ) # Class: (myo-inositol hexakisphosphates) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol hexakisphosphates") SubClassOf( ) # Class: (myo-inositol phosphate) AnnotationAssertion( "An inositol phosphate in which the inositol component has myo-configuration.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1694860") AnnotationAssertion(Annotation( "ChEBI") "myo-inositol phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "myo inositol phosphates") AnnotationAssertion(Annotation( "ChEBI") "myo-inositol phosphates") AnnotationAssertion( "CHEBI:25448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthalenemonosulfonate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenemonosulfonate") SubClassOf( ) # Class: (naphthalenes) AnnotationAssertion( "Any benzenoid aromatic compound having a skeleton composed of two ortho-fused benzene rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenes") SubClassOf( ) SubClassOf( ) # Class: (naphthalenesulfonate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenesulfonate") SubClassOf( ) # Class: (naphthoquinone) AnnotationAssertion( "A polycyclic aromatic ketone metabolite of naphthalene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthoquinones") AnnotationAssertion( "CHEBI:25481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthoquinone") SubClassOf( ) # Class: (naphthoate) AnnotationAssertion( "0") AnnotationAssertion( "C11H7O2") AnnotationAssertion( "171.172") AnnotationAssertion( "171.04460") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalenecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthoic acid) AnnotationAssertion( "An aromatic carboxylic acid that consists of a naphthalene skeleton substituted by one or more carboxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C11H8O2") AnnotationAssertion( "172.180") AnnotationAssertion( "172.05243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalenecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25483") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (albuterol) AnnotationAssertion( "A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD).") AnnotationAssertion( "0") AnnotationAssertion( "C13H21NO3") AnnotationAssertion( "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3") AnnotationAssertion( "NDAUXUAQIAJITI-UHFFFAOYSA-N") AnnotationAssertion( "239.31070") AnnotationAssertion( "239.15214") AnnotationAssertion( "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18559-94-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:18559-94-9") AnnotationAssertion( "DrugBank:DB01001") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:105") AnnotationAssertion( "HMDB:HMDB0001937") AnnotationAssertion( "KEGG:D02147") AnnotationAssertion( "LINCS:LSM-5178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8267204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9847435") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2213614") AnnotationAssertion( "Wikipedia:Albuterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Albuterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Proventil") AnnotationAssertion(Annotation( "ChemIDplus") "Salbutamol") AnnotationAssertion( "CHEBI:2549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "albuterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nematicide) AnnotationAssertion( "A substance used to destroy pests of the phylum Nematoda (roundworms).") AnnotationAssertion( "Wikipedia:Nematicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nematicides") AnnotationAssertion(Annotation( "ChEBI") "nematocide") AnnotationAssertion(Annotation( "ChEBI") "nematocides") AnnotationAssertion( "CHEBI:25491") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nematicide") SubClassOf( ) # Class: (neohesperidoside) AnnotationAssertion( "A glycoside containing alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue as the sugar unit.") AnnotationAssertion(Annotation( "ChEBI") "neohesperidoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neohesperidosides") AnnotationAssertion( "CHEBI:25495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neohesperidoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neurotransmitter) AnnotationAssertion( "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell.") AnnotationAssertion( "Wikipedia:Neurotransmitter") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neurotransmitters") AnnotationAssertion( "CHEBI:25512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurotransmitter") SubClassOf( ) # Class: (neutral glycosphingolipid) AnnotationAssertion( "Any glycosphingolipid containing unsubstituted glycosyl moieties.") AnnotationAssertion( "CHEBI:7543") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neutral glycosphingolipids") AnnotationAssertion( "CHEBI:25513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neutral glycosphingolipid") SubClassOf( ) # Class: (nickel cation) AnnotationAssertion( "Ni") AnnotationAssertion( "58.693") AnnotationAssertion( "57.93534") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nickel cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "Ni cation") AnnotationAssertion(Annotation( "ChEBI") "nickel cations") AnnotationAssertion( "CHEBI:25516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NAD(P)) AnnotationAssertion( "A coenzyme that may be NAD or NADP.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD(P)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nicotinamide nucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide nucleotides") AnnotationAssertion( "CHEBI:25527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinamide nucleotide") SubClassOf( ) # Class: (pyridinecarboxamide) AnnotationAssertion( "A member of the class of pyridines that is a substituted pyridine in which at least one of the substituents is a carboxamide or N-substituted caraboxamide group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinecarboxamides") AnnotationAssertion( "CHEBI:25529") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (nicotinic acid nucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nicotinic acid nucleotides") AnnotationAssertion( "CHEBI:25534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinic acid nucleotide") SubClassOf( ) # Class: (neonicotinoid insectide) AnnotationAssertion( "A class of neuro-active insecticides that act at the nicotinic acetylcholine receptor.") AnnotationAssertion( "CHEBI:25498") AnnotationAssertion( "Wikipedia:Neonicotinoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neonicotinoid insectides") AnnotationAssertion(Annotation( "ChEBI") "nicotinoid insectide") AnnotationAssertion(Annotation( "ChEBI") "nicotinoid insectides") AnnotationAssertion( "CHEBI:25540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neonicotinoid insectide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (nitrites) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrites") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen atom) AnnotationAssertion( "0") AnnotationAssertion( "N") AnnotationAssertion( "14.007") AnnotationAssertion( "14.00307") AnnotationAssertion( "WebElements:N") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "7N") AnnotationAssertion(Annotation( "IUPAC") "N") AnnotationAssertion(Annotation( "ChEBI") "Stickstoff") AnnotationAssertion(Annotation( "IUPAC") "azote") AnnotationAssertion(Annotation( "ChEBI") "nitrogen") AnnotationAssertion(Annotation( "ChEBI") "nitrogeno") AnnotationAssertion( "CHEBI:25555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organonitrogen heterocyclic antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organonitrogen heterocyclic antibiotics") AnnotationAssertion( "CHEBI:25558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organonitrogen heterocyclic antibiotic") SubClassOf( ) SubClassOf( ) # Class: (nitroglycerol) AnnotationAssertion( "A nitrate ester that is glycerol in which nitro group(s) replace the hydrogen(s) attached to one or more of the hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitroglycerols") AnnotationAssertion( "CHEBI:25560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroglycerol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrophenol) AnnotationAssertion( "Any member of the class of phenols or substituted phenols carrying at least 1 nitro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrophenols") AnnotationAssertion( "CHEBI:25562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrophenol") SubClassOf( ) SubClassOf( ) # Class: (nitrous acid) AnnotationAssertion( "0") AnnotationAssertion( "HNO2") AnnotationAssertion( "InChI=1S/HNO2/c2-1-3/h(H,2,3)") AnnotationAssertion( "IOVCWXUNBOPUCH-UHFFFAOYSA-N") AnnotationAssertion( "47.01348") AnnotationAssertion( "47.00073") AnnotationAssertion( "[H]ON=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-77-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7782-77-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:983") AnnotationAssertion( "KEGG:C00088") AnnotationAssertion( "PDBeChem:NO2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxonitric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen dioxonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidooxidonitrogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrous acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HNO2") AnnotationAssertion(Annotation( "IUPAC") "[NO(OH)]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nitrosyl hydroxide") AnnotationAssertion( "CHEBI:25567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonmetal atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nonmetal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Nichtmetall") AnnotationAssertion(Annotation( "ChEBI") "Nichtmetalle") AnnotationAssertion(Annotation( "ChEBI") "no metal") AnnotationAssertion(Annotation( "ChEBI") "no metales") AnnotationAssertion(Annotation( "ChEBI") "non-metal") AnnotationAssertion(Annotation( "ChEBI") "non-metaux") AnnotationAssertion(Annotation( "ChEBI") "nonmetal") AnnotationAssertion(Annotation( "ChEBI") "nonmetals") AnnotationAssertion( "CHEBI:25585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonmetal atom") SubClassOf( ) # Class: (nucleotide-(amino alcohol)s) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleotide-(amino alcohol)s") SubClassOf( ) SubClassOf( ) # Class: (nucleoside antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside antibiotic") SubClassOf( ) # Class: (nucleoside phosphate) AnnotationAssertion( "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates.") AnnotationAssertion( "KEGG:C01329") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NMP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside monophosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside phosphates") AnnotationAssertion( "CHEBI:25608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecadienoate) AnnotationAssertion( "A long-chain, unsaturated fatty acid anion formed by deprotonation of the carboxy group of any octadecadienoic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H31O2") AnnotationAssertion( "279.4393") AnnotationAssertion( "279.23241") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecadienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecadienoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecadienoic acid) AnnotationAssertion( "Any straight-chain, C18 polyunsaturated fatty acid having two C=C double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C18H32O2") AnnotationAssertion( "280.446") AnnotationAssertion( "280.24023") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26764-25-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6794350") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecadienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "18:2") AnnotationAssertion(Annotation( "ChEBI") "C18:2") AnnotationAssertion(Annotation( "ChEBI") "FA (18:2)") AnnotationAssertion( "CHEBI:25627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecadienoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecanoate) AnnotationAssertion( "A fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H35O2") AnnotationAssertion( "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1") AnnotationAssertion( "QIQXTHQIDYTFRH-UHFFFAOYSA-M") AnnotationAssertion( "283.470") AnnotationAssertion( "283.26425") AnnotationAssertion( "C(CCCCCCCCCC)CCCCCCC(=O)[O-]") AnnotationAssertion( "CHEBI:231588") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3590530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:646-29-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:344065") AnnotationAssertion( "KEGG:C01530") AnnotationAssertion( "MetaCyc:STEARIC_ACID") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16401590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19184617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3180776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7452460") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3590530") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecanoate") AnnotationAssertion(Annotation( "UniProt") "octadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]16-COO(-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Stearate") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "stearate") AnnotationAssertion(Annotation( "ChemIDplus") "stearic acid, ion(1-)") AnnotationAssertion( "CHEBI:25629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecatrienoic acid) AnnotationAssertion( "Any trienoic fatty acid having eighteen carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C18H30O2") AnnotationAssertion( "278.430") AnnotationAssertion( "278.22458") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecatrienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "18:3") AnnotationAssertion(Annotation( "ChEBI") "C18:3") AnnotationAssertion(Annotation( "ChEBI") "Octadecatriensaeure") AnnotationAssertion( "CHEBI:25633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecatrienoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecenoic acid) AnnotationAssertion( "Any member of the group of C18 monounsaturated fatty acids with the double bond located at any position in the chain.") AnnotationAssertion( "0") AnnotationAssertion( "C18H34O2") AnnotationAssertion( "282.462") AnnotationAssertion( "282.25588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18832207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19106329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7276754") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadienol) AnnotationAssertion( "A primary alcohol that is octanol consisting of two double bonds at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "octadienols") AnnotationAssertion( "CHEBI:25639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadienol") SubClassOf( ) SubClassOf( ) # Class: (octanoate) AnnotationAssertion( "A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H15O2") AnnotationAssertion( "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1") AnnotationAssertion( "WWZKQHOCKIZLMA-UHFFFAOYSA-M") AnnotationAssertion( "143.204") AnnotationAssertion( "143.10775") AnnotationAssertion( "C(CCCCCC)C(=O)[O-]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588079") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-81-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11983812") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3588079") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0047") AnnotationAssertion(Annotation( "ChemIDplus") "octanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octanoate") AnnotationAssertion(Annotation( "UniProt") "octanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-heptanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "CH3-[CH2]6-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "caprilate") AnnotationAssertion(Annotation( "ChEBI") "caprylate") AnnotationAssertion(Annotation( "ChEBI") "n-caprylate") AnnotationAssertion(Annotation( "ChEBI") "n-octanoate") AnnotationAssertion(Annotation( "ChEBI") "n-octoate") AnnotationAssertion(Annotation( "ChEBI") "n-octylate") AnnotationAssertion(Annotation( "ChemIDplus") "octanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "octylate") AnnotationAssertion( "CHEBI:25646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alendronate sodium trihydrate) AnnotationAssertion( "A hydride that is the trihydrate of alendronate sodium") AnnotationAssertion( "0") AnnotationAssertion( "C4H12NO7P2.3H2O.Na") AnnotationAssertion( "C4H18NNaO10P2") AnnotationAssertion( "InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1") AnnotationAssertion( "DCSBSVSZJRSITC-UHFFFAOYSA-M") AnnotationAssertion( "325.12370") AnnotationAssertion( "325.03036") AnnotationAssertion( "O.O.O.[Na+].NCCCC(O)(P(O)(O)=O)P(O)([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121268-17-5") AnnotationAssertion( "DrugBank:DB00630") AnnotationAssertion( "KEGG:D00939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19539104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25607347") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13434693") AnnotationAssertion( "Wikipedia:Alendronic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate trihydrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adronat") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Alendros") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Arendal") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fosamax") AnnotationAssertion(Annotation( "ChemIDplus") "Monosodium (4-amino-1-hydroxybutylidene)bisphosphonate trihydrate") AnnotationAssertion( "CHEBI:2566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alendronate sodium trihydrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleandomycins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleandomycins") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alendronic acid) AnnotationAssertion( "A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H13NO7P2") AnnotationAssertion( "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)") AnnotationAssertion( "OGSPWJRAVKPPFI-UHFFFAOYSA-N") AnnotationAssertion( "249.09600") AnnotationAssertion( "249.01673") AnnotationAssertion( "NCCCC(O)(P(O)(O)=O)P(O)(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2275403") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66376-36-1") AnnotationAssertion( "DrugBank:DB00630") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:112") AnnotationAssertion( "HMDB:HMDB0001915") AnnotationAssertion( "KEGG:C07752") AnnotationAssertion( "KEGG:D07119") AnnotationAssertion( "LINCS:LSM-5831") AnnotationAssertion( "MetaCyc:ALENDRONATE") AnnotationAssertion( "PDBeChem:AHD") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12657258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16626694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19630066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24676887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25315260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25442070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25445446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25461393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25577217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25592133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25595570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25603732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25619515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25636638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25639838") AnnotationAssertion( "Patent:BE903519") AnnotationAssertion( "Patent:US4705651") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2275403") AnnotationAssertion( "Wikipedia:Alendronic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alendronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(4-Amino-1-hydroxybutylidene)bisphosphonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alendronate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide alendronique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido alendronico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum alendronicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alendronic acid") AnnotationAssertion( "CHEBI:2567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alendronic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oligopeptide) AnnotationAssertion( "A peptide containing a relatively small number of amino acids.") AnnotationAssertion( "CHEBI:7755") AnnotationAssertion( "Wikipedia:Oligopeptide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oligopeptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Oligopeptid") AnnotationAssertion(Annotation( "ChEBI") "oligopeptido") AnnotationAssertion( "CHEBI:25676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oligopeptide") SubClassOf( ) # Class: (omega-3 fatty acid) AnnotationAssertion( "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the omega-3 position, i.e., the third bond from the methyl end of the fatty acid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15129302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15253883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15555528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16741195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19154523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19439966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21975796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23643471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24012777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24128563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24172034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24240437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24246761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24281905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24401220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24418228") AnnotationAssertion( "Wikipedia:Omega-3_fatty_acid") AnnotationAssertion(Annotation( "ChEBI") "omega-3 fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "n-3 fatty acid") AnnotationAssertion(Annotation( "ChEBI") "n-3 fatty acids") AnnotationAssertion(Annotation( "ChEBI") "omega-3 fatty acids") AnnotationAssertion( "CHEBI:25681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-3 fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alfentanil) AnnotationAssertion( "A member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C21H32N6O3") AnnotationAssertion( "InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3") AnnotationAssertion( "IDBPHNDTYPBSNI-UHFFFAOYSA-N") AnnotationAssertion( "416.51720") AnnotationAssertion( "416.25359") AnnotationAssertion( "CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1188293") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71195-58-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71195-58-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:71195-58-9") AnnotationAssertion( "DrugBank:DB00802") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:114") AnnotationAssertion( "HMDB:HMDB0014940") AnnotationAssertion( "KEGG:C08005") AnnotationAssertion( "KEGG:D07122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11240593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11999595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16621415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23446076") AnnotationAssertion( "Patent:DE2819873") AnnotationAssertion( "Patent:US2014005223") AnnotationAssertion( "Patent:US4167574") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1188293") AnnotationAssertion( "Wikipedia:Alfentanil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Alfentanyl") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alfentanil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "alfentanilum") AnnotationAssertion( "CHEBI:2569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alfentanil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heteromonocyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heteromonocyclic compounds") AnnotationAssertion( "CHEBI:25693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heteromonocyclic compound") SubClassOf( ) SubClassOf( ) # Class: (organic anion) AnnotationAssertion( "Any organic ion with a net negative charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic anions") AnnotationAssertion( "CHEBI:25696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic anion") SubClassOf( ) SubClassOf( ) # Class: (organic cation) AnnotationAssertion( "Any organic ion with a net positive charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic cations") AnnotationAssertion( "CHEBI:25697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic cation") SubClassOf( ) SubClassOf( ) # Class: (ether) AnnotationAssertion( "An organooxygen compound with formula ROR, where R is not hydrogen.") AnnotationAssertion( "0") AnnotationAssertion( "OR2") AnnotationAssertion( "15.99940") AnnotationAssertion( "15.99491") AnnotationAssertion( "[*]O[*]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethers") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethers") AnnotationAssertion( "CHEBI:25698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ether") SubClassOf( ) # Class: (organic ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic ions") AnnotationAssertion( "CHEBI:25699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic ion") SubClassOf( ) SubClassOf( ) # Class: (organic oxide) AnnotationAssertion( "An oxide in which the oxygen atom is bonded to a carbon atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic oxides") AnnotationAssertion( "CHEBI:25701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic oxide") SubClassOf( ) SubClassOf( ) # Class: (organic peroxide) AnnotationAssertion( "Compounds of structure ROOR' in which R and R' are organic groups.") AnnotationAssertion( "0") AnnotationAssertion( "O2R2") AnnotationAssertion( "31.999") AnnotationAssertion( "31.98983") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic peroxides") AnnotationAssertion(Annotation( "IUPAC") "peroxides") AnnotationAssertion( "CHEBI:25702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic peroxide") SubClassOf( ) SubClassOf( ) # Class: (organic phosphate) AnnotationAssertion( "Wikipedia:Organophosphate") AnnotationAssertion(Annotation( "ChEBI") "organic phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic phosphate ester") AnnotationAssertion(Annotation( "ChEBI") "organic phosphate esters") AnnotationAssertion(Annotation( "ChEBI") "organic phosphates") AnnotationAssertion(Annotation( "ChEBI") "organophosphate ester") AnnotationAssertion(Annotation( "ChEBI") "organophosphate esters") AnnotationAssertion( "CHEBI:25703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (organic sulfate) AnnotationAssertion( "Compounds of the general formula SO3HOR where R is an organyl group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic sulfates") AnnotationAssertion( "CHEBI:25704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organochlorine insecticide) AnnotationAssertion( "Any organochlorine pesticide that has been used as an insecticide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Organochlorinsektizid") AnnotationAssertion(Annotation( "ChEBI") "chlororganische Insektizide") AnnotationAssertion(Annotation( "ChEBI") "organochloride insecticide") AnnotationAssertion(Annotation( "ChEBI") "organochloride insecticides") AnnotationAssertion(Annotation( "ChEBI") "organochlorine insecticides") AnnotationAssertion( "CHEBI:25705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organochlorine insecticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organomercury compound) AnnotationAssertion( "A compound containing at least one carbon-mercury bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organomercury compounds") AnnotationAssertion( "CHEBI:25706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organomercury compound") SubClassOf( ) SubClassOf( ) # Class: (organometallic compound) AnnotationAssertion( "A compound having bonds between one or more metal atoms and one or more carbon atoms of an organyl group.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "organometallic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metalloorganic compounds") AnnotationAssertion(Annotation( "ChEBI") "metalloorganics") AnnotationAssertion(Annotation( "ChEBI") "metalorganic compounds") AnnotationAssertion(Annotation( "ChEBI") "organometallics") AnnotationAssertion( "CHEBI:25707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organometallic compound") SubClassOf( ) # Class: (aliphatic alcohol) AnnotationAssertion( "An alcohol derived from an aliphatic compound.") AnnotationAssertion( "0") AnnotationAssertion( "HOR") AnnotationAssertion( "17.007") AnnotationAssertion( "17.00274") AnnotationAssertion( "O*") AnnotationAssertion( "KEGG:C02525") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aliphatic alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aliphatic alcohols") AnnotationAssertion(Annotation( "UniProt") "an aliphatic alcohol") AnnotationAssertion( "CHEBI:2571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic alcohol") SubClassOf( ) # Class: (organophosphorus compound) AnnotationAssertion( "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters.") AnnotationAssertion( "Wikipedia:Organophosphorus_compound") AnnotationAssertion(Annotation( "ChEBI") "organophosphorus compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphorus compounds") AnnotationAssertion( "CHEBI:25710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphorus compound") SubClassOf( ) SubClassOf( ) # Class: (organophosphorus insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphorus insecticides") AnnotationAssertion( "CHEBI:25711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphorus insecticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organoselenium compound) AnnotationAssertion( "An organoselenium compound is a compound containing at least one carbon-selenium bond.") AnnotationAssertion(Annotation( "ChEBI") "organoselenium compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organoselenium compounds") AnnotationAssertion( "CHEBI:25712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoselenium compound") SubClassOf( ) SubClassOf( ) # Class: (organosilicon compound) AnnotationAssertion( "An organosilicon compound is a compound containing at least one carbon-silicon bond.") AnnotationAssertion(Annotation( "ChEBI") "organosilicon compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosilicon compounds") AnnotationAssertion(Annotation( "ChEBI") "silicoorganic compounds") AnnotationAssertion( "CHEBI:25713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosilicon compound") SubClassOf( ) SubClassOf( ) # Class: (organothiophosphate insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphorothioate insecticide") AnnotationAssertion(Annotation( "ChEBI") "organothiophosphate insecticides") AnnotationAssertion( "CHEBI:25715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organothiophosphate insecticide") SubClassOf( ) # Class: (organothiophosphorus compound) AnnotationAssertion( "An organothiophosphorus compound is an organophosphorus compound which contains a phosphorus-sulfur bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organothiophosphorus compounds") AnnotationAssertion( "CHEBI:25716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organothiophosphorus compound") SubClassOf( ) SubClassOf( ) # Class: (osmolyte) AnnotationAssertion( "A solute used by a cell under water stress to maintain cell volume.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "osmolytes") AnnotationAssertion( "CHEBI:25728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "osmolyte") SubClassOf( ) # Class: (oxide) AnnotationAssertion( "An oxide is a chemical compound of oxygen with other chemical elements.") AnnotationAssertion(Annotation( "ChEBI") "oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxides") AnnotationAssertion( "CHEBI:25741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxide") SubClassOf( ) SubClassOf( ) # Class: (oxime) AnnotationAssertion( "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes.") AnnotationAssertion( "0") AnnotationAssertion( "CHNOR2") AnnotationAssertion( "43.02470") AnnotationAssertion( "43.00581") AnnotationAssertion( "O\\N=C(\\[*])[*]") AnnotationAssertion(Annotation( "IUPAC") "oxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oximes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oximes") AnnotationAssertion( "CHEBI:25750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxime") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo-5beta-cholanic acid) AnnotationAssertion(Annotation( "ChEBI") "oxo-5beta-cholanic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo-5beta-cholanic acids") AnnotationAssertion( "CHEBI:25753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo-5beta-cholanic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo carboxylic acid) AnnotationAssertion( "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxo carboxylic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "oxo acids") AnnotationAssertion(Annotation( "ChEBI") "oxo carboxylic acids") AnnotationAssertion( "CHEBI:25754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo carboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxopentanoates) AnnotationAssertion( "The conjugate base of any oxopentanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H7O3") AnnotationAssertion( "115.107") AnnotationAssertion( "115.03952") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxopentanoates") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxopentanoic acid) AnnotationAssertion( "A C5 fatty acid carrying an oxo group at any position.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O3") AnnotationAssertion( "116.115") AnnotationAssertion( "116.04734") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxopentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxovaleric acid") AnnotationAssertion( "CHEBI:25799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxopentanoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (unsaturated fatty acid anion) AnnotationAssertion( "Any fatty acid anion containing at least one C-C unsaturated bond; formed by deprotonation of the carboxylic acid moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:2580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "unsaturated fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxoproline) AnnotationAssertion( "A pyrrolidinemonocarboxylic acid consisting of proline bearing a single oxo substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C5H7NO3") AnnotationAssertion( "129.114") AnnotationAssertion( "129.04259") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxoproline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxoproline") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (oxygen atom) AnnotationAssertion( "0") AnnotationAssertion( "O") AnnotationAssertion( "InChI=1S/O") AnnotationAssertion( "QVGXLLKOCUKJST-UHFFFAOYSA-N") AnnotationAssertion( "15.99940") AnnotationAssertion( "15.99491") AnnotationAssertion( "[O]") AnnotationAssertion( "KEGG:C00007") AnnotationAssertion( "WebElements:O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxygen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "8O") AnnotationAssertion(Annotation( "IUPAC") "O") AnnotationAssertion(Annotation( "ChEBI") "Sauerstoff") AnnotationAssertion(Annotation( "ChEBI") "oxigeno") AnnotationAssertion(Annotation( "ChEBI") "oxygen") AnnotationAssertion(Annotation( "ChEBI") "oxygene") AnnotationAssertion( "CHEBI:25805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxygen atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxygen molecular entity) AnnotationAssertion(Annotation( "ChEBI") "oxygen molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxygen molecular entities") AnnotationAssertion( "CHEBI:25806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxygen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organooxygen heterocyclic antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organooxygen heterocyclic antibiotic") SubClassOf( ) # Class: (oxopurine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxopurines") AnnotationAssertion( "CHEBI:25810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxopurine") SubClassOf( ) # Class: (p-menthane) AnnotationAssertion( "0") AnnotationAssertion( "C10H20") AnnotationAssertion( "InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3") AnnotationAssertion( "CFJYNSNXFXLKNS-UHFFFAOYSA-N") AnnotationAssertion( "140.26580") AnnotationAssertion( "140.15650") AnnotationAssertion( "CC1CCC(CC1)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900617") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-82-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-82-1") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090000") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(propan-2-yl)cyclohexane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "p-menthane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-isopropyl-4-methylcyclohexane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-4-(1-methylethyl)-cyclohexane") AnnotationAssertion(Annotation( "ChEBI") "p-Menthan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "para-menthane") AnnotationAssertion( "CHEBI:25826") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-menthane") SubClassOf( ) SubClassOf( ) # Class: (p-quinones) AnnotationAssertion( "A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "p-quinone") AnnotationAssertion(Annotation( "ChEBI") "para-quinones") AnnotationAssertion( "CHEBI:25830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-quinones") SubClassOf( ) # Class: (hexadecanoate ester) AnnotationAssertion( "A fatty acid ester obtained by condensation of the carboxy group of palmitic acid with a hydroxy group of an alcohol or phenol.") AnnotationAssertion( "0") AnnotationAssertion( "C16H31O2R") AnnotationAssertion( "255.417") AnnotationAssertion( "255.23241") AnnotationAssertion( "C(CCCCCCCCCC)CCCCC(O*)=O") AnnotationAssertion(Annotation( "UniProt") "hexadecanoate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexadecanoate esters") AnnotationAssertion(Annotation( "ChEBI") "palmitate ester") AnnotationAssertion(Annotation( "ChEBI") "palmitate esters") AnnotationAssertion(Annotation( "ChEBI") "palmitic acid ester") AnnotationAssertion(Annotation( "ChEBI") "palmitic acid esters") AnnotationAssertion( "CHEBI:25835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (practolol) AnnotationAssertion( "N-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22N2O3") AnnotationAssertion( "InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)") AnnotationAssertion( "DURULFYMVIFBIR-UHFFFAOYSA-N") AnnotationAssertion( "266.33610") AnnotationAssertion( "266.16304") AnnotationAssertion( "CC(C)NCC(O)COc1ccc(NC(C)=O)cc1") AnnotationAssertion( "CHEBI:101380") AnnotationAssertion( "CHEBI:8348") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6673-35-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6673-35-4") AnnotationAssertion( "DrugBank:DB01297") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3486") AnnotationAssertion( "HMDB:HMDB0015411") AnnotationAssertion( "KEGG:C11696") AnnotationAssertion( "KEGG:D05587") AnnotationAssertion( "LINCS:LSM-1531") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6827543") AnnotationAssertion( "Patent:US3408387") AnnotationAssertion( "Wikipedia:Practolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-practolol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-acetamidophenoxy)-3-isopropylamino-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(2-hydroxy-3-(isopropylamino)propoxy)acetanilide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)phenyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "practolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "practololum") AnnotationAssertion( "CHEBI:258351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "practolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pantothenic acids) AnnotationAssertion( "A class of amides formed from pantoic acid and beta-alanine and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantothenic acids") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillanic acids) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillanic acids") SubClassOf( ) SubClassOf( ) # Class: (pentacyclic triterpenoid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentacyclic triterpenoids") AnnotationAssertion( "CHEBI:25872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentacyclic triterpenoid") SubClassOf( ) SubClassOf( ) # Class: (pentadienoic acid) AnnotationAssertion( "Any 5-carbon fatty acid containing two double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6O2") AnnotationAssertion( "98.100") AnnotationAssertion( "98.03678") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentadienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "butadiene-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "butadiene-1-carboxylic acids") AnnotationAssertion( "CHEBI:25876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentadienoic acid") SubClassOf( ) SubClassOf( ) # Class: (pentahydroxyflavone) AnnotationAssertion( "A hydroxyflavone substituted by five hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentahydroxyflavones") AnnotationAssertion( "CHEBI:25883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentahydroxyflavone") SubClassOf( ) # Class: (pentitol) AnnotationAssertion( "An alditol obtained by reduction of any pentose.") AnnotationAssertion(Annotation( "ChEBI") "pentitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentitols") AnnotationAssertion( "CHEBI:25899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentitol") SubClassOf( ) # Class: (aldopentose phosphate) AnnotationAssertion(Annotation( "ChEBI") "aldopentose phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldopentose phosphates") AnnotationAssertion( "CHEBI:25900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldopentose phosphate") SubClassOf( ) SubClassOf( ) # Class: (pentose) AnnotationAssertion( "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose).") AnnotationAssertion(Annotation( "ChEBI") "pentose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentoses") AnnotationAssertion( "CHEBI:25901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentose") SubClassOf( ) # Class: (peptide antibiotic) AnnotationAssertion( "A chemically diverse class of peptides that exhibit antimicrobial properties.") AnnotationAssertion( "MetaCyc:Peptide-Antibiotics") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33398258") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptide antibiotics") AnnotationAssertion( "CHEBI:25903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peptide hormone) AnnotationAssertion( "Any peptide with hormonal activity in animals, whether endocrine, neuroendocrine, or paracrine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptide hormones") AnnotationAssertion(Annotation( "ChEBI") "polypeptide hormone") AnnotationAssertion( "CHEBI:25905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide hormone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peroxides) AnnotationAssertion( "Compounds of structure ROOR'.") AnnotationAssertion( "0") AnnotationAssertion( "O2R2") AnnotationAssertion( "31.999") AnnotationAssertion( "31.98983") AnnotationAssertion( "[*]OO[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a peroxide") AnnotationAssertion( "CHEBI:25940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peroxides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pesticide synergist) AnnotationAssertion( "A substance that increases the efficacy of a pesticide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pesticide synergists") AnnotationAssertion( "CHEBI:25943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pesticide synergist") SubClassOf( ) # Class: (pesticide) AnnotationAssertion( "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.") AnnotationAssertion( "Wikipedia:Pesticide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pesticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Pestizid") AnnotationAssertion(Annotation( "ChEBI") "Pestizide") AnnotationAssertion(Annotation( "ChEBI") "pesticides") AnnotationAssertion( "CHEBI:25944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pesticide") SubClassOf( ) # Class: (phenanthrenes) AnnotationAssertion( "Any benzenoid aromatic compound that consists of a phenanthrene skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenanthrenes") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylacetic acids) AnnotationAssertion( "Any monocarboxylic acid that is phenylacetic acid or its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylacetic acids") SubClassOf( ) SubClassOf( ) # Class: (phenylalanine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of phenylalanine by a heteroatom. The definition normally excludes peptides containing phenylalanine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylalanine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylethanolamines) AnnotationAssertion( "An ethanolamine compound having a phenyl (substituted or unsubstituted) group on the carbon bearing the hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylethanolamines") SubClassOf( ) # Class: (phenylhydrazines) AnnotationAssertion( "Any member of the class of hydrazines carrying a phenyl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:25996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylhydrazines") SubClassOf( ) # Class: (phenylpropanoid) AnnotationAssertion( "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin.") AnnotationAssertion( "Wikipedia:Phenylpropanoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenylpropanoids") AnnotationAssertion( "CHEBI:26004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylpropanoid") SubClassOf( ) # Class: (pheromone) AnnotationAssertion( "A semiochemical used in olfactory communication between organisms of the same species eliciting a change in sexual or social behaviour.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23988175") AnnotationAssertion( "Wikipedia:Pheromone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pheromone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ectohormone") AnnotationAssertion(Annotation( "IUPAC") "feromone") AnnotationAssertion(Annotation( "ChEBI") "pheromones") AnnotationAssertion( "CHEBI:26013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pheromone") SubClassOf( ) # Class: (phosphate) AnnotationAssertion( "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphates") AnnotationAssertion( "CHEBI:26020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate") SubClassOf( ) # Class: (phosphinic ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphinic ester") SubClassOf( ) # Class: (phosphinic acids) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphinic acids") SubClassOf( ) # Class: (phosphite ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphite ion") SubClassOf( ) # Class: (phosphonate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphonates") AnnotationAssertion( "CHEBI:26066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonate") SubClassOf( ) # Class: (phosphonic acids) AnnotationAssertion( "HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphonic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonic acids") SubClassOf( ) # Class: (phosphoric acid) AnnotationAssertion( "A phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom.") AnnotationAssertion( "0") AnnotationAssertion( "H3O4P") AnnotationAssertion( "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)") AnnotationAssertion( "NBIIXXVUZAFLBC-UHFFFAOYSA-N") AnnotationAssertion( "97.99520") AnnotationAssertion( "97.97690") AnnotationAssertion( "[H]OP(=O)(O[H])O[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1921286") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7664-38-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7664-38-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7664-38-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4478") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2000") AnnotationAssertion( "HMDB:HMDB0002142") AnnotationAssertion( "KEGG:C00009") AnnotationAssertion( "KEGG:D05467") AnnotationAssertion( "KNApSAcK:C00007408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11455380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15630224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17518491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22282755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22333268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22381614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22401268") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1921286") AnnotationAssertion( "Wikipedia:Phosphoric_Acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphoric acid") AnnotationAssertion(Annotation( "IUPAC") "phosphoric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxophosphoric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydrogen tetraoxophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidooxidophosphorus") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3PO4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orthophosphoric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphate") AnnotationAssertion(Annotation( "ChEBI") "Phosphorsaeure") AnnotationAssertion(Annotation( "ChEBI") "Phosphorsaeureloesungen") AnnotationAssertion(Annotation( "IUPAC") "[PO(OH)3]") AnnotationAssertion(Annotation( "ChEBI") "acide phosphorique") AnnotationAssertion(Annotation( "ChEBI") "acidum phosphoricum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "orthophosphoric acid") AnnotationAssertion( "CHEBI:26078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphoric acid derivative) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphorus molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphorus molecular entities") AnnotationAssertion( "CHEBI:26082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phthalates") AnnotationAssertion( "CHEBI:26092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalate") SubClassOf( ) SubClassOf( ) # Class: (benzenedicarboxylic acid) AnnotationAssertion( "A member of the class of benzoic acids in that consists of benzene substituted by two carboxy groups (A closed class).") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O4") AnnotationAssertion( "166.131") AnnotationAssertion( "166.02661") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzenedicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenedicarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (phylloquinones) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phylloquinones") SubClassOf( ) SubClassOf( ) # Class: (alprazolam) AnnotationAssertion( "A member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug.") AnnotationAssertion( "0") AnnotationAssertion( "C17H13ClN4") AnnotationAssertion( "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3") AnnotationAssertion( "VREFGVBLTWBCJP-UHFFFAOYSA-N") AnnotationAssertion( "308.76478") AnnotationAssertion( "308.08287") AnnotationAssertion( "Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28981-97-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28981-97-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:28981-97-7") AnnotationAssertion( "DrugBank:DB00404") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:136") AnnotationAssertion( "HMDB:HMDB0014548") AnnotationAssertion( "KEGG:C06817") AnnotationAssertion( "KEGG:D00225") AnnotationAssertion( "LINCS:LSM-5460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10350361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10443648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10631626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10963939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10997633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11824768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12035937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15647704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15725773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15830221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16103667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16139113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16572266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17631455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24361783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24629629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24840273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24977401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25032127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25139178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25199955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25300043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25427652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25581490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25620535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7907366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9050091") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1223125") AnnotationAssertion( "VSDB:2960") AnnotationAssertion( "Wikipedia:Alprazolam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alprazolam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine") AnnotationAssertion(Annotation( "ChemIDplus") "Xanax") AnnotationAssertion( "CHEBI:2611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alprazolam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phytoalexin) AnnotationAssertion( "A toxin made by a plant that acts against an organism attacking it.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phytoalexins") AnnotationAssertion( "CHEBI:26115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytoalexin") SubClassOf( ) # Class: (phytosteroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phytosteroids") AnnotationAssertion( "CHEBI:26124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytosteroid") SubClassOf( ) # Class: (phytosterols) AnnotationAssertion( "Sterols similar to cholesterol which occur in plants and vary only in carbon side chains and/or presence or absence of a double bond.") AnnotationAssertion( "Wikipedia:Phytosterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytosterols") SubClassOf( ) SubClassOf( ) # Class: (phytylnaphthoquinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytylnaphthoquinone") SubClassOf( ) # Class: (biological pigment) AnnotationAssertion( "An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pigments") AnnotationAssertion( "CHEBI:26130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biological pigment") SubClassOf( ) # Class: (piperazines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperazines") SubClassOf( ) SubClassOf( ) # Class: (piperidine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidine alkaloids") AnnotationAssertion( "CHEBI:26147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (piperidinemonocarboxylic acid) AnnotationAssertion( "Any member of the class of piperidines in which one of the carbons of the piperidine ring is substituted by a carboxy group.") AnnotationAssertion( "CHEBI:26150") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidinemonocarboxylic acids") AnnotationAssertion( "CHEBI:26148") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (piperidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidines") SubClassOf( ) SubClassOf( ) # Class: (plant growth regulator) AnnotationAssertion( "A chemical, natural or artificial, that can affect the rate of growth of a plant.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "plant growth regulators") AnnotationAssertion( "CHEBI:26155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plant growth regulator") SubClassOf( ) # Class: (bismuth subsalicylate) AnnotationAssertion( "A bismuth salt of salicylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5BiO4") AnnotationAssertion( "InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3") AnnotationAssertion( "ZREIPSZUJIFJNP-UHFFFAOYSA-K") AnnotationAssertion( "362.09258") AnnotationAssertion( "361.99918") AnnotationAssertion( "O[Bi]1OC(=O)c2ccccc2O1") AnnotationAssertion( "CHEBI:3126") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14882-18-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14882-18-9") AnnotationAssertion( "DrugBank:DB01294") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4257") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:314795") AnnotationAssertion( "KEGG:C07870") AnnotationAssertion( "KEGG:D00728") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10425101") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-4H-1,3,2-benzodioxabismin-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bismuth subsalicylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-Hydroxy-benzo[1,3,2]dioxabismin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "Wismutsubsalicylat") AnnotationAssertion(Annotation( "ChemIDplus") "basic bismuth salicylate") AnnotationAssertion(Annotation( "ChemIDplus") "bismuth oxide salicylate") AnnotationAssertion(Annotation( "ChemIDplus") "bismuth oxysalicylate") AnnotationAssertion(Annotation( "ChEBI") "pink bismuth") AnnotationAssertion( "CHEBI:261649") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth subsalicylate") SubClassOf( ) SubClassOf( ) # Class: (polar amino acid) AnnotationAssertion( "Any amino acid whose side chain is capable of forming one or more hydrogen bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "OC(C(*)N)=O") AnnotationAssertion( "CHEBI:8283") AnnotationAssertion( "MetaCyc:Polar-amino-acids") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12016058") AnnotationAssertion(Annotation( "ChEBI") "polar amino acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polar amino acids") AnnotationAssertion(Annotation( "ChEBI") "polar amino-acid") AnnotationAssertion(Annotation( "ChEBI") "polar amino-acids") AnnotationAssertion( "CHEBI:26167") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polar amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyene antibiotic) AnnotationAssertion( "A family of antibiotics containing a conjugated polyene moiety, usuallly isolated from some species of Streptomyces.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyene antibiotics") AnnotationAssertion( "CHEBI:26177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyene antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amantadine) AnnotationAssertion( "A member of the class of adamantanes that is used as an antiviral and antiparkinson drug.") AnnotationAssertion( "0") AnnotationAssertion( "C10H17N") AnnotationAssertion( "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2") AnnotationAssertion( "DKNWSYNQZKUICI-UHFFFAOYSA-N") AnnotationAssertion( "151.24870") AnnotationAssertion( "151.13610") AnnotationAssertion( "NC12CC3CC(CC(C3)C1)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2204333") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:768-94-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:768-94-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:768-94-5") AnnotationAssertion( "DrugBank:DB00915") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:144") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27066") AnnotationAssertion( "KEGG:C06818") AnnotationAssertion( "KEGG:D07441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23011311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24371305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24427376") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2204333") AnnotationAssertion( "VSDB:2961") AnnotationAssertion( "Wikipedia:Amantadine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amantadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adamantan-1-ylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-adamantanamine") AnnotationAssertion(Annotation( "ChEBI") "1-adamantylamine") AnnotationAssertion(Annotation( "ChEBI") "1-aminoadamantane") AnnotationAssertion(Annotation( "DrugBank") "Amantidine") AnnotationAssertion(Annotation( "DrugBank") "Aminoadamantane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Viregyt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Virosol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amantadina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amantadine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amantadinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tricyclo[3.3.1.1(3,7)]decan-1-amine") AnnotationAssertion(Annotation( "IUPAC") "tricyclo[3.3.1.1(3,7)]decan-1-ylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tricyclo[3.3.1.1(3,7)]decane-1-amine") AnnotationAssertion( "CHEBI:2618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amantadine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyketide) AnnotationAssertion( "Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides.") AnnotationAssertion(Annotation( "ChEBI") "polyketide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyketides") AnnotationAssertion( "CHEBI:26188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyketide") SubClassOf( ) # Class: (polyol) AnnotationAssertion( "A compound that contains two or more hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyols") AnnotationAssertion( "CHEBI:26191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyol") SubClassOf( ) # Class: (polyphenol) AnnotationAssertion( "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group.") AnnotationAssertion( "Wikipedia:Polyphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyphenols") AnnotationAssertion( "CHEBI:26195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyphenol") SubClassOf( ) # Class: (polyprenol) AnnotationAssertion( "Any member of the class of prenols possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of more than one isoprene units.") AnnotationAssertion( "0") AnnotationAssertion( "(C5H8)nC10H18O") AnnotationAssertion( "CHEBI:8317") AnnotationAssertion( "KEGG:C06081") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyprenols") AnnotationAssertion( "CHEBI:26199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyprenol") SubClassOf( ) # Class: (polyunsaturated fatty acid) AnnotationAssertion( "Any fatty acid containing more than one double bond. Acids in this group are reported to have cardioprotective effects; and levels are lowered in chronic fatigue syndrome.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14977874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17891522") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PUFA") AnnotationAssertion(Annotation( "ChEBI") "PUFAs") AnnotationAssertion(Annotation( "ChEBI") "polyunsaturated fatty acids") AnnotationAssertion( "CHEBI:26208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyunsaturated fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (porphyrins) AnnotationAssertion( "Natural pigments containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.") AnnotationAssertion( "Wikipedia:Porphyrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "porphyrins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "porphyrins") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium atom) AnnotationAssertion( "0") AnnotationAssertion( "K") AnnotationAssertion( "InChI=1S/K") AnnotationAssertion( "ZLMJMSJWJFRBEC-UHFFFAOYSA-N") AnnotationAssertion( "39.09830") AnnotationAssertion( "38.96371") AnnotationAssertion( "[K]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-09-7") AnnotationAssertion( "DrugBank:DB01345") AnnotationAssertion( "KEGG:C00238") AnnotationAssertion( "WebElements:K") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "19K") AnnotationAssertion(Annotation( "IUPAC") "K") AnnotationAssertion(Annotation( "ChemIDplus") "Kalium") AnnotationAssertion(Annotation( "IUPAC") "kalium") AnnotationAssertion(Annotation( "ChEBI") "potasio") AnnotationAssertion(Annotation( "ChEBI") "potassium") AnnotationAssertion( "CHEBI:26216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "potassium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "potassium molecular entities") AnnotationAssertion( "CHEBI:26217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium salt) AnnotationAssertion( "Any alkali metal salt having potassium(1+) as the cation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kaliumsalz") AnnotationAssertion(Annotation( "ChEBI") "Kaliumsalze") AnnotationAssertion(Annotation( "ChEBI") "potassium salts") AnnotationAssertion( "CHEBI:26218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prenols) AnnotationAssertion( "Any alcohol possessing the general formula H-[CH2C(Me)=CHCH2]nOH in which the carbon skeleton is composed of one or more isoprene units (biogenetic precursors of the isoprenoids).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3113948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4207873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prenols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26244") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prenols") SubClassOf( ) SubClassOf( ) # Class: (prenylnaphthoquinone) AnnotationAssertion( "Any napthoquinone that is substituted at position 2 by a prenyl or polyprenyl group. The term also includes compounds that are functionalised on the prenyl or polyprenyl chain (e.g. by a hydroxy group).") AnnotationAssertion( "0") AnnotationAssertion( "(C5H8)n.C10O2R6") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prenylnaphthoquinones") AnnotationAssertion( "CHEBI:26254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prenylnaphthoquinone") SubClassOf( ) SubClassOf( ) # Class: (prenylquinone) AnnotationAssertion( "A quinone substituted by a polyprenyl-derived side-chain. Prenylquinones occur in all living cells. Due to their amphiphilic character, they are mainly located in biological membranes where they function as electron and proton carriers in the photosynthetic and respiratory electron transport chains. Some prenylquinones also perform more specialised roles sucy as antioxidants and enzyme cofactors. Prenylquinones are classified according to ring structure: the main classes are menaquinones, phylloquinones, ubiquinones and plastoquinones.") AnnotationAssertion( "CHEBI:72751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19928587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21777468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21844348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3985624") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyprenylquinone") AnnotationAssertion(Annotation( "ChEBI") "polyprenylquinones") AnnotationAssertion(Annotation( "ChEBI") "prenylquinones") AnnotationAssertion( "CHEBI:26255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prenylquinone") SubClassOf( ) # Class: (proanthocyanidin) AnnotationAssertion( "A flavonoid oligomer obtained by the the condensation of two or more units of hydroxyflavans.") AnnotationAssertion( "Wikipedia:Proanthocyanidin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "condensed tannins") AnnotationAssertion(Annotation( "ChEBI") "polyflavonoid tannins") AnnotationAssertion(Annotation( "ChEBI") "proanthocyanidins") AnnotationAssertion( "CHEBI:26267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proanthocyanidin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ambenonium) AnnotationAssertion( "A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens.") AnnotationAssertion( "+2") AnnotationAssertion( "C28H42Cl2N4O2") AnnotationAssertion( "InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2") AnnotationAssertion( "OMHBPUNFVFNHJK-UHFFFAOYSA-P") AnnotationAssertion( "537.56500") AnnotationAssertion( "536.26738") AnnotationAssertion( "CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4168740") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7648-98-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7648-98-8") AnnotationAssertion( "DrugBank:DB01122") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:146") AnnotationAssertion( "KEGG:C07773") AnnotationAssertion( "Wikipedia:Ambenonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ambenonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ambenonium Base") AnnotationAssertion(Annotation( "ChemIDplus") "Ambenonum") AnnotationAssertion( "CHEBI:2627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ambenonium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proline) AnnotationAssertion( "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)") AnnotationAssertion( "ONIBWKKTOPOVIA-UHFFFAOYSA-N") AnnotationAssertion( "115.13050") AnnotationAssertion( "115.06333") AnnotationAssertion( "OC(=O)C1CCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80809") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:609-36-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:609-36-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:609-36-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26927") AnnotationAssertion( "KEGG:C16435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16534801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21400017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21903295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22280966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80809") AnnotationAssertion( "Wikipedia:Proline") AnnotationAssertion(Annotation( "ChEBI") "proline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Proline") AnnotationAssertion(Annotation( "IUPAC") "Hpro") AnnotationAssertion(Annotation( "ChEBI") "Prolin") AnnotationAssertion(Annotation( "ChEBI") "prolina") AnnotationAssertion(Annotation( "IUPAC") "pyrrolidine-2-carboxylic acid") AnnotationAssertion( "CHEBI:26271") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proline derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of proline by a heteroatom. The definition normally excludes peptides containing proline residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "proline derivatives") AnnotationAssertion( "CHEBI:26273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proline derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propan-1-ols) AnnotationAssertion( "A primary alcohol based on a propan-1-olskeleton and its substituted derivatives.") AnnotationAssertion(Annotation( "ChEBI") "propan-1-ols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26279") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propan-1-ols") SubClassOf( ) # Class: (propane-1,2-diols) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26284") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propane-1,2-diols") SubClassOf( ) # Class: (propane-1,3-diols) AnnotationAssertion( "Any propanediol bearing hydroxy groups at positions 1 and 3.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26287") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propane-1,3-diols") SubClassOf( ) # Class: (propanediol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propanediol") SubClassOf( ) # Class: (propanones) AnnotationAssertion( "A ketone that is propane carrying at least one oxo substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propanones") SubClassOf( ) # Class: (prostaglandin) AnnotationAssertion( "Naturally occurring compounds derived from the parent C20 acid, prostanoic acid.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11000-26-3") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA0301") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prostaglandins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostaglandins") AnnotationAssertion( "CHEBI:26333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandins E) AnnotationAssertion( "0") AnnotationAssertion( "C5H6O2R2") AnnotationAssertion( "98.09990") AnnotationAssertion( "98.03678") AnnotationAssertion( "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PGE") AnnotationAssertion( "CHEBI:26338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandins E") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (amidine) AnnotationAssertion( "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine.") AnnotationAssertion(Annotation( "IUPAC") "amidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amidines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amidines") AnnotationAssertion(Annotation( "ChEBI") "amidines") AnnotationAssertion( "CHEBI:2634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amidine") SubClassOf( ) # Class: (prostaglandins F) AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2R2") AnnotationAssertion( "100.11580") AnnotationAssertion( "100.05243") AnnotationAssertion( "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PGF") AnnotationAssertion( "CHEBI:26340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandins F") SubClassOf( ) # Class: (prostaglandins I) AnnotationAssertion( "0") AnnotationAssertion( "C7H10O2R2") AnnotationAssertion( "126.15310") AnnotationAssertion( "126.06808") AnnotationAssertion( "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PGI") AnnotationAssertion( "CHEBI:26345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandins I") SubClassOf( ) SubClassOf( ) # Class: (prostanoid) AnnotationAssertion( "The family of natural prostaglandins and prostaglandin-like compounds including prostacyclins and thromboxanes.") AnnotationAssertion(Annotation( "ChEBI") "prostanoid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prostanoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostanoids") AnnotationAssertion( "CHEBI:26347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostanoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prosthetic group) AnnotationAssertion( "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prosthetic group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "groupe prosthetique") AnnotationAssertion(Annotation( "ChEBI") "prosthetic groups") AnnotationAssertion( "CHEBI:26348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prosthetic group") SubClassOf( ) # Class: (heme b) AnnotationAssertion( "A metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds.") AnnotationAssertion( "0") AnnotationAssertion( "C34H32FeN4O4") AnnotationAssertion( "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;") AnnotationAssertion( "KABFMIBPWCXCRK-RGGAHWMASA-L") AnnotationAssertion( "616.48700") AnnotationAssertion( "616.17729") AnnotationAssertion( "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14875-96-8") AnnotationAssertion( "COMe:MOL000013") AnnotationAssertion( "ECMDB:ECMDB03178") AnnotationAssertion( "KEGG:C00032") AnnotationAssertion( "PDB:3KS0") AnnotationAssertion( "PDBeChem:HEM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20546754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29286160") AnnotationAssertion( "Wikipedia:Heme_B") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(protoporphyrinato)iron") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heme B") AnnotationAssertion(Annotation( "IUPAC") "heme b") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Haem") AnnotationAssertion(Annotation( "PDBeChem") "PROTOPORPHYRIN IX CONTAINING FE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protoheme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protoheme IX") AnnotationAssertion(Annotation( "IUPAC") "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron") AnnotationAssertion(Annotation( "COMe") "haem b") AnnotationAssertion(Annotation( "ChEBI") "heme") AnnotationAssertion(Annotation( "ChEBI") "protoheme") AnnotationAssertion( "CHEBI:26355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heme b") SubClassOf( ) SubClassOf( ) # Class: (amifostine) AnnotationAssertion( "An organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C5H15N2O3PS") AnnotationAssertion( "InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)") AnnotationAssertion( "JKOQGQFVAUAYPM-UHFFFAOYSA-N") AnnotationAssertion( "214.22404") AnnotationAssertion( "214.05410") AnnotationAssertion( "NCCCNCCSP(O)(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2088122") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20537-88-6") AnnotationAssertion( "DrugBank:DB01143") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:156") AnnotationAssertion( "HMDB:HMDB0015274") AnnotationAssertion( "KEGG:C06819") AnnotationAssertion( "LINCS:LSM-4721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10553165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10942928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11013273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11201306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11984063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12005544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12433814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12499421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12561384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12751907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14980067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15380592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15698860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15875769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16465691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17602063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18072151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18549666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19712749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20334641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21347716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21646919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22267539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22402174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22440042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22456378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22496587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22643562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22844290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22885239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22989457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23040218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23052919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23092832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23401928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8612469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8683243") AnnotationAssertion( "Patent:US3892824") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2088122") AnnotationAssertion( "Wikipedia:Amifostine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amifostine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ethyol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amifostina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amifostine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amifostinum") AnnotationAssertion( "CHEBI:2636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amifostine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protoporphyrins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protoporphyrins") SubClassOf( ) # Class: (psoralens) AnnotationAssertion( "A furanocoumarin with a 7H-furo[3,2-g]chromen-7-one skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "psoralenes") AnnotationAssertion( "CHEBI:26369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "psoralens") SubClassOf( ) # Class: (amikacin) AnnotationAssertion( "An amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H43N5O13") AnnotationAssertion( "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1") AnnotationAssertion( "LKCWBDHBTVXHDL-RMDFUYIESA-N") AnnotationAssertion( "585.60272") AnnotationAssertion( "585.28574") AnnotationAssertion( "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5915117") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37517-28-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:37517-28-5") AnnotationAssertion( "DrugBank:DB00479") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:157") AnnotationAssertion( "HMDB:HMDB0014622") AnnotationAssertion( "KEGG:C06820") AnnotationAssertion( "KEGG:D02543") AnnotationAssertion( "LINCS:LSM-5935") AnnotationAssertion( "MetaCyc:CPD-14197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11744283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15305513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17365906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19495517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19752274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20195673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25296102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25327505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25339395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25630642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8622103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8622117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9327246") AnnotationAssertion( "Patent:DE2234315") AnnotationAssertion( "Patent:US3781268") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5915117") AnnotationAssertion( "Wikipedia:Amikacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amikacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-N-(L(-)-gamma-amino-alpha-hydroxybutyryl)kanamycin A") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->6))-N(3)-(4-amino-L-2-hydroxybutyryl)-2-deoxy-L-streptamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amikacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amikacina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amikacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amikacinum") AnnotationAssertion( "CHEBI:2637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amikacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pteridines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pteridines") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pterins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pterins") SubClassOf( ) # Class: (purine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine alkaloids") AnnotationAssertion( "CHEBI:26385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (purine nucleobase) AnnotationAssertion( "A nucleobase whose skeleton is derived from purine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H3N4R2") AnnotationAssertion( "119.104") AnnotationAssertion( "119.03577") AnnotationAssertion( "C1(NC(=NC=2NC=NC12)*)=*") AnnotationAssertion( "KEGG:C15587") AnnotationAssertion(Annotation( "ChEBI") "purine nucleobase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a purine nucleobase") AnnotationAssertion(Annotation( "ChEBI") "purine bases") AnnotationAssertion(Annotation( "ChEBI") "purine nucleobases") AnnotationAssertion( "CHEBI:26386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleobase") SubClassOf( ) SubClassOf( ) # Class: (amiloride) AnnotationAssertion( "A member of the class of pyrazines resulting from the formal monoacylation of guanidine with the carboxy group of 3,5-diamino-6-chloropyrazine-2-carboxylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8ClN7O") AnnotationAssertion( "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)") AnnotationAssertion( "XSDQTOBWRPYKKA-UHFFFAOYSA-N") AnnotationAssertion( "229.62700") AnnotationAssertion( "229.04789") AnnotationAssertion( "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N") AnnotationAssertion( "CHEBI:47210") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:616612") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2609-46-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2609-46-3") AnnotationAssertion( "DrugBank:DB00594") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:158") AnnotationAssertion( "HMDB:HMDB0014732") AnnotationAssertion( "KEGG:C06821") AnnotationAssertion( "KEGG:D07447") AnnotationAssertion( "LINCS:LSM-4194") AnnotationAssertion( "MetaCyc:CPD-10324") AnnotationAssertion( "PDBeChem:AMR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16020936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24410943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24419567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9124403") AnnotationAssertion( "Patent:BE639386") AnnotationAssertion( "Patent:US3313813") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:657410") AnnotationAssertion( "Wikipedia:Amiloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5-diamino-N-[amino(imino)methyl]-6-chloropyrazine-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amiloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amilorida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amiloride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amiloride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amiloridum") AnnotationAssertion( "CHEBI:2639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amiloride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (purine nucleoside diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside diphosphates") AnnotationAssertion( "CHEBI:26391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleoside diphosphate") SubClassOf( ) # Class: (purine nucleoside monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside monophosphates") AnnotationAssertion( "CHEBI:26392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleoside monophosphate") SubClassOf( ) # Class: (purine nucleoside triphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside triphosphates") AnnotationAssertion( "CHEBI:26393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleoside triphosphate") SubClassOf( ) # Class: (purine nucleoside) AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleosides") AnnotationAssertion( "CHEBI:26394") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleoside") SubClassOf( ) SubClassOf( ) # Class: (purine nucleotide) AnnotationAssertion( "Any nucleotide that has a purine nucleobase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleotides") AnnotationAssertion( "CHEBI:26395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleotide") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside diphosphates") AnnotationAssertion( "CHEBI:26396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside diphosphate") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside monophosphates") AnnotationAssertion( "CHEBI:26397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside monophosphate") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside triphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside triphosphates") AnnotationAssertion( "CHEBI:26398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside triphosphate") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside) AnnotationAssertion( "A ribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration).") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O4R") AnnotationAssertion( "133.123") AnnotationAssertion( "133.05008") AnnotationAssertion( "*[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleosides") AnnotationAssertion( "CHEBI:26399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleotide) AnnotationAssertion( "Any ribonucleotide that has a purine nucleobase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleotides") AnnotationAssertion( "CHEBI:26400") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleotide") SubClassOf( ) SubClassOf( ) # Class: (purines) AnnotationAssertion( "A class of imidazopyrimidines that consists of purine and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C5N4R7") AnnotationAssertion( "116.080") AnnotationAssertion( "116.01230") AnnotationAssertion( "CHEBI:13678") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purines") SubClassOf( ) # Class: (pyrans) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrans") SubClassOf( ) SubClassOf( ) # Class: (pyrazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazoles") SubClassOf( ) # Class: (pyrethroid insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrethroid insecticides") AnnotationAssertion( "CHEBI:26413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrethroid insecticide") SubClassOf( ) SubClassOf( ) # Class: (pyridazinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridazinones") AnnotationAssertion( "CHEBI:26414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridazinone") SubClassOf( ) # Class: (pyridine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridine alkaloids") AnnotationAssertion( "CHEBI:26416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (pyridinemonocarboxylic acid) AnnotationAssertion( "A monocarboxylic acid in which the carboxy group is attached to a pyridine (or substituted pyridine) ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinemonocarboxylic acids") AnnotationAssertion( "CHEBI:26420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridines) AnnotationAssertion( "Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridines") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine nucleobase) AnnotationAssertion( "A nucleobase whose skeleton is derived from pyrimidine.") AnnotationAssertion( "0") AnnotationAssertion( "C4HN2R4") AnnotationAssertion( "77.064") AnnotationAssertion( "77.01397") AnnotationAssertion( "N1C(=C(C(=NC1=*)*)*)*") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleobase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a pyrimidine nucleobase") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine bases") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleobases") AnnotationAssertion( "CHEBI:26432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine nucleobase") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine nucleoside diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleoside diphosphates") AnnotationAssertion( "CHEBI:26437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine nucleoside diphosphate") SubClassOf( ) # Class: (pyrimidine nucleoside monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleoside monophosphates") AnnotationAssertion( "CHEBI:26438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine nucleoside monophosphate") SubClassOf( ) # Class: (pyrimidine nucleoside) AnnotationAssertion( "KEGG:C03169") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-D-Ribosylpyrimidine") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleosides") AnnotationAssertion( "CHEBI:26440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine nucleoside") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine nucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine nucleotides") AnnotationAssertion( "CHEBI:26441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine nucleotide") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine ribonucleoside diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside diphosphates") AnnotationAssertion( "CHEBI:26442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside diphosphate") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine ribonucleoside monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside monophosphates") AnnotationAssertion( "CHEBI:26443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside monophosphate") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine ribonucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleotides") AnnotationAssertion( "CHEBI:26446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleotide") SubClassOf( ) SubClassOf( ) # Class: (pyrimidinemonocarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidinemonocarboxylic acids") AnnotationAssertion( "CHEBI:26447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (pyrroles) AnnotationAssertion( "An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrroles") SubClassOf( ) # Class: (pyrrolidine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidine alkaloids") AnnotationAssertion( "CHEBI:26456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (pyruvate family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyruvate family amino acids") AnnotationAssertion( "CHEBI:26463") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyruvate family amino acid") SubClassOf( ) SubClassOf( ) # Class: (quaternary nitrogen compound) AnnotationAssertion( "A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quaternary nitrogen compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinoline alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinoline alkaloids") AnnotationAssertion( "CHEBI:26509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoline alkaloid") SubClassOf( ) # Class: (quinolinemonocarboxylic acid) AnnotationAssertion( "Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinolinemonocarboxylic acids") AnnotationAssertion( "CHEBI:26512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinolines) AnnotationAssertion( "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolines") SubClassOf( ) SubClassOf( ) # Class: (quinuclidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinuclidines") SubClassOf( ) # Class: (radical) AnnotationAssertion( "A molecular entity possessing an unpaired electron.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "radical") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Radikal") AnnotationAssertion(Annotation( "ChEBI") "Radikale") AnnotationAssertion(Annotation( "ChEBI") "free radical") AnnotationAssertion(Annotation( "ChEBI") "freies Radikal") AnnotationAssertion(Annotation( "ChEBI") "radical libre") AnnotationAssertion(Annotation( "ChEBI") "radicales libres") AnnotationAssertion(Annotation( "IUPAC") "radicals") AnnotationAssertion( "CHEBI:26519") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radical") SubClassOf( ) # Class: (reactive oxygen species) AnnotationAssertion( "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers.") AnnotationAssertion( "Wikipedia:Reactive_oxygen_species") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ROS") AnnotationAssertion( "CHEBI:26523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reactive oxygen species") SubClassOf( ) # Class: (retinoic acid) AnnotationAssertion( "A retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified).") AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)") AnnotationAssertion( "SHGAZHPCJJPHSC-UHFFFAOYSA-N") AnnotationAssertion( "300.43512") AnnotationAssertion( "300.20893") AnnotationAssertion( "CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(O)=O") AnnotationAssertion( "LINCS:LSM-2135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24506204") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26536") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoid) AnnotationAssertion( "Oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.") AnnotationAssertion(Annotation( "ChEBI") "retinoid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "retinoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "retinoids") AnnotationAssertion( "CHEBI:26537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminoglutethimide) AnnotationAssertion( "A dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2O2") AnnotationAssertion( "InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)") AnnotationAssertion( "ROBVIMPUHSLWNV-UHFFFAOYSA-N") AnnotationAssertion( "232.27830") AnnotationAssertion( "232.12118") AnnotationAssertion( "CCC1(CCC(=O)NC1=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:210656") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-84-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:125-84-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-84-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:125-84-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:125-84-8") AnnotationAssertion( "DrugBank:DB00357") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:164") AnnotationAssertion( "HMDB:HMDB0014501") AnnotationAssertion( "KEGG:C07617") AnnotationAssertion( "KEGG:D00574") AnnotationAssertion( "LINCS:LSM-1409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11916226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17602675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24350727") AnnotationAssertion( "Patent:US2848455") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:210656") AnnotationAssertion( "Wikipedia:Aminoglutethimide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminophenyl)-2-ethylglutarimide") AnnotationAssertion(Annotation( "ChemIDplus") "3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine") AnnotationAssertion(Annotation( "DrugBank") "DL-Aminoglutethimide") AnnotationAssertion(Annotation( "DrugBank") "P-Aminoglutethimide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(p-Aminophenyl)-alpha-ethylglutarimide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "aminoglutethimide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aminoglutethimidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aminoglutetimida") AnnotationAssertion(Annotation( "ChemIDplus") "p-Aminoglutethimide") AnnotationAssertion( "CHEBI:2654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoglutethimide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rhamnoside) AnnotationAssertion(Annotation( "ChEBI") "rhamnoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rhamnosides") AnnotationAssertion( "CHEBI:26547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rhamnoside") SubClassOf( ) # Class: (rhamnosylglucoside) AnnotationAssertion(Annotation( "ChEBI") "rhamnosylglucoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rhamnosylglucosides") AnnotationAssertion( "CHEBI:26548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rhamnosylglucoside") SubClassOf( ) # Class: (ribonucleoside monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside monophosphates") AnnotationAssertion( "CHEBI:26558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside monophosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleotides") AnnotationAssertion( "CHEBI:26561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleotide") SubClassOf( ) SubClassOf( ) # Class: (ribose phosphate) AnnotationAssertion(Annotation( "ChEBI") "ribose phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribose phosphates") AnnotationAssertion( "CHEBI:26562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribose phosphate") SubClassOf( ) # Class: (rifamycins) AnnotationAssertion( "Wikipedia:Rifamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rifamycin") AnnotationAssertion( "CHEBI:26580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifamycins") SubClassOf( ) SubClassOf( ) # Class: (rutinoside) AnnotationAssertion(Annotation( "ChEBI") "rutinoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rutinosides") AnnotationAssertion( "CHEBI:26587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rutinoside") SubClassOf( ) # Class: (1,3,5-triazines) AnnotationAssertion( "Any compound with a 1,3,5-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 3 and 5 of the core benzene ring structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "s-triazines") AnnotationAssertion( "CHEBI:26588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3,5-triazines") SubClassOf( ) # Class: (aminophylline) AnnotationAssertion( "A mixture comprising of theophylline and ethylenediamine in a 2:1 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8N4O2.C7H8N4O2.C2H8N2") AnnotationAssertion( "InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2") AnnotationAssertion( "FQPFAHBPWDRTLU-UHFFFAOYSA-N") AnnotationAssertion( "420.434") AnnotationAssertion( "420.19820") AnnotationAssertion( "NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:317-34-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:317-34-0") AnnotationAssertion( "DrugBank:DB01223") AnnotationAssertion( "KEGG:D00227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10654755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12615581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14608279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17391155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18568240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20206069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21223510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2636295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30797981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31122698") AnnotationAssertion( "Wikipedia:Aminophylline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - ethane-1,2-diamine (2:1)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Aminophylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, compd with 1,2-ethanediamine (2:1)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminocardol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminodur") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminodur dura-tabs") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminofillina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminophyllin") AnnotationAssertion(Annotation( "ChemIDplus") "BY 108") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardiofilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardiomin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardophylin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardophyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Carena") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cariomin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diaphilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diaphylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diophllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diophyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diuxanthine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dobo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ethophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Etilen-Xantisan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eufilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Euphyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Euphylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Euphyllinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eurphyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Euufilin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Euufillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Genophyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Grifomin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Inophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lasodex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Linampheta") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lixaminol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metaphyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metaphylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minaphil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Miofilin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Neophyiline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Neophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Norofilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Peterphyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phylcardin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phyllindon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phyllocontin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rectalad aminophylline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Somophyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Stenovasan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Syntophyllin") AnnotationAssertion(Annotation( "ChemIDplus") "TAD") AnnotationAssertion(Annotation( "ChemIDplus") "TH/100") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tefamin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theodrox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theolamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theomin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyldine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyline ethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyllamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyllaminium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyllaminum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theophyllin aethylendiamin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Theophylline ethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Thephyldine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Truphylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Variaphylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vasofilina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminofilina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminophylline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminophyllinum") AnnotationAssertion(Annotation( "ChemIDplus") "ethylenediamine, compd. with theophylline (1:2)") AnnotationAssertion(Annotation( "ChemIDplus") "theophyline ethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "theophylline, compd with ethylenediamine (2:1)") AnnotationAssertion( "CHEBI:2659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminophylline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylates) AnnotationAssertion( "Any salt or ester arising from reaction of the carboxy group of salicylic acid, or any ester resulting from the condensation of the phenolic hydroxy group of salicylic acid with an organic acid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22866967") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylates") SubClassOf( ) # Class: (saponin) AnnotationAssertion( "A glycoside that is a compound containing one or more hydrophilic glycoside moieties combined with a lipophilic triterpenoid or steroid derivative. Found in particular abundance in plant species.") AnnotationAssertion( "CHEBI:60583") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sapogenin glycoside") AnnotationAssertion(Annotation( "ChEBI") "sapogenin glycosides") AnnotationAssertion(Annotation( "ChEBI") "saponins") AnnotationAssertion( "CHEBI:26605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saponin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sapogenin) AnnotationAssertion( "Any organic polycyclic compound that is the aglycon moiety of a saponin; sapogenins may be steroids or triterpenoids.") AnnotationAssertion(Annotation( "ChEBI") "sapogenin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sapogenins") AnnotationAssertion( "CHEBI:26606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sapogenin") SubClassOf( ) # Class: (saturated fatty acid) AnnotationAssertion( "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16492686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19763019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20237329") AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SFA") AnnotationAssertion(Annotation( "ChEBI") "SFAs") AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acids") AnnotationAssertion( "CHEBI:26607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated fatty acid") SubClassOf( ) # Class: (seco-androstane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "seco-androstanes") AnnotationAssertion( "CHEBI:26616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "seco-androstane") SubClassOf( ) # Class: (selenium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "selenium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "selenium molecular entities") AnnotationAssertion( "CHEBI:26628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selenoamino acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenoamino acid") SubClassOf( ) # Class: (amiodarone) AnnotationAssertion( "A member of the class of 1-benzofurans that is 1-benzofuran substituted by a butyl group at position 2 and a 4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl group at position 3. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C25H29I2NO3") AnnotationAssertion( "InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3") AnnotationAssertion( "IYIKLHRQXLHMJQ-UHFFFAOYSA-N") AnnotationAssertion( "645.31160") AnnotationAssertion( "645.02368") AnnotationAssertion( "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1271711") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1951-25-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1951-25-3") AnnotationAssertion( "DrugBank:DB01118") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:176") AnnotationAssertion( "HMDB:HMDB0015250") AnnotationAssertion( "KEGG:C06823") AnnotationAssertion( "KEGG:D02910") AnnotationAssertion( "LINCS:LSM-2379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10188629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16479044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18368867") AnnotationAssertion( "Patent:CA2826272") AnnotationAssertion( "Patent:TW201400111") AnnotationAssertion( "Wikipedia:Amiodarone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amiodarone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran") AnnotationAssertion(Annotation( "ChemIDplus") "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amiodarona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amiodaronum") AnnotationAssertion( "CHEBI:2663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amiodarone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selenomethionines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenomethionines") SubClassOf( ) # Class: (selenous acid) AnnotationAssertion( "0") AnnotationAssertion( "H2O3Se") AnnotationAssertion( "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)") AnnotationAssertion( "MCAHWIHFGHIESP-UHFFFAOYSA-N") AnnotationAssertion( "128.97408") AnnotationAssertion( "129.91692") AnnotationAssertion( "O[Se](O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-00-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25856") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidoselenium") AnnotationAssertion(Annotation( "ChEBI") "selenous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "selenous acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[SeO(OH)2]") AnnotationAssertion(Annotation( "ChEBI") "selenige Saeure") AnnotationAssertion(Annotation( "ChemIDplus") "selenious acid") AnnotationAssertion( "CHEBI:26642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (semiochemical) AnnotationAssertion( "A molecular messenger released by an organism that affects the behaviour within or between species.") AnnotationAssertion( "Wikipedia:Semiochemical") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "semiochemicals") AnnotationAssertion( "CHEBI:26645") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "semiochemical") SubClassOf( ) # Class: (serine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of serine by a heteroatom. The definition normally excludes peptides containing serine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "serine derivatives") AnnotationAssertion( "CHEBI:26649") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amitraz) AnnotationAssertion( "A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23N3") AnnotationAssertion( "InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3") AnnotationAssertion( "QXAITBQSYVNQDR-UHFFFAOYSA-N") AnnotationAssertion( "293.40600") AnnotationAssertion( "293.18920") AnnotationAssertion( "CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2946590") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33089-61-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33089-61-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:33089-61-1") AnnotationAssertion( "KEGG:C10995") AnnotationAssertion( "KEGG:D02380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10885999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15822764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24288053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25053051") AnnotationAssertion( "PPDB:30") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:amitraz") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2946590") AnnotationAssertion( "VSDB:30") AnnotationAssertion( "Wikipedia:Amitraz") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amitraz") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N'-(2,4-dimethylphenyl)-N-{[(2,4-dimethylphenyl)imino]methyl}-N-methylmethanimidamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mitac") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine") AnnotationAssertion( "CHEBI:2665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amitraz") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serine family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20709681") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglycerate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "3-phosphoglycerate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "serine family amino acids") AnnotationAssertion( "CHEBI:26650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serine family amino acid") SubClassOf( ) SubClassOf( ) # Class: (sesquiterpenoid) AnnotationAssertion( "Any terpenoid derived from a sesquiterpene. The term includes compounds in which the C15 skeleton of the parent sesquiterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMPR0103") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sesquiterpenoides") AnnotationAssertion(Annotation( "ChEBI") "sesquiterpenoids") AnnotationAssertion( "CHEBI:26658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sesquiterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amitriptyline) AnnotationAssertion( "An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C20H23N") AnnotationAssertion( "InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3") AnnotationAssertion( "KRMDCWKBEZIMAB-UHFFFAOYSA-N") AnnotationAssertion( "277.40336") AnnotationAssertion( "277.18305") AnnotationAssertion( "CN(C)CCC=C1c2ccccc2CCc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2217885") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-48-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-48-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-48-6") AnnotationAssertion( "DrugBank:DB00321") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:180") AnnotationAssertion( "HMDB:HMDB0014466") AnnotationAssertion( "KEGG:C06824") AnnotationAssertion( "KEGG:D07448") AnnotationAssertion( "LINCS:LSM-3190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15554244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18359012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24447704") AnnotationAssertion( "Patent:CN101780063") AnnotationAssertion( "Patent:WO2011089289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2217885") AnnotationAssertion( "VSDB:2962") AnnotationAssertion( "Wikipedia:Amitriptyline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amitriptyline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine") AnnotationAssertion(Annotation( "ChEBI") "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene") AnnotationAssertion(Annotation( "ChemIDplus") "Amitriptylin") AnnotationAssertion( "CHEBI:2666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amitriptyline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (short-chain fatty acid) AnnotationAssertion( "An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "CH2OR") AnnotationAssertion( "45.017") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16633129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16870803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18203540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20148677") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SCFA") AnnotationAssertion(Annotation( "ChEBI") "SCFAs") AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty acids") AnnotationAssertion( "CHEBI:26666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "short-chain fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (siderophore) AnnotationAssertion( "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "siderophore") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ferrioxamine") AnnotationAssertion(Annotation( "ChEBI") "ferrioxamines") AnnotationAssertion(Annotation( "ChEBI") "ironophore") AnnotationAssertion(Annotation( "ChEBI") "siderochrome") AnnotationAssertion(Annotation( "ChEBI") "siderochromes") AnnotationAssertion(Annotation( "ChEBI") "siderophores") AnnotationAssertion( "CHEBI:26672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "siderophore") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (silicic acid) AnnotationAssertion( "0") AnnotationAssertion( "H4O4Si") AnnotationAssertion( "InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H") AnnotationAssertion( "RMAQACBXLXPBSY-UHFFFAOYSA-N") AnnotationAssertion( "96.11486") AnnotationAssertion( "95.98789") AnnotationAssertion( "O[Si](O)(O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10193-36-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2009") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0577") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silanetetrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrahydroxidosilicon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H4SiO4") AnnotationAssertion(Annotation( "ChEBI") "Kieselsaeure") AnnotationAssertion(Annotation( "ChEBI") "Orthokieselsaeure") AnnotationAssertion(Annotation( "IUPAC") "[Si(OH)4]") AnnotationAssertion(Annotation( "ChemIDplus") "monosilicic acid") AnnotationAssertion(Annotation( "ChemIDplus") "orthosilicic acid") AnnotationAssertion(Annotation( "ChemIDplus") "silicon tetrahydroxide") AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydroxysilane") AnnotationAssertion( "CHEBI:26675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicon molecular entity) AnnotationAssertion(Annotation( "ChEBI") "silicon molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "silicon compounds") AnnotationAssertion(Annotation( "ChEBI") "silicon molecular entities") AnnotationAssertion( "CHEBI:26677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amlodipine) AnnotationAssertion( "A fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25ClN2O5") AnnotationAssertion( "InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3") AnnotationAssertion( "HTIQEAQVCYTUBX-UHFFFAOYSA-N") AnnotationAssertion( "408.87600") AnnotationAssertion( "408.14520") AnnotationAssertion( "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3570229") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88150-42-9") AnnotationAssertion(Annotation( "DrugBank") "CAS:88150-42-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:88150-42-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:88150-42-9") AnnotationAssertion( "DrugBank:DB00381") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:183") AnnotationAssertion( "KEGG:C06825") AnnotationAssertion( "KEGG:D07450") AnnotationAssertion( "LINCS:LSM-1388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1532771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16422032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1834846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19450066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21591999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7522286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8310972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8310973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9156957") AnnotationAssertion( "Patent:EP89167") AnnotationAssertion( "Patent:US4572909") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3570229") AnnotationAssertion( "VSDB:2963") AnnotationAssertion( "Wikipedia:Amlodipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Ethyl-5-methyl (+-)-2-(2-aminoethoxymethyl)-4-(o-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "DrugBank") "Amlodipine Free Base") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amlodipine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amlodipine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "amlodipino") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "amlodipinum") AnnotationAssertion( "CHEBI:2668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amlodipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycerol phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium atom) AnnotationAssertion( "0") AnnotationAssertion( "Na") AnnotationAssertion( "InChI=1S/Na") AnnotationAssertion( "KEAYESYHFKHZAL-UHFFFAOYSA-N") AnnotationAssertion( "22.98977") AnnotationAssertion( "22.98977") AnnotationAssertion( "[Na]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-23-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16221") AnnotationAssertion( "KEGG:C01330") AnnotationAssertion( "WebElements:Na") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "11Na") AnnotationAssertion(Annotation( "IUPAC") "Na") AnnotationAssertion(Annotation( "ChemIDplus") "Natrium") AnnotationAssertion(Annotation( "IUPAC") "natrium") AnnotationAssertion(Annotation( "ChemIDplus") "sodio") AnnotationAssertion(Annotation( "ChEBI") "sodium") AnnotationAssertion( "CHEBI:26708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium hydrogensulfite) AnnotationAssertion( "An inorganic sodium salt having hydrogensulfite as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "HNaO3S") AnnotationAssertion( "InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1") AnnotationAssertion( "DWAQJAXMDSEUJJ-UHFFFAOYSA-M") AnnotationAssertion( "104.06191") AnnotationAssertion( "103.95441") AnnotationAssertion( "[Na+].OS([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605265115") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7631-90-5") AnnotationAssertion( "DrugBank:DB14015") AnnotationAssertion( "FooDB:FDB015420") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:22395") AnnotationAssertion( "KEGG:D02059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27905861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30429859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32714086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32785935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35114314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36440381") AnnotationAssertion( "Wikipedia:Sodium_bisulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydrogensulfite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E 222") AnnotationAssertion(Annotation( "ChEBI") "E222") AnnotationAssertion(Annotation( "ChEBI") "NaHSO3") AnnotationAssertion(Annotation( "IUPAC") "NaHSO3") AnnotationAssertion(Annotation( "ChEBI") "Natriumbisulfit") AnnotationAssertion(Annotation( "ChEBI") "Natriumhydrogensulfit") AnnotationAssertion(Annotation( "ChEBI") "hydrogen sulfite sodium") AnnotationAssertion(Annotation( "ChEBI") "primaeres Natriumsulfit") AnnotationAssertion(Annotation( "ChEBI") "saures Natriumsulfit") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulfite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium bisulphite") AnnotationAssertion(Annotation( "ChemIDplus") "sodium hydrogen sulfite") AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid monosodium salt") AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid sodium salt") AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, monosodium salt") AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid, sodium salt (1:1)") AnnotationAssertion( "CHEBI:26709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hydrogensulfite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium chloride) AnnotationAssertion( "An inorganic chloride salt having sodium(1+) as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "ClNa") AnnotationAssertion( "InChI=1S/ClH.Na/h1H;/q;+1/p-1") AnnotationAssertion( "FAPWRFPIFSIZLT-UHFFFAOYSA-M") AnnotationAssertion( "58.44247") AnnotationAssertion( "57.95862") AnnotationAssertion( "[Na+].[Cl-]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3534976") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7647-14-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7647-14-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7647-14-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:13673") AnnotationAssertion( "KEGG:C13563") AnnotationAssertion( "KEGG:D02056") AnnotationAssertion( "MetaCyc:NACL") AnnotationAssertion( "PPDB:595") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3534976") AnnotationAssertion( "Wikipedia:Sodium_Chloride") AnnotationAssertion(Annotation( "ChEBI") "sodium chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kochsalz") AnnotationAssertion(Annotation( "IUPAC") "NaCl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Natriumchlorid") AnnotationAssertion(Annotation( "ChEBI") "chlorure de sodium") AnnotationAssertion(Annotation( "ChEBI") "cloruro sodico") AnnotationAssertion(Annotation( "ChemIDplus") "common salt") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "halite") AnnotationAssertion(Annotation( "ChEBI") "natrii chloridum") AnnotationAssertion(Annotation( "ChemIDplus") "rock salt") AnnotationAssertion(Annotation( "ChemIDplus") "salt") AnnotationAssertion(Annotation( "ChemIDplus") "table salt") AnnotationAssertion( "CHEBI:26710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sodium compounds") AnnotationAssertion(Annotation( "ChEBI") "sodium molecular entities") AnnotationAssertion( "CHEBI:26712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium salt) AnnotationAssertion( "Any alkali metal salt having sodium(1+) as the cation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Natriumsalz") AnnotationAssertion(Annotation( "ChEBI") "Natriumsalze") AnnotationAssertion(Annotation( "ChEBI") "sodium salts") AnnotationAssertion( "CHEBI:26714") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amobarbital) AnnotationAssertion( "A member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by a 3-methylbutyl and an ethyl group at position 5. Amobarbital has been shown to exhibit sedative and hypnotic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C11H18N2O3") AnnotationAssertion( "InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "VIROVYVQCGLCII-UHFFFAOYSA-N") AnnotationAssertion( "226.27230") AnnotationAssertion( "226.13174") AnnotationAssertion( "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:211172") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-43-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-43-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-43-2") AnnotationAssertion( "DrugBank:DB01351") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:184") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:281708") AnnotationAssertion( "HMDB:HMDB0015440") AnnotationAssertion( "KEGG:C07536") AnnotationAssertion( "KEGG:D00555") AnnotationAssertion( "MetaCyc:CPD-5742") AnnotationAssertion( "Patent:US3507960") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:211172") AnnotationAssertion( "Wikipedia:Amobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(3-methylbutyl)barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-isoamylbarbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-isopentylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "amylobarbitone") AnnotationAssertion(Annotation( "ChemIDplus") "amytal") AnnotationAssertion(Annotation( "ChemIDplus") "barbamil") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "barbamyl") AnnotationAssertion( "CHEBI:2673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amobarbital") SubClassOf( ) # Class: (sphingenine) AnnotationAssertion( "A 2-aminooctadecene-1,3-diol having (2S,3R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "299.493") AnnotationAssertion( "299.28243") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sphingenines") AnnotationAssertion( "CHEBI:26738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingenine") SubClassOf( ) # Class: (sphingolipid) AnnotationAssertion( "Sphingolipids are a complex family of compounds that share a common structural feature, a sphingoid base backbone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sphingolipids") AnnotationAssertion( "CHEBI:26739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingolipid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (amodiaquine) AnnotationAssertion( "A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C20H22ClN3O") AnnotationAssertion( "InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)") AnnotationAssertion( "OVCDSSHSILBFBN-UHFFFAOYSA-N") AnnotationAssertion( "355.86100") AnnotationAssertion( "355.14514") AnnotationAssertion( "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:300962") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-42-0") AnnotationAssertion( "DrugBank:DB00613") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:186") AnnotationAssertion( "KEGG:C07626") AnnotationAssertion( "KEGG:D02922") AnnotationAssertion( "LINCS:LSM-4042") AnnotationAssertion( "PDBeChem:CQA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11044276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11971651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17046445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17222819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18419816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18855526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19024339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19245687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26206402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26597254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26647924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26735991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26851641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26900802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26930583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27031231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8885219") AnnotationAssertion( "Patent:US2474821") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:300962") AnnotationAssertion( "Wikipedia:Amodiaquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amodiaquine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amodiaquina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amodiaquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amodiaquinum") AnnotationAssertion( "CHEBI:2674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amodiaquine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (balsalazide) AnnotationAssertion( "A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond.") AnnotationAssertion( "0") AnnotationAssertion( "C17H15N3O6") AnnotationAssertion( "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+") AnnotationAssertion( "IPOKCKJONYRRHP-FMQUCBEESA-N") AnnotationAssertion( "357.31750") AnnotationAssertion( "357.09609") AnnotationAssertion( "OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8081576") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80573-04-2") AnnotationAssertion( "DrugBank:DB01014") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:284") AnnotationAssertion( "KEGG:D07488") AnnotationAssertion( "Patent:GB2080796") AnnotationAssertion( "Patent:US4412992") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8081576") AnnotationAssertion( "Wikipedia:Balsalazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(E)-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid") AnnotationAssertion(Annotation( "ChEBI") "(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid") AnnotationAssertion(Annotation( "IUPAC") "3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "5-[4-(2-carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "balsalazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "balsalazide") AnnotationAssertion(Annotation( "ChemIDplus") "balsalazido") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "balsalazidum") AnnotationAssertion( "CHEBI:267413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "balsalazide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphing-4-enine) AnnotationAssertion( "A sphingenine in which the C=C double bond is located at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m0/s1") AnnotationAssertion( "WWUZIQQURGPMPG-ZWKOTPCHSA-N") AnnotationAssertion( "299.49192") AnnotationAssertion( "299.28243") AnnotationAssertion( "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7794904") AnnotationAssertion( "LINCS:LSM-5718") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R)-2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion(Annotation( "IUPAC") "sphing-4-enine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-sphingenine") AnnotationAssertion( "CHEBI:26743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphing-4-enine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amoxapine) AnnotationAssertion( "A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16ClN3O") AnnotationAssertion( "InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2") AnnotationAssertion( "QWGDMFLQWFTERH-UHFFFAOYSA-N") AnnotationAssertion( "313.78100") AnnotationAssertion( "313.09819") AnnotationAssertion( "Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:832057") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14028-44-5") AnnotationAssertion(Annotation( "DrugBank") "CAS:14028-44-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:14028-44-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14028-44-5") AnnotationAssertion( "DrugBank:DB00543") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:191") AnnotationAssertion( "KEGG:D00228") AnnotationAssertion( "LINCS:LSM-2021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion( "Patent:FR1508536") AnnotationAssertion( "Patent:US3663696") AnnotationAssertion( "Wikipedia:Amoxapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Chloro-11-(1-piperazinyl)dibenz(b,f)(1,4)oxazepine") AnnotationAssertion(Annotation( "ChemIDplus") "Desmethylloxapin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amoxapina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amoxapine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amoxapinum") AnnotationAssertion( "CHEBI:2675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amoxapine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amoxicillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3O5S") AnnotationAssertion( "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "LSQZJLSUYDQPKJ-NJBDSQKTSA-N") AnnotationAssertion( "365.40400") AnnotationAssertion( "365.10454") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O") AnnotationAssertion( "CHEBI:133770") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4274654") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26787-78-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26787-78-0") AnnotationAssertion( "DrugBank:DB01060") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:192") AnnotationAssertion( "HMDB:HMDB0015193") AnnotationAssertion( "KEGG:C06827") AnnotationAssertion( "KEGG:D07452") AnnotationAssertion( "LINCS:LSM-5654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11906332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12850488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24595455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24759068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27731424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28987997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE1942693") AnnotationAssertion( "Patent:GB1241844") AnnotationAssertion( "Patent:GB978178") AnnotationAssertion( "Patent:US3192198") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4274654") AnnotationAssertion( "VSDB:1741") AnnotationAssertion( "Wikipedia:Amoxicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amoxicillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "AMPC") AnnotationAssertion(Annotation( "ChEBI") "AX") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Amolin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Amopenixin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amoxicillin anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Clamoxyl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Moxal") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-amino-p-hydroxybenzylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amoxicilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amoxicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amoxicilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amoxicillinum") AnnotationAssertion(Annotation( "ChEBI") "amoxycilin") AnnotationAssertion(Annotation( "ChemIDplus") "amoxycillin") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxyampicillin") AnnotationAssertion( "CHEBI:2676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amoxicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid antibiotic") SubClassOf( ) SubClassOf( ) # Class: (steroid hormone) AnnotationAssertion( "Any steroid that acts as hormone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Steroidhormon") AnnotationAssertion(Annotation( "ChEBI") "Steroidhormone") AnnotationAssertion(Annotation( "ChEBI") "hormona esteroide") AnnotationAssertion(Annotation( "ChEBI") "hormonas esteroideas") AnnotationAssertion(Annotation( "ChEBI") "hormone steroide") AnnotationAssertion(Annotation( "ChEBI") "hormones steroides") AnnotationAssertion(Annotation( "ChEBI") "steroid hormones") AnnotationAssertion( "CHEBI:26764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid hormone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid lactone) AnnotationAssertion( "KEGG:C15507") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid lactones") AnnotationAssertion( "CHEBI:26766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid lactone") SubClassOf( ) SubClassOf( ) # Class: (stigmastane) AnnotationAssertion( "0") AnnotationAssertion( "C29H52") AnnotationAssertion( "InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1") AnnotationAssertion( "GKBHKNPLNHLYHT-LWQAOISPSA-N") AnnotationAssertion( "400.72318") AnnotationAssertion( "400.40690") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8170826") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01040000") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "stigmastane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stigmastane") SubClassOf( ) # Class: (stilbene) AnnotationAssertion( "0") AnnotationAssertion( "C14H12") AnnotationAssertion( "InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H") AnnotationAssertion( "PJANXHGTPQOBST-UHFFFAOYSA-N") AnnotationAssertion( "180.24508") AnnotationAssertion( "180.09390") AnnotationAssertion( "[H]C(=C([H])c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1904445") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:588-59-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:588-59-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:67845") AnnotationAssertion( "Wikipedia:Stilbene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-(ethene-1,2-diyl)dibenzene") AnnotationAssertion(Annotation( "ChemIDplus") "stilbene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1'-(1,2-ethenediyl)bis[benzene]") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-(1,2-ethenediyl)bisbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-(1,2-ethenediyl)dibenzene") AnnotationAssertion(Annotation( "ChEBI") "1,1'-ethene-1,2-diyldibenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-diphenylethylene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,beta-diphenylethylene") AnnotationAssertion( "CHEBI:26775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stilbene") SubClassOf( ) SubClassOf( ) # Class: (stilbenoid) AnnotationAssertion( "Any olefinic compound characterised by a 1,2-diphenylethylene backbone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "stilbenes") AnnotationAssertion(Annotation( "ChEBI") "stilbenoids") AnnotationAssertion( "CHEBI:26776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stilbenoid") SubClassOf( ) SubClassOf( ) # Class: (streptomycins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptomycins") SubClassOf( ) SubClassOf( ) # Class: (amphetamine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-amphetamine (also known as levamphetamine or levoamphetamine) and (S)-amphetamine (also known as dexamfetamine or dextroamphetamine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N") AnnotationAssertion( "135.207") AnnotationAssertion( "135.10480") AnnotationAssertion( "CHEBI:51062") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:507867") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:300-62-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:300-62-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:300-62-9") AnnotationAssertion( "DrugBank:DB00182") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:406210") AnnotationAssertion( "HMDB:HMDB0014328") AnnotationAssertion( "KEGG:C07514") AnnotationAssertion( "KEGG:D07445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23889359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24408209") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:507867") AnnotationAssertion( "Wikipedia:Amphetamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amphetamine") AnnotationAssertion(Annotation( "ChEBI") "amphetamine") AnnotationAssertion(Annotation( "WHO_MedNet") "amphetamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(2R)-1-phenylpropan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-Phenylpropan-2-amin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-phenyl-2-aminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "Amfetamine") AnnotationAssertion(Annotation( "ChEBI") "Amphetamin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Benzedrine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylbenzeneethaneamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylphenylethylamine") AnnotationAssertion(Annotation( "WHO_MedNet") "amfetamina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amfetamine") AnnotationAssertion(Annotation( "ChemIDplus") "amfetaminum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amfetaminum") AnnotationAssertion(Annotation( "WHO_MedNet") "amphetaminium") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "anfetamina") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Phenylisopropylamin") AnnotationAssertion(Annotation( "ChemIDplus") "beta-aminopropylbenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-aminopropylbenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-phenylisopropylamine") AnnotationAssertion(Annotation( "ChemIDplus") "desoxynorephedrine") AnnotationAssertion(Annotation( "ChEBI") "rac-amphetamine") AnnotationAssertion( "CHEBI:2679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amphetamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinate) AnnotationAssertion( "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of succinic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "succinate anion") AnnotationAssertion(Annotation( "ChEBI") "succinates") AnnotationAssertion(Annotation( "ChEBI") "succinic acid anion") AnnotationAssertion( "CHEBI:26806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinate") SubClassOf( ) # Class: (carbohydrate phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate phosphates") AnnotationAssertion( "CHEBI:26816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (sulfuric ester) AnnotationAssertion( "An ester of an alcohol and sulfuric acid.") AnnotationAssertion( "0") AnnotationAssertion( "O4SR2") AnnotationAssertion( "96.06300") AnnotationAssertion( "95.95173") AnnotationAssertion( "[*]OS(=O)(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfate ester") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid ester") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid esters") AnnotationAssertion( "CHEBI:26819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfuric ester") SubClassOf( ) SubClassOf( ) # Class: (amphotericin B) AnnotationAssertion( "A macrolide antibiotic used to treat potentially life-threatening fungal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C47H73NO17") AnnotationAssertion( "InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1") AnnotationAssertion( "APKFDSVGJQXUKY-INPOYWNPSA-N") AnnotationAssertion( "924.07900") AnnotationAssertion( "923.48785") AnnotationAssertion( "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2") AnnotationAssertion( "CHEBI:106303") AnnotationAssertion( "CHEBI:566395") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4645978") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1397-89-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:1397-89-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1397-89-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1397-89-3") AnnotationAssertion( "DrugBank:DB00681") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:197") AnnotationAssertion( "KEGG:C06573") AnnotationAssertion( "KEGG:D00203") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK06000002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11429202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11930683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15793154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16120633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16793999") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1732516") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17507115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33846129") AnnotationAssertion( "Patent:US2908611") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4645978") AnnotationAssertion( "Wikipedia:Amphotericin_B") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "AMPH-B") AnnotationAssertion(Annotation( "DrugBank") "Amphotericine B") AnnotationAssertion(Annotation( "DrugBank") "Liposomal Amphotericin B") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfotericina B") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amphotericin B") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amphotericine B") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amphotericinum B") AnnotationAssertion( "CHEBI:2682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amphotericin B") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfates) AnnotationAssertion( "Salts and esters of sulfuric acid") AnnotationAssertion(Annotation( "ChEBI") "sulfates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid derivative") AnnotationAssertion(Annotation( "ChEBI") "sulphates") AnnotationAssertion( "CHEBI:26820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfates") SubClassOf( ) # Class: (sulfide) AnnotationAssertion( "Any sulfur molecular entity that involves either covalently bonded or anionic sulfur.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulphides") AnnotationAssertion( "CHEBI:26822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfide") SubClassOf( ) # Class: (sulfites) AnnotationAssertion( "Any sulfurous acid derivative that is a salt or an ester of sulfurous acid.") AnnotationAssertion( "Wikipedia:Sulfite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Sulfite") AnnotationAssertion(Annotation( "ChEBI") "sulfito") AnnotationAssertion(Annotation( "ChEBI") "sulfitos") AnnotationAssertion(Annotation( "ChEBI") "sulphites") AnnotationAssertion( "CHEBI:26823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfites") SubClassOf( ) # Class: (dihydroxybenzenesulfonic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26826") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxybenzenesulfonic acid") SubClassOf( ) SubClassOf( ) # Class: (sulfonium compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonium compound") SubClassOf( ) # Class: (sulfur atom) AnnotationAssertion( "0") AnnotationAssertion( "S") AnnotationAssertion( "InChI=1S/S") AnnotationAssertion( "NINIDFKCEFEMDL-UHFFFAOYSA-N") AnnotationAssertion( "32.06600") AnnotationAssertion( "31.97207") AnnotationAssertion( "[S]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7704-34-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7704-34-9") AnnotationAssertion( "KEGG:C00087") AnnotationAssertion( "KEGG:D06527") AnnotationAssertion( "PPDB:605") AnnotationAssertion( "WebElements:S") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfur") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "16S") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Elemental sulfur") AnnotationAssertion(Annotation( "IUPAC") "S") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S") AnnotationAssertion(Annotation( "ChEBI") "Schwefel") AnnotationAssertion(Annotation( "ChEBI") "azufre") AnnotationAssertion(Annotation( "ChEBI") "soufre") AnnotationAssertion(Annotation( "ChEBI") "sulfur") AnnotationAssertion(Annotation( "UniProt") "sulfur") AnnotationAssertion(Annotation( "ChEBI") "sulphur") AnnotationAssertion(Annotation( "IUPAC") "theion") AnnotationAssertion( "CHEBI:26833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur-containing amino acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfur-containing amino acids") AnnotationAssertion( "CHEBI:26834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur-containing amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur molecular entity) AnnotationAssertion(Annotation( "ChEBI") "sulfur molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfur molecular entities") AnnotationAssertion( "CHEBI:26835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfuric acid) AnnotationAssertion( "A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom.") AnnotationAssertion( "0") AnnotationAssertion( "H2O4S") AnnotationAssertion( "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)") AnnotationAssertion( "QAOWNCQODCNURD-UHFFFAOYSA-N") AnnotationAssertion( "98.07948") AnnotationAssertion( "97.96738") AnnotationAssertion( "[H]OS(=O)(=O)O[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7664-93-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7664-93-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7664-93-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2122") AnnotationAssertion( "KEGG:C00059") AnnotationAssertion( "KEGG:D05963") AnnotationAssertion( "KNApSAcK:C00007530") AnnotationAssertion( "MolBase:4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13568755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16122922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19397353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22047659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22204399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22267186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22296037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22435616") AnnotationAssertion( "PPDB:606") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2037554") AnnotationAssertion( "Wikipedia:Sulfuric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfuric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen tetraoxosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidodioxidosulfur") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen tetraoxosulfate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen tetraoxosulfate(VI)") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfuric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxosulfuric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acide sulfurique") AnnotationAssertion(Annotation( "ChemIDplus") "Acido sulfurico") AnnotationAssertion(Annotation( "ChemIDplus") "Acidum sulfuricum") AnnotationAssertion(Annotation( "IUPAC") "H2SO4") AnnotationAssertion(Annotation( "ChemIDplus") "Schwefelsaeureloesungen") AnnotationAssertion(Annotation( "MolBase") "[S(OH)2O2]") AnnotationAssertion(Annotation( "IUPAC") "[SO2(OH)2]") AnnotationAssertion(Annotation( "MolBase") "sulphuric acid") AnnotationAssertion( "CHEBI:26836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfuric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tannin) AnnotationAssertion( "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol.") AnnotationAssertion( "Wikipedia:Tannin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tannins") AnnotationAssertion( "CHEBI:26848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tannin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartaric acid) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O6") AnnotationAssertion( "150.08684") AnnotationAssertion( "150.01644") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725148") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6270431") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133-37-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:133-37-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24507823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24556732") AnnotationAssertion( "YMDB:YMDB01788") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(2R,3R)-2,3-dihydroxybutanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2R,3R)-rel-2,3-dihydroxybutanedioic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(2RS,3RS)-tartaric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R*,R*)-2,3-dihydroxybutanedioic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Traubensaeure") AnnotationAssertion(Annotation( "ChEBI") "Vogesensaeure") AnnotationAssertion(Annotation( "ChEBI") "acide tartrique") AnnotationAssertion(Annotation( "ChEBI") "acido tartarico") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dl-tartaric acid") AnnotationAssertion(Annotation( "ChEBI") "para-Weinsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "paratartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "racemic acid") AnnotationAssertion(Annotation( "ChemIDplus") "racemic tartaric acid") AnnotationAssertion(Annotation( "ChEBI") "racemische Weinsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "resolvable tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "uvic acid") AnnotationAssertion( "CHEBI:26849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartaric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amsacrine) AnnotationAssertion( "A sulfonamide that is N-phenylmethanesulfonamide substituted by a methoxy group at position 3 and an acridin-9-ylamino group at position 4. It exhibits antineoplastic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C21H19N3O3S") AnnotationAssertion( "InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)") AnnotationAssertion( "XCPGHVQEEXUHNC-UHFFFAOYSA-N") AnnotationAssertion( "393.45900") AnnotationAssertion( "393.11471") AnnotationAssertion( "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:500176") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51264-14-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51264-14-3") AnnotationAssertion( "DrugBank:DB00276") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:203") AnnotationAssertion( "HMDB:HMDB0014421") AnnotationAssertion( "KEGG:C01553") AnnotationAssertion( "KEGG:D02321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17675230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9625435") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:500176") AnnotationAssertion( "Wikipedia:Amsacrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amsacrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(9-Acridinylamino)methanesulfon-m-anisidide") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(9-Acridinylamino)methanesulfon-meta-anisidide") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(9-Acridinylamino)methanesulphon-m-anisidide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amsacrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amsacrinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "mAMSA") AnnotationAssertion( "CHEBI:2687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amsacrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpene ketone) AnnotationAssertion( "Any terpenoid which contains a keto group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpene ketone") SubClassOf( ) SubClassOf( ) # Class: (terpenoid) AnnotationAssertion( "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group.") AnnotationAssertion( "Wikipedia:Terpenoid") AnnotationAssertion(Annotation( "ChEBI") "Terpenoid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "terpenoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "terpenoide") AnnotationAssertion(Annotation( "IUPAC") "terpenoides") AnnotationAssertion( "CHEBI:26873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpenol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpenol") SubClassOf( ) # Class: (terpineol) AnnotationAssertion( "A family of monoterpenols that have a p-menthane skeleton containing one double bond and bearing a single hydroxy substituent.") AnnotationAssertion( "Wikipedia:Terpineol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpineol") SubClassOf( ) SubClassOf( ) # Class: (tertiary alcohol) AnnotationAssertion( "A tertiary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has three other carbon atoms attached to it.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7OR3") AnnotationAssertion( "71.09780") AnnotationAssertion( "71.04969") AnnotationAssertion( "OC(C[*])(C[*])C[*]") AnnotationAssertion(Annotation( "ChEBI") "tertiary alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary alcohols") AnnotationAssertion( "CHEBI:26878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary alcohol") SubClassOf( ) # Class: (tetrachlorobenzene) AnnotationAssertion( "Any member of the class of chlorobenzenes carrying four chloro groups at unspecified positions.") AnnotationAssertion( "0") AnnotationAssertion( "C6H2Cl4") AnnotationAssertion( "215.892") AnnotationAssertion( "213.89106") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:12408-10-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrachlorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Tetrachlorbenzol") AnnotationAssertion( "CHEBI:26888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrachlorobenzene") SubClassOf( ) # Class: (tetracyclines) AnnotationAssertion( "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracyclines") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzyltetrahydroisoquinoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzyltetrahydroisoquinolines") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrobenzylisoquinolines") AnnotationAssertion( "CHEBI:26901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyltetrahydroisoquinoline") SubClassOf( ) # Class: (tetrahydrofolic acid) AnnotationAssertion( "A group of heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with one or more L-glutamic acid units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolates") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolic acids") AnnotationAssertion( "CHEBI:26907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxolanes) AnnotationAssertion( "Any oxacycle having an oxolane (tetrahydrofuran) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxolanes") SubClassOf( ) SubClassOf( ) # Class: (tetrapyrrole) AnnotationAssertion( "A natural pigment containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrapyrrole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrapyrroles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a tetrapyrrole") AnnotationAssertion( "CHEBI:26932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrapyrrole") SubClassOf( ) SubClassOf( ) # Class: (tetraric acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetraric acids") AnnotationAssertion( "CHEBI:26933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetraric acid") SubClassOf( ) SubClassOf( ) # Class: (tetraterpenoid) AnnotationAssertion( "Any terpenoid derived from a tetraterpene. The term includes compounds in which the C40 skeleton of the parent tetraterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMPR0107") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraterpenoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "C40 isoprenoids") AnnotationAssertion(Annotation( "ChEBI") "tetraterpenoides") AnnotationAssertion( "CHEBI:26935") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetraterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vitamin B1) AnnotationAssertion( "Any member of the group of 1,3-thiazolium cations that exhibit biological activity against vitamin B1 deficiency in animals. Symptoms of vitamin B1 deficiency include constipation, loss of apetite, fatigue, nausea, delirium, blurry vision and muscle weakness. Severe vitamin B1 deficiency can also lead to a disease known as beriberi. Vitamin B1 consists of the vitamer thiamin and its acid, aldehyde and phosphorylated derivatives (and their corresponding ionized, salt and hydrate forms).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28859374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32554808") AnnotationAssertion(Annotation( "ChEBI") "vitamin B1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiamine") AnnotationAssertion(Annotation( "ChEBI") "thiamines") AnnotationAssertion(Annotation( "ChEBI") "thiamins") AnnotationAssertion(Annotation( "ChEBI") "vitamin B1 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B1 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamins B1") AnnotationAssertion( "CHEBI:26948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B1") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (thiocarboxylic ester) AnnotationAssertion( "An ester in which one or both oxygens of an ester group have been replaced by divalent sulfur.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiocarboxylic esters") AnnotationAssertion( "CHEBI:26959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiocarboxylic ester") SubClassOf( ) SubClassOf( ) # Class: (thiophenes) AnnotationAssertion( "Compounds containing at least one thiophene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:26961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiophenes") SubClassOf( ) # Class: (organic heterotricyclic compound) AnnotationAssertion( "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterotricyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "organic heterotricyclic compounds") AnnotationAssertion( "CHEBI:26979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterotricyclic compound") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (threonine) AnnotationAssertion( "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO3") AnnotationAssertion( "119.119") AnnotationAssertion( "119.05824") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8204750") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-68-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:80-68-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11379295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15221503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion( "Wikipedia:Threonine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "threonine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Threonin") AnnotationAssertion( "CHEBI:26986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "threonine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tin atom) AnnotationAssertion( "0") AnnotationAssertion( "Sn") AnnotationAssertion( "InChI=1S/Sn") AnnotationAssertion( "ATJFFYVFTNAWJD-UHFFFAOYSA-N") AnnotationAssertion( "118.71000") AnnotationAssertion( "119.90220") AnnotationAssertion( "[Sn]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-31-5") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0585") AnnotationAssertion( "WebElements:Sn") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "50Sn") AnnotationAssertion(Annotation( "IUPAC") "Sn") AnnotationAssertion(Annotation( "ChemIDplus") "Zinn") AnnotationAssertion(Annotation( "ChEBI") "estano") AnnotationAssertion(Annotation( "ChEBI") "etain") AnnotationAssertion(Annotation( "IUPAC") "stannum") AnnotationAssertion(Annotation( "ChEBI") "tin") AnnotationAssertion( "CHEBI:27007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tin atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tin molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tin compounds") AnnotationAssertion(Annotation( "ChEBI") "tin molecular entities") AnnotationAssertion( "CHEBI:27008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tin molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tocopherol) AnnotationAssertion( "A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1406-66-2") AnnotationAssertion( "Wikipedia:Tocopherol") AnnotationAssertion(Annotation( "ChemIDplus") "Tocopherol") AnnotationAssertion(Annotation( "ChEBI") "tocopherol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Methyltocols") AnnotationAssertion(Annotation( "ChemIDplus") "Tocopherols") AnnotationAssertion(Annotation( "ChEBI") "tocoferol") AnnotationAssertion(Annotation( "ChEBI") "tocoferoles") AnnotationAssertion(Annotation( "ChEBI") "tocopherols") AnnotationAssertion( "CHEBI:27013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocopherol") SubClassOf( ) # Class: (toluate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "toluates") AnnotationAssertion( "CHEBI:27021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toluate") SubClassOf( ) # Class: (toluenes) AnnotationAssertion( "Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toluenes") SubClassOf( ) # Class: (toxin) AnnotationAssertion( "Poisonous substance produced by a biological organism such as a microbe, animal or plant.") AnnotationAssertion( "Wikipedia:Toxin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "toxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "toxins") AnnotationAssertion( "CHEBI:27026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toxin") SubClassOf( ) SubClassOf( ) # Class: (micronutrient) AnnotationAssertion( "Any nutrient required in small quantities by organisms throughout their life in order to orchestrate a range of physiological functions.") AnnotationAssertion( "Wikipedia:Micronutrient") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "micronutrients") AnnotationAssertion(Annotation( "ChEBI") "trace elements") AnnotationAssertion( "CHEBI:27027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "micronutrient") SubClassOf( ) # Class: (anastrozole) AnnotationAssertion( "A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N5") AnnotationAssertion( "InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3") AnnotationAssertion( "YBBLVLTVTVSKRW-UHFFFAOYSA-N") AnnotationAssertion( "293.36630") AnnotationAssertion( "293.16405") AnnotationAssertion( "CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8005958") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120511-73-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:120511-73-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120511-73-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:120511-73-1") AnnotationAssertion( "DrugBank:DB01217") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:210") AnnotationAssertion( "KEGG:C08159") AnnotationAssertion( "KEGG:D00960") AnnotationAssertion( "LINCS:LSM-5631") AnnotationAssertion( "Patent:EP296749") AnnotationAssertion( "Patent:US4935437") AnnotationAssertion( "Wikipedia:Anastrozole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Anastrozol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha,alpha',alpha'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "anastrozole") AnnotationAssertion( "CHEBI:2704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anastrozole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (transition element atom) AnnotationAssertion( "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "transition element") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Uebergangselement") AnnotationAssertion(Annotation( "ChEBI") "Uebergangsmetalle") AnnotationAssertion(Annotation( "ChEBI") "metal de transicion") AnnotationAssertion(Annotation( "ChEBI") "metal de transition") AnnotationAssertion(Annotation( "ChEBI") "metales de transicion") AnnotationAssertion(Annotation( "ChEBI") "metaux de transition") AnnotationAssertion(Annotation( "ChEBI") "transition element") AnnotationAssertion(Annotation( "ChEBI") "transition elements") AnnotationAssertion(Annotation( "ChEBI") "transition metal") AnnotationAssertion(Annotation( "ChEBI") "transition metals") AnnotationAssertion( "CHEBI:27081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "transition element atom") SubClassOf( ) # Class: (trehalose) AnnotationAssertion( "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1") AnnotationAssertion( "HDTRYLNUVZCQOY-MFAKQEFJSA-N") AnnotationAssertion( "342.29650") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trehalose") SubClassOf( ) # Class: (tricarboxylic acid trianion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylate") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylates") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acid trianions") AnnotationAssertion( "CHEBI:27092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricarboxylic acid trianion") SubClassOf( ) SubClassOf( ) # Class: (tricarboxylic acid) AnnotationAssertion( "An oxoacid containing three carboxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C3H3O6R") AnnotationAssertion( "135.052") AnnotationAssertion( "134.99296") AnnotationAssertion( "Wikipedia:Tricarboxylic_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Tricarbonsaeure") AnnotationAssertion(Annotation( "ChEBI") "Trikarbonsaeure") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acids") AnnotationAssertion( "CHEBI:27093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trichlorobenzene) AnnotationAssertion( "Any member of the class of chlorobenzenes carrying three chloro substituents at unspecified positions.") AnnotationAssertion( "0") AnnotationAssertion( "C6H3Cl3") AnnotationAssertion( "181.447") AnnotationAssertion( "179.93003") AnnotationAssertion( "Wikipedia:Trichlorobenzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichlorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Trichlorbenzol") AnnotationAssertion( "CHEBI:27096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichlorobenzene") SubClassOf( ) # Class: (trifluoroacetate) AnnotationAssertion( "-1") AnnotationAssertion( "C2F3O2") AnnotationAssertion( "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1") AnnotationAssertion( "DTQVDTLACAAQTR-UHFFFAOYSA-M") AnnotationAssertion( "113.01541") AnnotationAssertion( "112.98559") AnnotationAssertion( "[O-]C(=O)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14477-72-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14477-72-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82342") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0799") AnnotationAssertion(Annotation( "ChEBI") "trifluoroacetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trifluoroacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CF3CO2 anion") AnnotationAssertion(Annotation( "ChEBI") "CF3COO(-)") AnnotationAssertion(Annotation( "IUPAC") "tfa") AnnotationAssertion(Annotation( "ChemIDplus") "trifluoroacetic acid, ion(1-)") AnnotationAssertion( "CHEBI:27110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluoroacetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trihydroxy-5beta-cholanic acid) AnnotationAssertion( "0") AnnotationAssertion( "C24H40O5") AnnotationAssertion( "408.572") AnnotationAssertion( "408.28757") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trihydroxy-5beta-cholanic acids") AnnotationAssertion( "CHEBI:27114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxy-5beta-cholanic acid") SubClassOf( ) # Class: (trihydroxybenzoic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trihydroxybenzoic acids") AnnotationAssertion( "CHEBI:27115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxybenzoic acid") SubClassOf( ) # Class: (trihydroxyflavone) AnnotationAssertion( "Any hydroxyflavone carrying three hydroxy groups at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trihydroxyflavones") AnnotationAssertion( "CHEBI:27116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxyflavone") SubClassOf( ) # Class: (trimethylxanthine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trimethylxanthines") AnnotationAssertion( "CHEBI:27134") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimethylxanthine") SubClassOf( ) # Class: (triol) AnnotationAssertion( "A chemical compound containing three hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triols") AnnotationAssertion( "CHEBI:27136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triol") SubClassOf( ) # Class: (triose) AnnotationAssertion( "A monosaccharide containing three carbon atoms, which is important in respiration. Only two trioses occur naturally: the aldotriose glyceraldehyde and the ketotriose dihydroxyacetone.") AnnotationAssertion(Annotation( "ChEBI") "triose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trioses") AnnotationAssertion( "CHEBI:27137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triose") SubClassOf( ) # Class: (N,N-dimethylethanolamine) AnnotationAssertion( "A tertiary amine that is ethanolamine having two N-methyl substituents.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11NO") AnnotationAssertion( "InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3") AnnotationAssertion( "UEEJHVSXFDXPFK-UHFFFAOYSA-N") AnnotationAssertion( "89.13620") AnnotationAssertion( "89.08406") AnnotationAssertion( "CN(C)CCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209235") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-01-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-01-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:787") AnnotationAssertion( "HMDB:HMDB0032231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:112632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:150413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15675889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17300230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22300295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:251230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3173167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3361965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6099712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6106283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6679337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6694079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7020434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:830732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:850128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:913228") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209235") AnnotationAssertion( "Wikipedia:Dimethylethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(dimethylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethylethanolamine") AnnotationAssertion(Annotation( "ChEBI") "N,N-dimethylethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-Hydroxyethyl)dimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Dimethylamino)-1-ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N,N-Dimethylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Dimethylaminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "DMAE") AnnotationAssertion(Annotation( "ChEBI") "DMEA") AnnotationAssertion(Annotation( "ChemIDplus") "Deanol") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyl(2-hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyl(hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaethanolamin") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylaminoaethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylmonoethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyl-2-aminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyl-2-hydroxyethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyl-N-(2-hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyl-N-(beta-hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethylaminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Hydroxyethyl)dimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-Dimethylaminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Norcholine") AnnotationAssertion(Annotation( "ChemIDplus") "Propamine A") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Dimethylaminoethyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hydroxyethyldimethylamine") AnnotationAssertion( "CHEBI:271436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N-dimethylethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trisaccharide) AnnotationAssertion( "Wikipedia:Trisaccharide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trisaccharides") AnnotationAssertion( "CHEBI:27150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trisaccharide") SubClassOf( ) # Class: (monoatomic trication) AnnotationAssertion( "+3") AnnotationAssertion( "0.00000") AnnotationAssertion( "[*+3]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic trications") AnnotationAssertion(Annotation( "ChEBI") "trivalent inorganic cations") AnnotationAssertion( "CHEBI:27153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic trication") SubClassOf( ) SubClassOf( ) # Class: (anethole) AnnotationAssertion( "A monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12O") AnnotationAssertion( "InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3") AnnotationAssertion( "RUVINXPYWBROJD-UHFFFAOYSA-N") AnnotationAssertion( "148.20170") AnnotationAssertion( "148.08882") AnnotationAssertion( "COc1ccc(C=CC)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104-46-1") AnnotationAssertion( "LINCS:LSM-37103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24689303") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774229") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methoxy-4-(prop-1-en-1-yl)benzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "methyl 4-(prop-1-en-1-yl)phenyl ether") AnnotationAssertion(Annotation( "ChEBI") "p-propenylanisole") AnnotationAssertion( "CHEBI:2716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anethole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptamines) AnnotationAssertion( "Tryptamine and its substitution derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptamines") SubClassOf( ) # Class: (tryptophan derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of tryptophan at the amino group or the carboxy group, or from the replacement of any hydrogen of tryptophan by a heteroatom. The definition normally excludes peptides containing tryptophan residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tryptophan derivatives") AnnotationAssertion( "CHEBI:27164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptophan derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heterobicyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterobicyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "organic heterobicyclic compounds") AnnotationAssertion( "CHEBI:27171") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterobicyclic compound") SubClassOf( ) SubClassOf( ) # Class: (tyramines) AnnotationAssertion( "Aralkylamino compounds which contain a tyramine skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyramines") SubClassOf( ) SubClassOf( ) # Class: (L-tyrosine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-tyrosine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine derivatives") AnnotationAssertion( "CHEBI:27177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (univalent carboacyl group) AnnotationAssertion( "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "univalent acyl group") AnnotationAssertion(Annotation( "ChEBI") "univalent carboacyl groups") AnnotationAssertion(Annotation( "ChEBI") "univalent carboxylic acyl groups") AnnotationAssertion( "CHEBI:27207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "univalent carboacyl group") SubClassOf( ) # Class: (unsaturated fatty acid) AnnotationAssertion( "Any fatty acid containing at least one C=C or C#C bond.") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA0103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5322381") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkene acid") AnnotationAssertion(Annotation( "ChEBI") "olefinic acid") AnnotationAssertion(Annotation( "ChEBI") "unsaturated fatty acids") AnnotationAssertion(Annotation( "LIPID_MAPS") "unsaturated fatty acids") AnnotationAssertion( "CHEBI:27208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "unsaturated fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uranium atom) AnnotationAssertion( "0") AnnotationAssertion( "U") AnnotationAssertion( "InChI=1S/U") AnnotationAssertion( "JFALSRSLKYAFGM-UHFFFAOYSA-N") AnnotationAssertion( "238.02890") AnnotationAssertion( "238.05079") AnnotationAssertion( "[U]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-61-1") AnnotationAssertion( "WebElements:U") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "uranium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "92U") AnnotationAssertion(Annotation( "IUPAC") "U") AnnotationAssertion(Annotation( "ChEBI") "Uran") AnnotationAssertion(Annotation( "ChEBI") "uranio") AnnotationAssertion(Annotation( "ChEBI") "uranium") AnnotationAssertion( "CHEBI:27214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uranium atom") SubClassOf( ) SubClassOf( ) # Class: (uridine 5'-phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "uridine 5'-phosphates") AnnotationAssertion( "CHEBI:27232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine 5'-phosphate") SubClassOf( ) # Class: (uridine phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "uridine phosphates") AnnotationAssertion( "CHEBI:27237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine phosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uridines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridines") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valine) AnnotationAssertion( "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)") AnnotationAssertion( "KZSNJWFQEVHDMF-UHFFFAOYSA-N") AnnotationAssertion( "117.14638") AnnotationAssertion( "117.07898") AnnotationAssertion( "CC(C)C(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506689") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:516-06-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:516-06-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:516-06-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49877") AnnotationAssertion( "KEGG:C16436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506689") AnnotationAssertion( "Wikipedia:Valine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "valine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-methylbutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "DL-valine") AnnotationAssertion(Annotation( "IUPAC") "Hval") AnnotationAssertion(Annotation( "ChEBI") "Valin") AnnotationAssertion(Annotation( "ChEBI") "valina") AnnotationAssertion( "CHEBI:27266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of valine by a heteroatom. The definition normally excludes peptides containing valine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vanadium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "vanadium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vanadium compounds") AnnotationAssertion(Annotation( "ChEBI") "vanadium molecular entities") AnnotationAssertion( "CHEBI:27275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vinca alkaloid) AnnotationAssertion( "A group of indole-indoline dimers which are alkaloids obtained from the Vinca genus of plants, together with semi-synthetic and fully synthetic analogues.") AnnotationAssertion( "Wikipedia:Vinca_alkaloid") AnnotationAssertion(Annotation( "ChEBI") "vinca alkaloid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vinca alkaloids") AnnotationAssertion(Annotation( "ChEBI") "vincaleukoblastines") AnnotationAssertion( "CHEBI:27288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinca alkaloid") SubClassOf( ) # Class: (vitamin D) AnnotationAssertion( "Any member of a group of fat-soluble hydroxy seco-steroids that exhibit biological activity against vitamin D deficiency. Vitamin D can be obtained from sun exposure, food and supplements and is biologically inactive and converted into the biologically active calcitriol via double hydroxylation in the body.") AnnotationAssertion( "MetaCyc:Vitamin-D") AnnotationAssertion( "Wikipedia:Vitamin_D") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D vitamins") AnnotationAssertion(Annotation( "ChEBI") "vitamin D vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin D vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamin Ds") AnnotationAssertion(Annotation( "ChEBI") "vitamins D") AnnotationAssertion( "CHEBI:27300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin D") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vitamin B6) AnnotationAssertion( "Any member of the group of pyridines that exhibit biological activity against vitamin B6 deficiency. Vitamin B6 deficiency is associated with microcytic anemia, electroencephalographic abnormalities, dermatitis with cheilosis (scaling on the lips and cracks at the corners of the mouth) and glossitis (swollen tongue), depression and confusion, and weakened immune function. Vitamin B6 consists of the vitamers pyridoxine, pyridoxal, and pyridoxamine and their respective 5'-phosphate esters (and includes their corresponding ionized and salt forms).") AnnotationAssertion(Annotation( "ChEBI") "Vitamin B6") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "vitamin B-6") AnnotationAssertion(Annotation( "ChEBI") "vitamin B6 vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin B6 vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamina B6") AnnotationAssertion(Annotation( "ChEBI") "vitamine B6") AnnotationAssertion(Annotation( "ChEBI") "vitamins B6") AnnotationAssertion( "CHEBI:27306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B6") SubClassOf( ) SubClassOf( ) # Class: (volatile oil component) AnnotationAssertion( "Any plant metabolite that is found naturally as a component of a volatile oil.") AnnotationAssertion( "Wikipedia:Essential_oil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "essential oil component") AnnotationAssertion(Annotation( "ChEBI") "essential oil components") AnnotationAssertion(Annotation( "ChEBI") "ethereal oil component") AnnotationAssertion(Annotation( "ChEBI") "ethereal oil components") AnnotationAssertion(Annotation( "ChEBI") "volatile oil components") AnnotationAssertion( "CHEBI:27311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "volatile oil component") SubClassOf( ) SubClassOf( ) # Class: (water-soluble vitamin (role)) AnnotationAssertion( "Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "wasserloesliche Vitamine") AnnotationAssertion(Annotation( "ChEBI") "water-soluble vitamin") AnnotationAssertion(Annotation( "ChEBI") "water-soluble vitamins") AnnotationAssertion( "CHEBI:27314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "water-soluble vitamin (role)") SubClassOf( ) # Class: (xanthophyll) AnnotationAssertion( "A subclass of carotenoids consisting of the oxygenated carotenes.") AnnotationAssertion( "DrugBank:DB00137") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xanthophylls") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "xanthophylls") AnnotationAssertion( "CHEBI:27325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xanthophyll") SubClassOf( ) # Class: (xylene) AnnotationAssertion( "0") AnnotationAssertion( "C8H10") AnnotationAssertion( "106.165") AnnotationAssertion( "106.07825") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1330-20-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1330-20-7") AnnotationAssertion( "KEGG:C19551") AnnotationAssertion( "Wikipedia:Xylene") AnnotationAssertion(Annotation( "ChEBI") "xylene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xylene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dimethylbenzol") AnnotationAssertion(Annotation( "ChemIDplus") "Xylol") AnnotationAssertion(Annotation( "ChemIDplus") "Xylole") AnnotationAssertion(Annotation( "IUPAC") "dimethylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "methyl toluene") AnnotationAssertion(Annotation( "ChemIDplus") "methyltoluene") AnnotationAssertion(Annotation( "ChEBI") "xileno") AnnotationAssertion(Annotation( "ChEBI") "xilenos") AnnotationAssertion(Annotation( "ChemIDplus") "xylenes") AnnotationAssertion( "CHEBI:27338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xylene") SubClassOf( ) SubClassOf( ) # Class: (yohimban alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "yohimban alkaloid") SubClassOf( ) # Class: (zinc atom) AnnotationAssertion( "0") AnnotationAssertion( "Zn") AnnotationAssertion( "InChI=1S/Zn") AnnotationAssertion( "HCHKCACWOHOZIP-UHFFFAOYSA-N") AnnotationAssertion( "65.39000") AnnotationAssertion( "63.92914") AnnotationAssertion( "[Zn]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-66-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-66-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16321") AnnotationAssertion( "KEGG:C00038") AnnotationAssertion( "PDBeChem:ZN") AnnotationAssertion( "WebElements:Zn") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "30Zn") AnnotationAssertion(Annotation( "ChEBI") "Zink") AnnotationAssertion(Annotation( "IUPAC") "Zn") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zn(II)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zn2+") AnnotationAssertion(Annotation( "ChEBI") "cinc") AnnotationAssertion(Annotation( "ChEBI") "zinc") AnnotationAssertion(Annotation( "ChEBI") "zincum") AnnotationAssertion( "CHEBI:27363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc compounds") AnnotationAssertion(Annotation( "ChEBI") "zinc molecular entities") AnnotationAssertion( "CHEBI:27364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc ion) AnnotationAssertion(Annotation( "ChEBI") "zinc ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc ions") AnnotationAssertion( "CHEBI:27365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc ion") SubClassOf( ) SubClassOf( ) # Class: (zwitterion) AnnotationAssertion( "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zwitterion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zwitterions") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "compose zwitterionique") AnnotationAssertion(Annotation( "IUPAC") "compuestos zwitterionicos") AnnotationAssertion(Annotation( "IUPAC") "zwitteriones") AnnotationAssertion(Annotation( "IUPAC") "zwitterionic compounds") AnnotationAssertion( "CHEBI:27369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zwitterion") SubClassOf( ) # Class: (pantothenol) AnnotationAssertion( "A monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C9H19NO4") AnnotationAssertion( "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1") AnnotationAssertion( "SNPLKNRPJHDVJA-ZETCQYMHSA-N") AnnotationAssertion( "205.25150") AnnotationAssertion( "205.13141") AnnotationAssertion( "CC(C)(CO)[C@@H](O)C(=O)NCCCO") AnnotationAssertion( "CHEBI:25849") AnnotationAssertion( "CHEBI:7917") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1724947") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81-13-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:838") AnnotationAssertion( "KEGG:C05944") AnnotationAssertion( "KEGG:D00193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24506320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24759689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25040679") AnnotationAssertion( "Patent:CH227706") AnnotationAssertion( "Patent:GB582156") AnnotationAssertion( "Patent:US2413077") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1724947") AnnotationAssertion( "Wikipedia:Dexpanthenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pantothenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-Panthenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bepanthen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bepanthene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bepantol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cozyme") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D(+)-Panthenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D(+)-Pantothenyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-P-A Injection") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Panthenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dexpanthenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ilopan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ilopan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Motilyn") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Pantoyl-propanolamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Panadon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Panthenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Panthoderm") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pantol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pantothenyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Provitamin B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Synapan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thenalton") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zentinic") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "d-Pantothenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "d-Pantothenyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexpanthenol") AnnotationAssertion( "CHEBI:27373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantothenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vincaleukoblastine) AnnotationAssertion( "0") AnnotationAssertion( "C46H58N4O9") AnnotationAssertion( "InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1") AnnotationAssertion( "JXLYSJRDGCGARV-XQKSVPLYSA-N") AnnotationAssertion( "810.97410") AnnotationAssertion( "810.42038") AnnotationAssertion( "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC") AnnotationAssertion( "CHEBI:27287") AnnotationAssertion( "CHEBI:46447") AnnotationAssertion( "CHEBI:9983") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4779207") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:865-21-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:865-21-4") AnnotationAssertion( "DrugBank:DB00570") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2823") AnnotationAssertion( "HMDB:HMDB0014710") AnnotationAssertion( "KEGG:C07201") AnnotationAssertion( "KEGG:D08675") AnnotationAssertion( "KNApSAcK:C00001781") AnnotationAssertion( "PDBeChem:VLB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11878966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15917812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20394103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22868758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25586069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26660762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27518442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35404502") AnnotationAssertion( "Wikipedia:Vinblastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "vincaleukoblastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-vinblastine") AnnotationAssertion(Annotation( "PDBeChem") "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE") AnnotationAssertion(Annotation( "ChemIDplus") "VLB") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vinblastina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vinblastine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vinblastinum") AnnotationAssertion( "CHEBI:27375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vincaleukoblastine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanesulfonic acid) AnnotationAssertion( "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl.") AnnotationAssertion( "0") AnnotationAssertion( "CH4O3S") AnnotationAssertion( "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)") AnnotationAssertion( "AFVFQIVMOAPDHO-UHFFFAOYSA-N") AnnotationAssertion( "96.10666") AnnotationAssertion( "95.98812") AnnotationAssertion( "CS(O)(=O)=O") AnnotationAssertion( "CHEBI:6813") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1446024") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-75-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-75-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-75-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1681") AnnotationAssertion( "KEGG:C11145") AnnotationAssertion( "MetaCyc:CPD-3746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24304088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24593036") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1446024") AnnotationAssertion( "Wikipedia:Methanesulfonic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methanesulfonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanesulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Methansulfonsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylsulfonic acid") AnnotationAssertion( "CHEBI:27376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanesulfonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (streptidine) AnnotationAssertion( "An amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups.") AnnotationAssertion( "0") AnnotationAssertion( "C8H18N6O4") AnnotationAssertion( "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-") AnnotationAssertion( "MSXMXWJPFIDEMT-FAEUDGQSSA-N") AnnotationAssertion( "262.26630") AnnotationAssertion( "262.13895") AnnotationAssertion( "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O") AnnotationAssertion( "CHEBI:26781") AnnotationAssertion( "CHEBI:9280") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-17-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85-17-6") AnnotationAssertion( "HMDB:HMDB0258506") AnnotationAssertion( "KEGG:C00837") AnnotationAssertion( "MetaCyc:CPD-10148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11642734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15736038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16956741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17011831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17609790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6076630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2816623") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Streptidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine") AnnotationAssertion(Annotation( "ChEBI") "1,3-diguanidino-2,4,5,6-cyclohexanetetrol") AnnotationAssertion(Annotation( "ChEBI") "N,N'-bis(aminoiminomethyl)streptamine") AnnotationAssertion(Annotation( "ChEBI") "N,N'-diamidinostreptamine") AnnotationAssertion(Annotation( "ChemIDplus") "Streptamine, N,N'-bis(aminoiminomethyl)-") AnnotationAssertion(Annotation( "ChemIDplus") "streptidin") AnnotationAssertion( "CHEBI:27405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kinetin) AnnotationAssertion( "A member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H9N5O") AnnotationAssertion( "InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)") AnnotationAssertion( "QANMHLXAZMSUEX-UHFFFAOYSA-N") AnnotationAssertion( "215.21140") AnnotationAssertion( "215.08071") AnnotationAssertion( "C(Nc1ncnc2nc[nH]c12)c1ccco1") AnnotationAssertion( "CHEBI:10584") AnnotationAssertion( "CHEBI:24987") AnnotationAssertion( "CHEBI:43130") AnnotationAssertion( "BPDB:1628") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:525-79-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:525-79-1") AnnotationAssertion( "DrugBank:DB11336") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3976") AnnotationAssertion( "FooDB:FDB028887") AnnotationAssertion( "HMDB:HMDB0012245") AnnotationAssertion( "KEGG:C08272") AnnotationAssertion( "KNApSAcK:C00001504") AnnotationAssertion( "LINCS:LSM-5740") AnnotationAssertion( "MetaCyc:CPD-4609") AnnotationAssertion( "PDBeChem:H35") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23143313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23179712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23963070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7488181") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:kinetin") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21703") AnnotationAssertion( "Wikipedia:Kinetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(furan-2-ylmethyl)-7H-purin-6-amine") AnnotationAssertion(Annotation( "ChemIDplus") "kinetin") AnnotationAssertion(Annotation( "UniProt") "kinetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-(furfurylamino)purine") AnnotationAssertion(Annotation( "ChemIDplus") "6-furfuryladenine") AnnotationAssertion(Annotation( "ChemIDplus") "N(6)-(furfurylamino)purine") AnnotationAssertion(Annotation( "ChemIDplus") "N(6)-furfuryladenine") AnnotationAssertion(Annotation( "ChemIDplus") "N-furfuryladenine") AnnotationAssertion( "CHEBI:27407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kinetin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-linolenic acid) AnnotationAssertion( "A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect.") AnnotationAssertion( "0") AnnotationAssertion( "C18H30O2") AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-") AnnotationAssertion( "DTOSIQBPPRVQHS-PDBXOOCHSA-N") AnnotationAssertion( "278.42960") AnnotationAssertion( "278.22458") AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:10298") AnnotationAssertion( "CHEBI:22462") AnnotationAssertion( "CHEBI:43891") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727693") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-40-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:463-40-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:463-40-1") AnnotationAssertion( "DrugBank:DB00132") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4618") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:57558") AnnotationAssertion( "HMDB:HMDB0001388") AnnotationAssertion( "KEGG:C06427") AnnotationAssertion( "KNApSAcK:C00007247") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030152") AnnotationAssertion( "MetaCyc:LINOLENIC_ACID") AnnotationAssertion( "PDBeChem:LNL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10232625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19269799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24320056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24639012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24855655") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727693") AnnotationAssertion( "Wikipedia:Alpha-Linolenic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid") AnnotationAssertion(Annotation( "PDBeChem") "ALPHA-LINOLENIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Linolenic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-linolenic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "(9,12,15)-linolenic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(9Z,12Z,15Z)-Octadecatrienoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z,Z,Z)-9,12,15-octadecatrienoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9,12,15-Octadecatrienoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "9-cis,12-cis,15-cis-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "ALA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "all-cis-9,12,15-octadecatrienoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis,cis,cis-9,12,15-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cis-Delta(9,12,15)-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "linolenic acid") AnnotationAssertion( "CHEBI:27432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-linolenic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyltestosterone) AnnotationAssertion( "A 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1") AnnotationAssertion( "GCKMFJBGXUYNAG-HLXURNFRSA-N") AnnotationAssertion( "302.45100") AnnotationAssertion( "302.22458") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O") AnnotationAssertion( "CHEBI:25344") AnnotationAssertion( "CHEBI:6892") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-18-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-18-4") AnnotationAssertion( "DrugBank:DB06710") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3356") AnnotationAssertion( "KEGG:C07198") AnnotationAssertion( "KEGG:D00408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19199316") AnnotationAssertion( "Patent:US2374369") AnnotationAssertion( "Patent:US2374370") AnnotationAssertion( "Patent:US2384355") AnnotationAssertion( "Patent:US2386331") AnnotationAssertion( "Patent:US2435013") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2057425") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17beta)-17-hydroxy-17-methylandrost-4-en-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyltestosterone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17(alpha)-methyl-Delta(4)-androsten-17(beta)-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-beta-hydroxy-17-methylandrost-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-methyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-methyl-3-oxo-4-androsten-17beta-ol") AnnotationAssertion(Annotation( "ChEBI") "17alpha-methyl-Delta(4)-androsten-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-methyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-17-methylandrost-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-androstene-17alpha-methyl-17beta-ol-3-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Android") AnnotationAssertion(Annotation( "ChemIDplus") "NSC-9701") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Testred") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Virilon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methyltestosteronum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metiltestosterona") AnnotationAssertion( "CHEBI:27436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyltestosterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenoxymethylpenicillin) AnnotationAssertion( "A penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18N2O5S") AnnotationAssertion( "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1") AnnotationAssertion( "BPLBGHOLXOTWMN-MBNYWOFBSA-N") AnnotationAssertion( "350.39000") AnnotationAssertion( "350.09364") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:25868") AnnotationAssertion( "CHEBI:44947") AnnotationAssertion( "CHEBI:7966") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:96259") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-08-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-08-1") AnnotationAssertion( "DrugBank:DB00417") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2083") AnnotationAssertion( "KEGG:C08126") AnnotationAssertion( "KEGG:D05411") AnnotationAssertion( "PDBeChem:PNV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13377278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14687482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19357666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19496253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21148688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23732051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26986755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27731424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566082") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:96259") AnnotationAssertion( "Wikipedia:Phenoxymethylpenicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-phenoxyacetamidopenicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fenospen") AnnotationAssertion(Annotation( "ChemIDplus") "Oracillin") AnnotationAssertion(Annotation( "ChEBI") "PV") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Penicillin V") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "V-Cillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoximetilpenicilina") AnnotationAssertion(Annotation( "ChemIDplus") "penicillin phenoxymethyl") AnnotationAssertion(Annotation( "ChEBI") "phenoxomethylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") "phenoxymethylenepenicillinic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "phenoxymethylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenoxymethylpenicilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenoxymethylpenicillinum") AnnotationAssertion( "CHEBI:27446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenoxymethylpenicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trichloroacetate) AnnotationAssertion( "A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2Cl3O2") AnnotationAssertion( "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1") AnnotationAssertion( "YNJBWRMUSHSURL-UHFFFAOYSA-M") AnnotationAssertion( "162.37830") AnnotationAssertion( "160.89694") AnnotationAssertion( "[O-]C(=O)C(Cl)(Cl)Cl") AnnotationAssertion( "CHEBI:27094") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588433") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14357-05-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:200855") AnnotationAssertion( "MetaCyc:CPD-9675") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3588433") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0016") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloroacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,2,2-trichloroacetate") AnnotationAssertion(Annotation( "ChEBI") "trichloroacetate anion") AnnotationAssertion(Annotation( "ChemIDplus") "trichloroacetate(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "trichloroacetic acid, ion(1-)") AnnotationAssertion( "CHEBI:27455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichloroacetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (folic acid) AnnotationAssertion( "An N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation.") AnnotationAssertion( "0") AnnotationAssertion( "C19H19N7O6") AnnotationAssertion( "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1") AnnotationAssertion( "OVBPIULPVIDEAO-LBPRGKRZSA-N") AnnotationAssertion( "441.39750") AnnotationAssertion( "441.13968") AnnotationAssertion( "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1") AnnotationAssertion( "CHEBI:24075") AnnotationAssertion( "CHEBI:42610") AnnotationAssertion( "CHEBI:5140") AnnotationAssertion( "CHEBI:569217") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606960789") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:100781") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-30-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-30-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-30-3") AnnotationAssertion( "Chemspider:5815") AnnotationAssertion( "DrugBank:DB00158") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1231") AnnotationAssertion( "FooDB:FDB014504") AnnotationAssertion( "HMDB:HMDB0000121") AnnotationAssertion( "KEGG:C00504") AnnotationAssertion( "KEGG:D00070") AnnotationAssertion( "KNApSAcK:C00001539") AnnotationAssertion( "LINCS:LSM-5355") AnnotationAssertion( "MetaCyc:CPD-12826") AnnotationAssertion( "PDBeChem:FOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10138938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10897644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10958818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11261364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11451208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11959400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14387833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15321809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15523939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15754725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15797531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15797685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15831910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15990733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16093404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16277678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16871332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17784727") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18788725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19121630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19335717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19355913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24650098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33624660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33965562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33968971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34207319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34219855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7738698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8235383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9040515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9420019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9565830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9683174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9781393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9808640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9808641") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:100781") AnnotationAssertion( "Wikipedia:Folic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzamido)pentanedioic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Acfol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Folate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Folicet") AnnotationAssertion(Annotation( "ChEBI") "Folsaeure") AnnotationAssertion(Annotation( "PDBeChem") "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid") AnnotationAssertion(Annotation( "ChEBI") "N-pteroyl-L-glutamic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PGA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PteGlu") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide folique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido folico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum folicum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "folic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pteroyl-L-glutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pteroyl-L-monoglutamic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "pteroylglutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pteroylmonoglutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin B11") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin B9") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin Bc") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin Be") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin M") AnnotationAssertion( "CHEBI:27470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "folic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-valine) AnnotationAssertion( "The D-enantiomer of valine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-SCSAIBSYSA-N") AnnotationAssertion( "117.14638") AnnotationAssertion( "117.07898") AnnotationAssertion( "CC(C)[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:21112") AnnotationAssertion( "CHEBI:4261") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721135") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:640-68-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:640-68-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:640-68-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82413") AnnotationAssertion( "KEGG:C06417") AnnotationAssertion( "MetaCyc:CPD-3642") AnnotationAssertion( "PDBeChem:DVA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13465080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23085840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:236834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7118128") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721135") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Valine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-valine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-methylbutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Amino-3-methylbutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-valine") AnnotationAssertion(Annotation( "ChEBI") "D-Valin") AnnotationAssertion(Annotation( "PDBeChem") "DVA") AnnotationAssertion( "CHEBI:27477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-valine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deserpidine) AnnotationAssertion( "0") AnnotationAssertion( "C32H38N2O8") AnnotationAssertion( "InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1") AnnotationAssertion( "CVBMAZKKCSYWQR-WCGOZPBSSA-N") AnnotationAssertion( "578.65270") AnnotationAssertion( "578.26282") AnnotationAssertion( "CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1") AnnotationAssertion( "CHEBI:23645") AnnotationAssertion( "CHEBI:4444") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:101820") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:131-01-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:131-01-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:131-01-1") AnnotationAssertion( "DrugBank:DB01089") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:810") AnnotationAssertion( "KEGG:C06541") AnnotationAssertion( "KEGG:D08194") AnnotationAssertion( "KNApSAcK:C00001712") AnnotationAssertion( "Wikipedia:Deserpidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deserpidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "11-demethoxyreserpine") AnnotationAssertion(Annotation( "ChemIDplus") "11-desmethoxyreserpine") AnnotationAssertion(Annotation( "ChemIDplus") "Harmonyl") AnnotationAssertion(Annotation( "ChemIDplus") "Raunormine") AnnotationAssertion(Annotation( "ChemIDplus") "canescine") AnnotationAssertion(Annotation( "ChemIDplus") "recanescine") AnnotationAssertion( "CHEBI:27478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deserpidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (umbelliferone) AnnotationAssertion( "A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7.") AnnotationAssertion( "0") AnnotationAssertion( "C9H6O3") AnnotationAssertion( "InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H") AnnotationAssertion( "ORHBXUUXSCNDEV-UHFFFAOYSA-N") AnnotationAssertion( "162.142") AnnotationAssertion( "162.03169") AnnotationAssertion( "C12=CC(=CC=C2C=CC(O1)=O)O") AnnotationAssertion( "CHEBI:27187") AnnotationAssertion( "CHEBI:27188") AnnotationAssertion( "CHEBI:9858") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:127683") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93-35-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93-35-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:93-35-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1220112") AnnotationAssertion( "KEGG:C09315") AnnotationAssertion( "KNApSAcK:C00002503") AnnotationAssertion( "LINCS:LSM-3960") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-hydroxy-2H-chromen-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Umbelliferone") AnnotationAssertion(Annotation( "UniProt") "umbelliferone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7-Hydroxycoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-hydroxy-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-umbelliferone") AnnotationAssertion(Annotation( "ChemIDplus") "hydrangin") AnnotationAssertion(Annotation( "ChemIDplus") "skimmetin") AnnotationAssertion( "CHEBI:27510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "umbelliferone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetylene) AnnotationAssertion( "0") AnnotationAssertion( "C2H2") AnnotationAssertion( "InChI=1S/C2H2/c1-2/h1-2H") AnnotationAssertion( "HSFWRNGVRCDJHI-UHFFFAOYSA-N") AnnotationAssertion( "26.03728") AnnotationAssertion( "26.01565") AnnotationAssertion( "C#C") AnnotationAssertion( "CHEBI:22199") AnnotationAssertion( "CHEBI:2419") AnnotationAssertion( "CHEBI:42285") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906677") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-86-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-86-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-86-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:210") AnnotationAssertion( "KEGG:C01548") AnnotationAssertion( "MolBase:936") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0526") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetylene") AnnotationAssertion(Annotation( "IUPAC") "acetylene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetylene") AnnotationAssertion(Annotation( "UniProt") "acetylene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyne") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetylen") AnnotationAssertion(Annotation( "ChEBI") "Azetylen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "C2H2") AnnotationAssertion(Annotation( "IUPAC") "CH#CH") AnnotationAssertion(Annotation( "ChEBI") "Ethin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyne") AnnotationAssertion(Annotation( "ChEBI") "HC#CH") AnnotationAssertion(Annotation( "ChEBI") "HCCH") AnnotationAssertion(Annotation( "ChemIDplus") "Narcylen") AnnotationAssertion(Annotation( "MolBase") "[CH(CH)]") AnnotationAssertion(Annotation( "ChEBI") "ethyne") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "vinylene") AnnotationAssertion( "CHEBI:27518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylene") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (L-cysteine thioether) AnnotationAssertion( "Any L-cysteine derivative obtained by conversion of the thiol group into a sulfide.") AnnotationAssertion( "CHEBI:23510") AnnotationAssertion( "CHEBI:4051") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-cysteine thioethers") AnnotationAssertion(Annotation( "ChEBI") "cysteine thioether") AnnotationAssertion( "CHEBI:27532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteine thioether") SubClassOf( ) SubClassOf( ) # Class: (zeaxanthin) AnnotationAssertion( "0") AnnotationAssertion( "C40H56O2") AnnotationAssertion( "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1") AnnotationAssertion( "JKQXZKUSFCKOGQ-QAYBQHTQSA-N") AnnotationAssertion( "568.87144") AnnotationAssertion( "568.42803") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C") AnnotationAssertion( "CHEBI:10108") AnnotationAssertion( "CHEBI:27361") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2068416") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-68-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:144-68-3") AnnotationAssertion( "KEGG:C06098") AnnotationAssertion( "KNApSAcK:C00000931") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070261") AnnotationAssertion( "MetaCyc:CPD1F-130") AnnotationAssertion( "Wikipedia:Zeaxanthin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,3'R)-beta,beta-carotene-3,3'-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zeaxanthin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3R,3'R)-dihydroxy-beta,beta-carotene") AnnotationAssertion(Annotation( "ChEBI") "all-trans-beta-carotene-3,3'-diol") AnnotationAssertion(Annotation( "UniProt") "all-trans-zeaxanthin") AnnotationAssertion(Annotation( "ChEBI") "anchovyxanthin") AnnotationAssertion(Annotation( "ChEBI") "beta,beta-carotene-3,3'-diol") AnnotationAssertion( "CHEBI:27547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zeaxanthin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthracene-1,8,9-triol) AnnotationAssertion( "An anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10O3") AnnotationAssertion( "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H") AnnotationAssertion( "YUTJCNNFTOIOGT-UHFFFAOYSA-N") AnnotationAssertion( "226.22740") AnnotationAssertion( "226.06299") AnnotationAssertion( "Oc1cccc2cc3cccc(O)c3c(O)c12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1976792") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:480-22-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:480-22-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:480-22-8") AnnotationAssertion( "KEGG:C06831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25653027") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1976792") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthracene-1,8,9-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,8,9-anthratriol") AnnotationAssertion(Annotation( "ChemIDplus") "1,8,9-trihydroxyanthracene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxy-9-anthranol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxyanthranol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anthralin") AnnotationAssertion( "CHEBI:2756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracene-1,8,9-triol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boron atom) AnnotationAssertion( "0") AnnotationAssertion( "B") AnnotationAssertion( "InChI=1S/B") AnnotationAssertion( "ZOXJGFHDIHLPTG-UHFFFAOYSA-N") AnnotationAssertion( "10.81100") AnnotationAssertion( "11.00930") AnnotationAssertion( "[B]") AnnotationAssertion( "CHEBI:22915") AnnotationAssertion( "CHEBI:3152") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-42-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-42-8") AnnotationAssertion( "KEGG:C06266") AnnotationAssertion( "WebElements:B") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "boron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "5B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "B") AnnotationAssertion(Annotation( "ChEBI") "Bor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Boron") AnnotationAssertion(Annotation( "ChEBI") "boracium") AnnotationAssertion(Annotation( "ChEBI") "bore") AnnotationAssertion(Annotation( "ChEBI") "boro") AnnotationAssertion(Annotation( "ChEBI") "boron") AnnotationAssertion( "CHEBI:27560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxirane) AnnotationAssertion( "A saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4O") AnnotationAssertion( "InChI=1S/C2H4O/c1-2-3-1/h1-2H2") AnnotationAssertion( "IAYPIBMASNFSPL-UHFFFAOYSA-N") AnnotationAssertion( "44.05256") AnnotationAssertion( "44.02621") AnnotationAssertion( "C1CO1") AnnotationAssertion( "CHEBI:24001") AnnotationAssertion( "CHEBI:4900") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102378") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-21-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-21-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-21-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:676") AnnotationAssertion( "HMDB:HMDB0031305") AnnotationAssertion( "KEGG:C06548") AnnotationAssertion( "KEGG:D03474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11437638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24313866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24882394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25005741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3932500") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:102378") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0527") AnnotationAssertion( "Wikipedia:Oxirane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxirane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Epoxyaethan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-epoxyethane") AnnotationAssertion(Annotation( "ChemIDplus") "Aethylenoxid") AnnotationAssertion(Annotation( "ChemIDplus") "Amprolene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Anprolene") AnnotationAssertion(Annotation( "ChemIDplus") "Anproline") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydrooxirene") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethylene oxide") AnnotationAssertion(Annotation( "ChemIDplus") "ETO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylene oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Oxacyclopropane") AnnotationAssertion(Annotation( "ChemIDplus") "Oxane") AnnotationAssertion(Annotation( "ChemIDplus") "Oxidoethane") AnnotationAssertion(Annotation( "ChEBI") "Oxyfume") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "epoxyethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethene oxide") AnnotationAssertion(Annotation( "ChemIDplus") "oxyde d'ethylene") AnnotationAssertion( "CHEBI:27561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxirane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenic atom) AnnotationAssertion( "0") AnnotationAssertion( "As") AnnotationAssertion( "InChI=1S/As") AnnotationAssertion( "RQNWIZPPADIBDY-UHFFFAOYSA-N") AnnotationAssertion( "74.92160") AnnotationAssertion( "74.92159") AnnotationAssertion( "[As]") AnnotationAssertion( "CHEBI:22630") AnnotationAssertion( "CHEBI:2845") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-38-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-38-2") AnnotationAssertion( "KEGG:C06269") AnnotationAssertion( "WebElements:As") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arsenic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "33As") AnnotationAssertion(Annotation( "ChemIDplus") "Arsen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arsenic") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "As") AnnotationAssertion(Annotation( "ChEBI") "arsenic") AnnotationAssertion(Annotation( "ChEBI") "arsenico") AnnotationAssertion(Annotation( "ChEBI") "arsenicum") AnnotationAssertion( "CHEBI:27563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenic atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-aminosalicylic acid) AnnotationAssertion( "An aminobenzoic acid that is salicylic acid substituted by an amino group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO3") AnnotationAssertion( "InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)") AnnotationAssertion( "WUBBRNOQWQTFEX-UHFFFAOYSA-N") AnnotationAssertion( "153.13540") AnnotationAssertion( "153.04259") AnnotationAssertion( "Nc1ccc(C(O)=O)c(O)c1") AnnotationAssertion( "CHEBI:1789") AnnotationAssertion( "CHEBI:20320") AnnotationAssertion( "CHEBI:41152") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:473071") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-49-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-49-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-49-6") AnnotationAssertion( "DrugBank:DB00233") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2050") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:306153") AnnotationAssertion( "HMDB:HMDB0014378") AnnotationAssertion( "KEGG:C02518") AnnotationAssertion( "KEGG:D00162") AnnotationAssertion( "LINCS:LSM-5862") AnnotationAssertion( "PDBeChem:BHA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11621575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23118010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24663015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25050392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25421465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25605031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25963985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26004847") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26033719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26277036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26596566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26848874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27021327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27491492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27617928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27671064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28011126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28223391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28394286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28408267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28567674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28651968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28717039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28812999") AnnotationAssertion( "Patent:DE50835") AnnotationAssertion( "Patent:US2844625") AnnotationAssertion( "Patent:US427564") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:473071") AnnotationAssertion( "Wikipedia:Aminosalicylic_Acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminosalicylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-2-hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-HYDROXY-4-AMINOBENZOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminosalicylate") AnnotationAssertion(Annotation( "ChemIDplus") "Aminosalicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "PAS") AnnotationAssertion(Annotation( "ChemIDplus") "Para-amino salicylic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Paser") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminosalicylic acid") AnnotationAssertion( "CHEBI:27565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminosalicylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selenium atom) AnnotationAssertion( "0") AnnotationAssertion( "Se") AnnotationAssertion( "InChI=1S/Se") AnnotationAssertion( "BUGBHKTXTAQXES-UHFFFAOYSA-N") AnnotationAssertion( "78.96000") AnnotationAssertion( "79.91652") AnnotationAssertion( "[Se]") AnnotationAssertion( "CHEBI:26627") AnnotationAssertion( "CHEBI:9091") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-49-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7782-49-2") AnnotationAssertion( "DrugBank:DB11135") AnnotationAssertion( "FooDB:FDB013400") AnnotationAssertion( "HMDB:HMDB0001349") AnnotationAssertion( "KEGG:C01529") AnnotationAssertion( "WebElements:Se") AnnotationAssertion( "Wikipedia:Selenium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "selenium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "34Se") AnnotationAssertion(Annotation( "IUPAC") "Se") AnnotationAssertion(Annotation( "ChemIDplus") "Selen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Selenium") AnnotationAssertion(Annotation( "ChEBI") "selenio") AnnotationAssertion(Annotation( "ChEBI") "selenium") AnnotationAssertion( "CHEBI:27568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenium atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arabinogalactan) AnnotationAssertion( "A polysaccharide composed of repeating units of arabinosylgalactose.") AnnotationAssertion( "CHEBI:22594") AnnotationAssertion( "CHEBI:2796") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9036-66-2") AnnotationAssertion( "KEGG:C00569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12368438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15063212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15132700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16291675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8154046") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arabinogalactan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AG") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arabinogalactoglycan") AnnotationAssertion(Annotation( "ChEBI") "D-Galacto-L-arabinan") AnnotationAssertion(Annotation( "ChEBI") "Galactoarabinan") AnnotationAssertion( "CHEBI:27569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arabinogalactan") SubClassOf( ) # Class: (histidine) AnnotationAssertion( "An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H9N3O2") AnnotationAssertion( "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)") AnnotationAssertion( "HNDVDQJCIGZPNO-UHFFFAOYSA-N") AnnotationAssertion( "155.15468") AnnotationAssertion( "155.06948") AnnotationAssertion( "NC(Cc1c[nH]cn1)C(O)=O") AnnotationAssertion( "CHEBI:24598") AnnotationAssertion( "CHEBI:43118") AnnotationAssertion( "CHEBI:5733") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:84087") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4998-57-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3656") AnnotationAssertion( "KEGG:C00768") AnnotationAssertion( "KNApSAcK:C00001363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29286160") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:84087") AnnotationAssertion( "Wikipedia:Histidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-(1H-imidazol-4-yl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Histidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "histidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Histidine") AnnotationAssertion(Annotation( "ChEBI") "Histidin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Amino-1H-imidazole-4-propionic acid") AnnotationAssertion(Annotation( "ChEBI") "histidina") AnnotationAssertion( "CHEBI:27570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicon atom) AnnotationAssertion( "0") AnnotationAssertion( "Si") AnnotationAssertion( "InChI=1S/Si") AnnotationAssertion( "XUIMIQQOPSSXEZ-UHFFFAOYSA-N") AnnotationAssertion( "28.08550") AnnotationAssertion( "27.97693") AnnotationAssertion( "[Si]") AnnotationAssertion( "CHEBI:26676") AnnotationAssertion( "CHEBI:9140") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-21-3") AnnotationAssertion( "KEGG:C06263") AnnotationAssertion( "WebElements:Si") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "14Si") AnnotationAssertion(Annotation( "IUPAC") "Si") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Si") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silicon") AnnotationAssertion(Annotation( "ChEBI") "Silizium") AnnotationAssertion(Annotation( "ChEBI") "silicio") AnnotationAssertion(Annotation( "ChEBI") "silicium") AnnotationAssertion(Annotation( "ChEBI") "silicon") AnnotationAssertion( "CHEBI:27573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phosphoramidate ester) AnnotationAssertion( "A phosphoric ester (phosphate) that has an NR2 instead of an OH group.") AnnotationAssertion( "CHEBI:26050") AnnotationAssertion( "CHEBI:37718") AnnotationAssertion( "CHEBI:8144") AnnotationAssertion( "KEGG:C01976") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphoamide") AnnotationAssertion(Annotation( "ChEBI") "phosphoramidate esters") AnnotationAssertion( "CHEBI:27577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoramidate ester") SubClassOf( ) SubClassOf( ) # Class: (selenomethionine) AnnotationAssertion( "A selenoamino acid that is the selenium analogue of methionine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2Se") AnnotationAssertion( "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)") AnnotationAssertion( "RJFAYQIBOAGBLC-UHFFFAOYSA-N") AnnotationAssertion( "196.10638") AnnotationAssertion( "196.99550") AnnotationAssertion( "C[Se]CCC(N)C(O)=O") AnnotationAssertion( "CHEBI:26638") AnnotationAssertion( "CHEBI:9098") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1464-42-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1464-42-2") AnnotationAssertion( "HMDB:HMDB0003966") AnnotationAssertion( "MetaCyc:SELENOMETHIONINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14969538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20740325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21259435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21286848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21366307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21524942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21603917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21766323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21870603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21877325") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1758204") AnnotationAssertion( "Wikipedia:Selenomethionine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-4-(methylseleno)butanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-selenomethionine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Butanoic acid, 2-amino-4-(methylseleno)-") AnnotationAssertion(Annotation( "ChemIDplus") "Selenium methionine") AnnotationAssertion(Annotation( "ChemIDplus") "Seleno-DL-methionine") AnnotationAssertion( "CHEBI:27585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenomethionine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon atom) AnnotationAssertion( "0") AnnotationAssertion( "C") AnnotationAssertion( "InChI=1S/C") AnnotationAssertion( "OKTJSMMVPCPJKN-UHFFFAOYSA-N") AnnotationAssertion( "12.01070") AnnotationAssertion( "12.00000") AnnotationAssertion( "[C]") AnnotationAssertion( "CHEBI:23009") AnnotationAssertion( "CHEBI:3399") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-44-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-44-0") AnnotationAssertion( "KEGG:C06265") AnnotationAssertion( "WebElements:C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "6C") AnnotationAssertion(Annotation( "IUPAC") "C") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "C") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbon") AnnotationAssertion(Annotation( "ChEBI") "Kohlenstoff") AnnotationAssertion(Annotation( "ChEBI") "carbon") AnnotationAssertion(Annotation( "ChEBI") "carbone") AnnotationAssertion(Annotation( "ChEBI") "carbonium") AnnotationAssertion(Annotation( "ChEBI") "carbono") AnnotationAssertion( "CHEBI:27594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thymol) AnnotationAssertion( "A phenol that is a natural monoterpene derivative of cymene.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14O") AnnotationAssertion( "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3") AnnotationAssertion( "MGSRCZKZVOBKFT-UHFFFAOYSA-N") AnnotationAssertion( "150.21756") AnnotationAssertion( "150.10447") AnnotationAssertion( "CC(C)c1ccc(C)cc1O") AnnotationAssertion( "CHEBI:27006") AnnotationAssertion( "CHEBI:43365") AnnotationAssertion( "CHEBI:9581") AnnotationAssertion( "BPDB:1889") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89-83-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89-83-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:89-83-8") AnnotationAssertion( "DrugBank:DB02513") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4258") AnnotationAssertion( "KEGG:C09908") AnnotationAssertion( "KEGG:D01039") AnnotationAssertion( "KNApSAcK:C00000155") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090029") AnnotationAssertion( "PDBeChem:IPB") AnnotationAssertion( "VSDB:1889") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-2-(propan-2-yl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thymol") AnnotationAssertion(Annotation( "UniProt") "thymol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxy-5-methyl-2-isopropylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-isopropyl-5-methylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "3-p-cymenol") AnnotationAssertion(Annotation( "PDBeChem") "5-METHYL-2-(1-METHYLETHYL)PHENOL") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-methyl-2-isopropylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-isopropyl-3-methylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "6-isopropyl-m-cresol") AnnotationAssertion( "CHEBI:27607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thymol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate) AnnotationAssertion( "A hydrate that is the trihydrate form of dipotassium bis[mu-tartrato(4-)]diantimonate(2-).") AnnotationAssertion( "0") AnnotationAssertion( "C8H10K2O15Sb2") AnnotationAssertion( "C8H4O12Sb2.3H2O.2K") AnnotationAssertion( "InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4") AnnotationAssertion( "WBTCZEPSIIFINA-UHFFFAOYSA-J") AnnotationAssertion( "667.87260") AnnotationAssertion( "665.73700") AnnotationAssertion( "[K+].[K+].[H]O[H].[H]O[H].[H]O[H].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28300-74-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28300-74-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1332600") AnnotationAssertion( "KEGG:C11340") AnnotationAssertion( "KEGG:D02959") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)butanedioato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)--water (1/3)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antimony potassium tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "Tartox") AnnotationAssertion(Annotation( "IUPAC") "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate") AnnotationAssertion(Annotation( "ChemIDplus") "tartar emetic") AnnotationAssertion(Annotation( "ChemIDplus") "tartrated antimony") AnnotationAssertion( "CHEBI:2761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydantoin) AnnotationAssertion( "0") AnnotationAssertion( "C3H4N2O2") AnnotationAssertion( "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)") AnnotationAssertion( "WJRBRSLFGCUECM-UHFFFAOYSA-N") AnnotationAssertion( "100.07614") AnnotationAssertion( "100.02728") AnnotationAssertion( "O=C1CNC(=O)N1") AnnotationAssertion( "CHEBI:24625") AnnotationAssertion( "CHEBI:5773") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:110598") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:461-72-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:461-72-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:461-72-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101266") AnnotationAssertion( "KEGG:C05146") AnnotationAssertion( "PDBeChem:HYN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydantoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "imidazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4(3H,5H)-imidazoledione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4-imidazolidinedione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycolylurea") AnnotationAssertion(Annotation( "ChemIDplus") "imidazole-2,4(3H,5H)-dione") AnnotationAssertion( "CHEBI:27612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydantoin") SubClassOf( ) # Class: (psoralen) AnnotationAssertion( "The simplest member of the class of psoralens that is 7H-furo[3,2-g]chromene having a keto group at position 7. It has been found in plants like Psoralea corylifolia and Ficus salicifolia.") AnnotationAssertion( "0") AnnotationAssertion( "C11H6O3") AnnotationAssertion( "InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H") AnnotationAssertion( "ZCCUUQDIBDJBTK-UHFFFAOYSA-N") AnnotationAssertion( "186.16350") AnnotationAssertion( "186.16354") AnnotationAssertion( "186.03169") AnnotationAssertion( "O=c1ccc2cc3ccoc3cc2o1") AnnotationAssertion( "CHEBI:26368") AnnotationAssertion( "CHEBI:378534") AnnotationAssertion( "CHEBI:8615") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:152784") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-97-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-97-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:66-97-7") AnnotationAssertion( "KEGG:C09305") AnnotationAssertion( "KEGG:D08450") AnnotationAssertion( "KNApSAcK:C00000297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20196083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21468912") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:152784") AnnotationAssertion( "Wikipedia:Psoralen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7H-furo[3,2-g]chromen-7-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Psoralen") AnnotationAssertion(Annotation( "UniProt") "psoralen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6,7-furanocoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-hydroxy-5-benzofuranacrylic acid delta-lactone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7H-furo[3,2-g][1]benzopyran-7-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ficusin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Manaderm") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "furo[2',3':7,6]coumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "furo[4',5':6,7]coumarin") AnnotationAssertion(Annotation( "ChemIDplus") "furocoumarin") AnnotationAssertion(Annotation( "ChEBI") "psoralene") AnnotationAssertion( "CHEBI:27616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "psoralen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalt atom) AnnotationAssertion( "A cobalt group element atom that has atomic number 27.") AnnotationAssertion( "0") AnnotationAssertion( "Co") AnnotationAssertion( "InChI=1S/Co") AnnotationAssertion( "GUTLYIVDDKVIGB-UHFFFAOYSA-N") AnnotationAssertion( "58.93320") AnnotationAssertion( "58.93319") AnnotationAssertion( "[Co]") AnnotationAssertion( "CHEBI:23335") AnnotationAssertion( "CHEBI:3788") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-48-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-48-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-48-4") AnnotationAssertion( "KEGG:C00175") AnnotationAssertion( "KEGG:C19171") AnnotationAssertion( "PDBeChem:3CO") AnnotationAssertion( "WebElements:Co") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cobalt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "27Co") AnnotationAssertion(Annotation( "IUPAC") "Co") AnnotationAssertion(Annotation( "UniProt") "Co") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cobalt") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Kobalt") AnnotationAssertion(Annotation( "ChEBI") "cobalt") AnnotationAssertion(Annotation( "ChEBI") "cobalto") AnnotationAssertion(Annotation( "ChEBI") "cobaltum") AnnotationAssertion( "CHEBI:27638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlortetracycline) AnnotationAssertion( "A member of the class of tetracyclines with formula C22H23ClN2O8 isolated from Streptomyces aureofaciens.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23ClN2O8") AnnotationAssertion( "InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1") AnnotationAssertion( "CYDMQBQPVICBEU-XRNKAMNCSA-N") AnnotationAssertion( "478.88000") AnnotationAssertion( "478.11429") AnnotationAssertion( "CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O") AnnotationAssertion( "CHEBI:23164") AnnotationAssertion( "CHEBI:3653") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-62-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-62-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:624") AnnotationAssertion( "HMDB:HMDB0014401") AnnotationAssertion( "KEGG:C06571") AnnotationAssertion( "KEGG:D07689") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK07000004") AnnotationAssertion( "PDBeChem:CTC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23530364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24845506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25131164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25602656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7150561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7390959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7988792") AnnotationAssertion( "Patent:US2482055") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7-Chlorotetracycline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Aueromycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlortetracycline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlortetracyclinum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clortetraciclina") AnnotationAssertion( "CHEBI:27644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlortetracycline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzquinamide) AnnotationAssertion( "0") AnnotationAssertion( "C22H32N2O5") AnnotationAssertion( "InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3") AnnotationAssertion( "JSZILQVIPPROJI-UHFFFAOYSA-N") AnnotationAssertion( "404.49996") AnnotationAssertion( "404.23112") AnnotationAssertion( "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O") AnnotationAssertion( "CHEBI:22738") AnnotationAssertion( "CHEBI:3046") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:502385") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-12-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-12-7") AnnotationAssertion( "DrugBank:DB00767") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:331") AnnotationAssertion( "KEGG:D00243") AnnotationAssertion( "Wikipedia:Benzquinamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzquinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "BZQ") AnnotationAssertion(Annotation( "ChEBI") "Benzchinamid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Emete-Con") AnnotationAssertion(Annotation( "ChemIDplus") "benzochinamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "benzquinamida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "benzquinamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "benzquinamidum") AnnotationAssertion( "CHEBI:27662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzquinamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (actinomycin D) AnnotationAssertion( "0") AnnotationAssertion( "C62H86N12O16") AnnotationAssertion( "InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1") AnnotationAssertion( "RJURFGZVJUQBHK-IIXSONLDSA-N") AnnotationAssertion( "1255.41700") AnnotationAssertion( "1254.62847") AnnotationAssertion( "[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]6([H])CCCN6C(=O)[C@H](NC5=O)C(C)C)c4nc13)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C") AnnotationAssertion( "CHEBI:22218") AnnotationAssertion( "CHEBI:2446") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4173766") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-76-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-76-0") AnnotationAssertion( "DrugBank:DB00970") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:774") AnnotationAssertion( "KEGG:C06770") AnnotationAssertion( "KEGG:D00214") AnnotationAssertion( "LINCS:LSM-5783") AnnotationAssertion( "Wikipedia:Dactinomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Actinomycin D") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-amino-N,N'-bis(hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetra-azacyclohexadecin-10-yl)-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide") AnnotationAssertion(Annotation( "ChEBI") "ActD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dactinomycin") AnnotationAssertion(Annotation( "ChEBI") "actinomycin C1") AnnotationAssertion(Annotation( "ChemIDplus") "actinomycin IV") AnnotationAssertion( "CHEBI:27666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "actinomycin D") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (decanoate) AnnotationAssertion( "A fatty acid anion 10:0 that is the conjugate base of decanoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H19O2") AnnotationAssertion( "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1") AnnotationAssertion( "GHVNFZFCNZKVNT-UHFFFAOYSA-M") AnnotationAssertion( "171.25670") AnnotationAssertion( "171.13905") AnnotationAssertion( "CCCCCCCCCC([O-])=O") AnnotationAssertion( "CHEBI:125804") AnnotationAssertion( "CHEBI:23570") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3538146") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:330643") AnnotationAssertion( "KEGG:C01571") AnnotationAssertion( "MetaCyc:CPD-3617") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3538146") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "decanoate") AnnotationAssertion(Annotation( "UniProt") "decanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-nonanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]8-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "caprate") AnnotationAssertion(Annotation( "ChEBI") "caprinate") AnnotationAssertion(Annotation( "ChEBI") "caprynate") AnnotationAssertion(Annotation( "ChEBI") "decanoic acid anion") AnnotationAssertion(Annotation( "ChEBI") "decoate") AnnotationAssertion(Annotation( "ChEBI") "decylate") AnnotationAssertion(Annotation( "ChEBI") "n-caprate") AnnotationAssertion(Annotation( "ChEBI") "n-decanoate") AnnotationAssertion(Annotation( "ChEBI") "n-decoate") AnnotationAssertion(Annotation( "ChEBI") "n-decylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nC9H19CO2 anion") AnnotationAssertion( "CHEBI:27689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "decanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetazolamide) AnnotationAssertion( "0") AnnotationAssertion( "C4H6N4O3S2") AnnotationAssertion( "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)") AnnotationAssertion( "BZKPWHYZMXOIDC-UHFFFAOYSA-N") AnnotationAssertion( "222.24500") AnnotationAssertion( "221.98813") AnnotationAssertion( "CC(=O)Nc1nnc(s1)S(N)(=O)=O") AnnotationAssertion( "CHEBI:22167") AnnotationAssertion( "CHEBI:22168") AnnotationAssertion( "CHEBI:2388") AnnotationAssertion( "CHEBI:41007") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:212994") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-66-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-66-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-66-5") AnnotationAssertion( "DrugBank:DB00819") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:56") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:365421") AnnotationAssertion( "KEGG:C06805") AnnotationAssertion( "KEGG:D00218") AnnotationAssertion( "LINCS:LSM-5543") AnnotationAssertion( "PDBeChem:AZM") AnnotationAssertion( "Patent:US2554816") AnnotationAssertion( "Wikipedia:Acetazolamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetazolamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide") AnnotationAssertion(Annotation( "PDBeChem") "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE") AnnotationAssertion(Annotation( "ChEBI") "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Defiltran") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Diacarb") AnnotationAssertion(Annotation( "ChemIDplus") "Diamox") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Diluran") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Glaupax") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide") AnnotationAssertion(Annotation( "ChEBI") "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetazolamida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acetazolamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetazolamidum") AnnotationAssertion( "CHEBI:27690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetazolamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vanadium atom) AnnotationAssertion( "0") AnnotationAssertion( "V") AnnotationAssertion( "InChI=1S/V") AnnotationAssertion( "LEONUFNNVUYDNQ-UHFFFAOYSA-N") AnnotationAssertion( "50.94150") AnnotationAssertion( "50.94396") AnnotationAssertion( "[V]") AnnotationAssertion( "CHEBI:27274") AnnotationAssertion( "CHEBI:9930") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-62-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-62-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-62-2") AnnotationAssertion( "KEGG:C06267") AnnotationAssertion( "WebElements:V") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "vanadium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "23V") AnnotationAssertion(Annotation( "IUPAC") "V") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "V") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vanadium") AnnotationAssertion(Annotation( "ChEBI") "vanadio") AnnotationAssertion(Annotation( "ChEBI") "vanadium") AnnotationAssertion( "CHEBI:27698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadium atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxytetracycline) AnnotationAssertion( "A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O9") AnnotationAssertion( "InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1") AnnotationAssertion( "IWVCMVBTMGNXQD-PXOLEDIWSA-N") AnnotationAssertion( "460.43400") AnnotationAssertion( "460.14818") AnnotationAssertion( "[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C") AnnotationAssertion( "CHEBI:25811") AnnotationAssertion( "CHEBI:521157") AnnotationAssertion( "CHEBI:596903") AnnotationAssertion( "CHEBI:7871") AnnotationAssertion( "BPDB:503") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2686362") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2714587") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-57-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-57-2") AnnotationAssertion( "DrugBank:DB00595") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2041") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:623487") AnnotationAssertion( "HMDB:HMDB0014733") AnnotationAssertion( "KEGG:C06624") AnnotationAssertion( "KNApSAcK:C00017127") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK07000005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17386724") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17638695") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1833366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21136283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21488905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22013404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24247133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24281679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24290103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24510709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24607684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24853528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24983832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25019386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25035320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25081007") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:oxytetracycline") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2714587") AnnotationAssertion( "VSDB:503") AnnotationAssertion( "Wikipedia:Oxytetracycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Hydroxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "Oxyterracin") AnnotationAssertion(Annotation( "ChemIDplus") "Oxyterracine") AnnotationAssertion(Annotation( "ChemIDplus") "Oxytetracyclin") AnnotationAssertion(Annotation( "ChemIDplus") "Oxytetracycline (anhydrous)") AnnotationAssertion(Annotation( "ChemIDplus") "Oxytetracycline amphoteric") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxitetraciclina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxytetracyclinum") AnnotationAssertion( "CHEBI:27701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxytetracycline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (caffeine) AnnotationAssertion( "A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10N4O2") AnnotationAssertion( "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3") AnnotationAssertion( "RYYVLZVUVIJVGH-UHFFFAOYSA-N") AnnotationAssertion( "194.19076") AnnotationAssertion( "194.08038") AnnotationAssertion( "Cn1cnc2n(C)c(=O)n(C)c(=O)c12") AnnotationAssertion( "CHEBI:22982") AnnotationAssertion( "CHEBI:3295") AnnotationAssertion( "CHEBI:41472") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:17705") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-08-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-08-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-08-2") AnnotationAssertion( "DrugBank:DB00201") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:463") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:103040") AnnotationAssertion( "HMDB:HMDB0001847") AnnotationAssertion( "KEGG:C07481") AnnotationAssertion( "KEGG:D00528") AnnotationAssertion( "KNApSAcK:C00001492") AnnotationAssertion( "LINCS:LSM-2026") AnnotationAssertion( "MetaCyc:1-3-7-TRIMETHYLXANTHINE") AnnotationAssertion( "PDBeChem:CFF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10510174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10803761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10822912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10884512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10924888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11014293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11022879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11209966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11312039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11410911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11815511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11949272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12397877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12457274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12574990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12915014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12943586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14521986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14607010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15257305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15280431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15681408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15718055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15840517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16143823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16391865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16528931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16644114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16709440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16805851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16856769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17132260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17387608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17508167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17724925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17932622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17957400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18068204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18258404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18421070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18513215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18647558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19007524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19047957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19084078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19088793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19418355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19879252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20164568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20470411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23551936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24039592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7441110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7689104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8332255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8347173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8679661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9063686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9067318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9132918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9218278") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:17705") AnnotationAssertion( "Wikipedia:Caffeine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "PDBeChem") "CAFFEINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Caffeine") AnnotationAssertion(Annotation( "UniProt") "caffeine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3,7-Trimethylxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,7-trimethyl-2,6-dioxopurine") AnnotationAssertion(Annotation( "IUPHAR") "1,3,7-trimethylpurine-2,6-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3,7-trimethylxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyltheobromine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-methyltheophylline") AnnotationAssertion(Annotation( "ChemIDplus") "Coffein") AnnotationAssertion(Annotation( "ChemIDplus") "Koffein") AnnotationAssertion(Annotation( "ChemIDplus") "Thein") AnnotationAssertion(Annotation( "KEGG_DRUG") "anhydrous caffeine") AnnotationAssertion(Annotation( "ChemIDplus") "cafeina") AnnotationAssertion(Annotation( "ChEBI") "cafeine") AnnotationAssertion(Annotation( "IUPHAR") "guaranine") AnnotationAssertion(Annotation( "ChemIDplus") "mateina") AnnotationAssertion(Annotation( "IUPHAR") "methyltheobromine") AnnotationAssertion(Annotation( "ChEBI") "teina") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "theine") AnnotationAssertion( "CHEBI:27732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caffeine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3'-hydroxyflavonoid) AnnotationAssertion( "Any hydroxyflavone with a hydroxy substituent at position 3'.") AnnotationAssertion( "0") AnnotationAssertion( "C15HO3R9") AnnotationAssertion( "229.16660") AnnotationAssertion( "228.99257") AnnotationAssertion( "Oc1c([*])c([*])c([*])c(c1[*])-c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1[*]") AnnotationAssertion( "CHEBI:1346") AnnotationAssertion( "CHEBI:13597") AnnotationAssertion( "CHEBI:19851") AnnotationAssertion( "KEGG:C02790") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3'-Hydroxyflavonoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3'-hydroxyflavones") AnnotationAssertion(Annotation( "ChEBI") "3'-hydroxyflavonoids") AnnotationAssertion(Annotation( "UniProt") "a 3'-hydroxyflavone") AnnotationAssertion( "CHEBI:27741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3'-hydroxyflavonoid") SubClassOf( ) # Class: (ethyl acetate) AnnotationAssertion( "The acetate ester formed between acetic acid and ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O2") AnnotationAssertion( "InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3") AnnotationAssertion( "XEKOWRVHYACXOJ-UHFFFAOYSA-N") AnnotationAssertion( "88.10512") AnnotationAssertion( "88.05243") AnnotationAssertion( "CCOC(C)=O") AnnotationAssertion( "CHEBI:2389") AnnotationAssertion( "CHEBI:23989") AnnotationAssertion( "CHEBI:42244") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506104") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141-78-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-78-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:141-78-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26306") AnnotationAssertion( "HMDB:HMDB0031217") AnnotationAssertion( "KEGG:C00849") AnnotationAssertion( "KEGG:C01883") AnnotationAssertion( "KEGG:D02319") AnnotationAssertion( "KNApSAcK:C00001308") AnnotationAssertion( "PDBeChem:EEE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11684179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15497757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21764274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21797203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23078109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23108979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23351147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23614288") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506104") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0036") AnnotationAssertion( "Wikipedia:Ethyl_acetate") AnnotationAssertion(Annotation( "PDBeChem") "ETHYL ACETATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl acetate") AnnotationAssertion(Annotation( "UniProt") "ethyl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-acetoxyethane") AnnotationAssertion(Annotation( "ChEBI") "AcOEt") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetyl ester") AnnotationAssertion(Annotation( "IUPAC") "CH3-CO-O-CH3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Essigester") AnnotationAssertion(Annotation( "ChEBI") "Essigsaeureethylester") AnnotationAssertion(Annotation( "ChEBI") "EtOAc") AnnotationAssertion(Annotation( "ChEBI") "Ethylacetat") AnnotationAssertion(Annotation( "ChEBI") "Ethylazetat") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid, ethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetic ester") AnnotationAssertion(Annotation( "ChemIDplus") "acetoxyethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl acetic ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl ethanoate") AnnotationAssertion(Annotation( "UM-BBD") "vinegar naphtha") AnnotationAssertion( "CHEBI:27750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetohydroxamic acid) AnnotationAssertion( "A member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)") AnnotationAssertion( "RRUDCFGSUDOHDG-UHFFFAOYSA-N") AnnotationAssertion( "75.06664") AnnotationAssertion( "75.03203") AnnotationAssertion( "CC(=O)NO") AnnotationAssertion( "CHEBI:22176") AnnotationAssertion( "CHEBI:2396") AnnotationAssertion( "CHEBI:43006") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1739019") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:546-88-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:546-88-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:546-88-3") AnnotationAssertion( "DrugBank:DB00551") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:58") AnnotationAssertion( "KEGG:C06808") AnnotationAssertion( "KEGG:D00220") AnnotationAssertion( "PDBeChem:HAE") AnnotationAssertion( "Wikipedia:Acetohydroxamic_Acid") AnnotationAssertion(Annotation( "PDBeChem") "ACETOHYDROXAMIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetohydroxamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxyacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AHA") AnnotationAssertion(Annotation( "ChemIDplus") "Acethydroxamsaeure") AnnotationAssertion(Annotation( "DrugBank") "Acethydroxamsaure") AnnotationAssertion(Annotation( "ChemIDplus") "Acetic acid, oxime") AnnotationAssertion(Annotation( "DrugBank") "Acetylhydroxamic acid") AnnotationAssertion(Annotation( "DrugBank") "Cetohyroxamic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lithostat") AnnotationAssertion(Annotation( "ChemIDplus") "Methylhydroxamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetyl hydroxyacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetylhydroxylamine") AnnotationAssertion(Annotation( "ChEBI") "N-Hydroxyacetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetohydroxamic acid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acide acetohydroxamique") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acido acetohidroxamico") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acidum acetohydroxamicum") AnnotationAssertion( "CHEBI:27777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetohydroxamic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (griseofulvin) AnnotationAssertion( "An oxaspiro compound produced by Penicillium griseofulvum. It is used by mouth as an antifungal drug for infections involving the scalp, hair, nails and skin that do not respond to topical treatment.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17ClO6") AnnotationAssertion( "InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1") AnnotationAssertion( "DDUHZTYCFQRHIY-RBHXEPJQSA-N") AnnotationAssertion( "352.76598") AnnotationAssertion( "352.07137") AnnotationAssertion( "COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3OC") AnnotationAssertion( "CHEBI:24429") AnnotationAssertion( "CHEBI:5546") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:95226") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:126-07-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:126-07-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:126-07-8") AnnotationAssertion( "DrugBank:DB00400") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1331") AnnotationAssertion( "KEGG:C06686") AnnotationAssertion( "KEGG:D00209") AnnotationAssertion( "KNApSAcK:C00002398") AnnotationAssertion( "LINCS:LSM-5259") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13060001") AnnotationAssertion( "MetaCyc:CPD-17786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14407521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15078340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16922553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23111828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25476923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3277037") AnnotationAssertion( "PPDB:1807") AnnotationAssertion( "Patent:US3069328") AnnotationAssertion( "Patent:US3069329") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:95226") AnnotationAssertion( "VSDB:1807") AnnotationAssertion( "Wikipedia:Griseofulvin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Griseofulvin") AnnotationAssertion(Annotation( "UniProt") "griseofulvin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-griseofulvin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Curling factor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fulcin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fulvicin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Grifulvin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Grisactin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Grisovin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Grysio") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lamoryl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Likuden") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Poncyl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Spirofulvin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sporostatin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "amudane") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "griseofulvin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "griseofulvina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "griseofulvine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "griseofulvinum") AnnotationAssertion( "CHEBI:27779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "griseofulvin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (detergent) AnnotationAssertion( "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions.") AnnotationAssertion( "CHEBI:23648") AnnotationAssertion( "CHEBI:4456") AnnotationAssertion( "KEGG:C01689") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "detergent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Detergents") AnnotationAssertion( "CHEBI:27780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "detergent") SubClassOf( ) SubClassOf( ) # Class: (hydroxocobalamin) AnnotationAssertion( "0") AnnotationAssertion( "C62H89CoN13O15P") AnnotationAssertion( "InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1") AnnotationAssertion( "YOZNUFWCRFCGIH-WZHZPDAFSA-K") AnnotationAssertion( "1346.35510") AnnotationAssertion( "1345.56706") AnnotationAssertion( "[H]O[Co-3]1234N5C6=C(C)C7=[N+]1C(=CC1=[N+]2C(=C(C)C2=[N+]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H](O[C@@H]3CO)n3c[n+]4c4cc(C)c(C)cc34)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O") AnnotationAssertion( "CHEBI:24652") AnnotationAssertion( "CHEBI:5795") AnnotationAssertion( "CHEBI:5803") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13422-51-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13422-51-0") AnnotationAssertion( "Chemspider:28534326") AnnotationAssertion( "DrugBank:DB00200") AnnotationAssertion( "FooDB:FDB003166") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:5723") AnnotationAssertion( "HMDB:HMDB0002308") AnnotationAssertion( "KEGG:C08230") AnnotationAssertion( "KEGG:D01027") AnnotationAssertion( "KNApSAcK:C00050467") AnnotationAssertion( "MetaCyc:CPD0-1256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11830394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15815367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20352539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31000316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31864779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32718732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32815652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33005568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33224611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33246585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33283331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33444605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33692053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33754111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33912838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34023033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34176677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7802338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8012169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8440794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8857117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9102519") AnnotationAssertion( "Wikipedia:Hydroxocobalamin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "AlphaRedisol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cyanokit") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxycobalamin") AnnotationAssertion(Annotation( "CBN") "OH-Cbl") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hidroxocobalamina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroxocobalamin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroxocobalamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroxocobalaminum") AnnotationAssertion(Annotation( "CBN") "vitamin B-12b") AnnotationAssertion( "CHEBI:27786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxocobalamin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trimethobenzamide) AnnotationAssertion( "The amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28N2O5") AnnotationAssertion( "InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)") AnnotationAssertion( "FEZBIKUBAYAZIU-UHFFFAOYSA-N") AnnotationAssertion( "388.45740") AnnotationAssertion( "388.19982") AnnotationAssertion( "COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1") AnnotationAssertion( "CHEBI:27123") AnnotationAssertion( "CHEBI:9730") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2186451") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138-56-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138-56-7") AnnotationAssertion( "DrugBank:DB00662") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2754") AnnotationAssertion( "KEGG:C07178") AnnotationAssertion( "KEGG:D08643") AnnotationAssertion( "LINCS:LSM-2750") AnnotationAssertion( "Wikipedia:Trimethobenzamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trimethobenzamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trimethobenzamidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trimetobenzamida") AnnotationAssertion( "CHEBI:27796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimethobenzamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrobenzene) AnnotationAssertion( "A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H") AnnotationAssertion( "LQNUZADURLCDLV-UHFFFAOYSA-N") AnnotationAssertion( "123.10940") AnnotationAssertion( "123.03203") AnnotationAssertion( "[O-][N+](=O)c1ccccc1") AnnotationAssertion( "CHEBI:116696") AnnotationAssertion( "CHEBI:25551") AnnotationAssertion( "CHEBI:44199") AnnotationAssertion( "CHEBI:7588") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:507540") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-95-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98-95-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-95-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50357") AnnotationAssertion( "HMDB:HMDB0041950") AnnotationAssertion( "KEGG:C06813") AnnotationAssertion( "MetaCyc:BENZENE-NO2") AnnotationAssertion( "PDBeChem:NBZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12595155") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:507540") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0313") AnnotationAssertion( "Wikipedia:Nitrobenzene") AnnotationAssertion(Annotation( "PDBeChem") "NITROBENZENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrobenzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrobenzene") AnnotationAssertion(Annotation( "UniProt") "nitrobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrobenzol") AnnotationAssertion(Annotation( "ChEBI") "oil of mirbane") AnnotationAssertion( "CHEBI:27798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrobenzene") SubClassOf( ) SubClassOf( ) # Class: (cyclohexanecarboxylate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H11O2") AnnotationAssertion( "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1") AnnotationAssertion( "NZNMSOFKMUBTKW-UHFFFAOYSA-M") AnnotationAssertion( "127.16104") AnnotationAssertion( "127.07645") AnnotationAssertion( "[O-]C(=O)C1CCCCC1") AnnotationAssertion( "CHEBI:23475") AnnotationAssertion( "CHEBI:23476") AnnotationAssertion( "CHEBI:36083") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904573") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3198-23-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325917") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904573") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohexanecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "cyclohexane-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "cyclohexanecarboxylic acid, ion(1-)") AnnotationAssertion( "CHEBI:27804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexanecarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heroin) AnnotationAssertion( "A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23NO5") AnnotationAssertion( "InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1") AnnotationAssertion( "GVGLGOZIDCSQPN-PVHGPHFFSA-N") AnnotationAssertion( "369.41100") AnnotationAssertion( "369.15762") AnnotationAssertion( "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45") AnnotationAssertion( "CHEBI:24528") AnnotationAssertion( "CHEBI:5680") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:561-27-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:561-27-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:561-27-3") AnnotationAssertion( "DrugBank:DB01452") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4412") AnnotationAssertion( "KEGG:C06534") AnnotationAssertion( "KEGG:D07286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10454516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11441925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11448454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11557911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12965116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14534521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15212982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15213301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15550572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15772255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15843500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16076083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16333714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20331562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20649590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20735218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20810225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20855171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21235340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21309955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21362452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21452028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21527184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21568984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21608377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21734607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2352148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8858977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8893832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9918543") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:99261") AnnotationAssertion( "Wikipedia:Heroin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heroin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)") AnnotationAssertion(Annotation( "ChemIDplus") "3,6-Diacetylmorphine") AnnotationAssertion(Annotation( "ChemIDplus") "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate") AnnotationAssertion(Annotation( "ChemIDplus") "Diacetylmorphine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diacetylmorphine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diamorphine") AnnotationAssertion(Annotation( "ChemIDplus") "O,O'-Diacetylmorphine") AnnotationAssertion( "CHEBI:27808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heroin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (resorcinol) AnnotationAssertion( "A benzenediol that is benzene dihydroxylated at positions 1 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O2") AnnotationAssertion( "InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H") AnnotationAssertion( "GHMLBKRAJCXXBS-UHFFFAOYSA-N") AnnotationAssertion( "110.11064") AnnotationAssertion( "110.03678") AnnotationAssertion( "Oc1cccc(O)c1") AnnotationAssertion( "CHEBI:26532") AnnotationAssertion( "CHEBI:45349") AnnotationAssertion( "CHEBI:8812") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906905") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-46-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-46-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-46-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3524") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26734") AnnotationAssertion( "HMDB:HMDB0032037") AnnotationAssertion( "KEGG:C01751") AnnotationAssertion( "KEGG:D00133") AnnotationAssertion( "KNApSAcK:C00002671") AnnotationAssertion( "MetaCyc:CPD-623") AnnotationAssertion( "PDBeChem:RCO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11792395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23352755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3263257") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906905") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0265") AnnotationAssertion( "Wikipedia:Resorcinol") AnnotationAssertion(Annotation( "PDBeChem") "RESORCINOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Resorcinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,3-diol") AnnotationAssertion(Annotation( "UniProt") "resorcinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Benzenediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dihydroxybenzene") AnnotationAssertion(Annotation( "ChEBI") "1,3-Dihydroxybenzol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Resorcin") AnnotationAssertion(Annotation( "ChEBI") "Resorzin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Hydroquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-hydroxyphenol") AnnotationAssertion( "CHEBI:27810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "resorcinol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentostatin) AnnotationAssertion( "A member of the class of coformycins that is coformycin in which the hydroxy group at position 2' is replaced with a hydrogen. It is a drug used for the treatment of hairy cell leukaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16N4O4") AnnotationAssertion( "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1") AnnotationAssertion( "FPVKHBSQESCIEP-JQCXWYLXSA-N") AnnotationAssertion( "268.273") AnnotationAssertion( "268.11716") AnnotationAssertion( "OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O") AnnotationAssertion( "CHEBI:23617") AnnotationAssertion( "CHEBI:41829") AnnotationAssertion( "CHEBI:4406") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53910-25-1") AnnotationAssertion( "DrugBank:DB00552") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2098") AnnotationAssertion( "HMDB:HMDB0014692") AnnotationAssertion( "KEGG:C02267") AnnotationAssertion( "KEGG:D00155") AnnotationAssertion( "PDBeChem:DCF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10877055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14748654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16321875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18602399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23361035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28057947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29032276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29051060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29056419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29196889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29269797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29460654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30454654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30820940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30825499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31336367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31566032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31576294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31643500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32539314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33437844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33476709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34227372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34563676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34851227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34984865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35933011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36115868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9622483") AnnotationAssertion( "Patent:US20040181052") AnnotationAssertion( "Wikipedia:Pentostatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8R)-3-(2-deoxy-beta-D-erythro-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2'-deoxycoformycin") AnnotationAssertion(Annotation( "UniProt") "2'-deoxycoformycin") AnnotationAssertion(Annotation( "DrugBank") "CI 825") AnnotationAssertion(Annotation( "DrugBank") "CI-825") AnnotationAssertion(Annotation( "ChEBI") "CI825") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nipent") AnnotationAssertion(Annotation( "DrugBank") "PD 81565") AnnotationAssertion(Annotation( "DrugBank") "PD-81565") AnnotationAssertion(Annotation( "DrugBank") "PD-ADI") AnnotationAssertion(Annotation( "ChEBI") "PD81565") AnnotationAssertion(Annotation( "DrugBank") "YK-176") AnnotationAssertion(Annotation( "DrugBank") "co-vidarabine") AnnotationAssertion(Annotation( "ChEBI") "deoxycoformycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "deoxycoformycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentostatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentostatina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentostatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentostatinum") AnnotationAssertion( "CHEBI:27834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentostatin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecanal) AnnotationAssertion( "A long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O") AnnotationAssertion( "InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3") AnnotationAssertion( "HFJRKMMYBMWEAD-UHFFFAOYSA-N") AnnotationAssertion( "184.31840") AnnotationAssertion( "184.18272") AnnotationAssertion( "CCCCCCCCCCCC=O") AnnotationAssertion( "CHEBI:23873") AnnotationAssertion( "CHEBI:4679") AnnotationAssertion( "CHEBI:84068") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-54-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-54-9") AnnotationAssertion( "HMDB:HMDB0033933") AnnotationAssertion( "KEGG:C02278") AnnotationAssertion( "KNApSAcK:C00030644") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA06000071") AnnotationAssertion( "MetaCyc:CPD-7880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25182942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25204054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25340465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25420073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25577087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25598627") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1703917") AnnotationAssertion( "Wikipedia:Dodecanal") AnnotationAssertion(Annotation( "UniProt") "dodecanal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lauraldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "Laurylaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dodecanaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dodecyl aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "lauric aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "lauryl aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-dodecanal") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-dodecyl aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-dodecylic aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-lauraldehyde") AnnotationAssertion( "CHEBI:27836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecanal") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanidin cation) AnnotationAssertion( "An anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H11O6") AnnotationAssertion( "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1") AnnotationAssertion( "VEVZSMAEJFVWIL-UHFFFAOYSA-O") AnnotationAssertion( "287.24420") AnnotationAssertion( "287.05501") AnnotationAssertion( "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:23425") AnnotationAssertion( "CHEBI:3970") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1690254") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13306-05-3") AnnotationAssertion( "KEGG:C05905") AnnotationAssertion( "KNApSAcK:C00006614") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12010002") AnnotationAssertion( "MetaCyc:CPD-591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23123597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23375153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23389674") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1690254") AnnotationAssertion( "Wikipedia:Cyanidin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium") AnnotationAssertion(Annotation( "IUPAC") "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium") AnnotationAssertion(Annotation( "ChEBI") "3,3',4',5,7-pentahydroxyflavylium") AnnotationAssertion(Annotation( "ChemIDplus") "3,5,7,3',4'-Pentahydroxyflavylium") AnnotationAssertion(Annotation( "ChemIDplus") "Cyanidin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidol") AnnotationAssertion( "CHEBI:27843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanidin cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-L-rhamnoside) AnnotationAssertion( "0") AnnotationAssertion( "C6H11O5R") AnnotationAssertion( "163.14850") AnnotationAssertion( "163.06065") AnnotationAssertion( "C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:10294") AnnotationAssertion( "CHEBI:22426") AnnotationAssertion( "KEGG:C02757") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-deoxy-alpha-L-mannopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-L-Rhamnoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-L-rhamnosides") AnnotationAssertion( "CHEBI:27848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-L-rhamnoside") SubClassOf( ) # Class: (acetamide) AnnotationAssertion( "A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO") AnnotationAssertion( "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)") AnnotationAssertion( "DLFVBJFMPXGRIB-UHFFFAOYSA-N") AnnotationAssertion( "59.06724") AnnotationAssertion( "59.03711") AnnotationAssertion( "CC(N)=O") AnnotationAssertion( "CHEBI:22159") AnnotationAssertion( "CHEBI:2385") AnnotationAssertion( "CHEBI:40563") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1071207") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-35-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-35-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-35-5") AnnotationAssertion( "DrugBank:DB02736") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1500") AnnotationAssertion( "KEGG:C06244") AnnotationAssertion( "LINCS:LSM-37224") AnnotationAssertion( "PDBeChem:ACM") AnnotationAssertion( "PPDB:1641") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0658") AnnotationAssertion(Annotation( "PDBeChem") "ACETAMIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetamide") AnnotationAssertion(Annotation( "UniProt") "acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Acetamid") AnnotationAssertion(Annotation( "ChEBI") "Azetamid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CH3CONH2") AnnotationAssertion(Annotation( "ChEBI") "Essigsaeureamid") AnnotationAssertion(Annotation( "ChEBI") "Ethanamid") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid amide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethanamide") AnnotationAssertion(Annotation( "ChemIDplus") "methanecarboxamide") AnnotationAssertion( "CHEBI:27856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroacetic acid) AnnotationAssertion( "A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3ClO2") AnnotationAssertion( "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)") AnnotationAssertion( "FOCAUTSVDIKZOP-UHFFFAOYSA-N") AnnotationAssertion( "94.49700") AnnotationAssertion( "93.98216") AnnotationAssertion( "OC(=O)CCl") AnnotationAssertion( "CHEBI:23125") AnnotationAssertion( "CHEBI:3622") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-11-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-11-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-11-8") AnnotationAssertion( "HMDB:HMDB0031331") AnnotationAssertion( "KEGG:C06755") AnnotationAssertion( "KEGG:D07677") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01090068") AnnotationAssertion( "MetaCyc:CHLOROACETIC-ACID") AnnotationAssertion( "PDBeChem:R3W") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12359395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15033542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16647117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17490874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23103613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25451595") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:monochloroacetic%20acid") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605438") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroacetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloroacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "2-chloro-acetic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "2-chloro-ethanoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-chloroacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Acide chloracetique") AnnotationAssertion(Annotation( "ChemIDplus") "Acide chloroacetique") AnnotationAssertion(Annotation( "ChemIDplus") "Acide monochloracetique") AnnotationAssertion(Annotation( "ChEBI") "CAA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroethanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Monochloressigsaeure") AnnotationAssertion(Annotation( "ChEBI") "alpha-chloro-acetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "chloracetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monochloroacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monochloroethanoic acid") AnnotationAssertion( "CHEBI:27869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (apraclonidine) AnnotationAssertion( "An imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10Cl2N4") AnnotationAssertion( "InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)") AnnotationAssertion( "IEJXVRYNEISIKR-UHFFFAOYSA-N") AnnotationAssertion( "245.10900") AnnotationAssertion( "244.02825") AnnotationAssertion( "Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5436106") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66711-21-5") AnnotationAssertion(Annotation( "DrugBank") "CAS:66711-21-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66711-21-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:66711-21-5") AnnotationAssertion( "DrugBank:DB00964") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:229") AnnotationAssertion( "KEGG:C07668") AnnotationAssertion( "KEGG:D07461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17204928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17572343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17580803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17824139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18454417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18645436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18769292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19169332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19253181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19393510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19525731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19606173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19927485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20182200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20399934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21384091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21386103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21406599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21566530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21576682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23808550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24651238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25318185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25709394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25748642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25768246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25859142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26057409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26381100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26832333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27239603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27773627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27841849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27928279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27984360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27990376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28017248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28231380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7891985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9856229") AnnotationAssertion( "Patent:US4517199") AnnotationAssertion( "Wikipedia:Apraclonidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Aminoclonidine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "apraclonidina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "apraclonidine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "apraclonidinum") AnnotationAssertion( "CHEBI:2788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apraclonidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (resveratrol) AnnotationAssertion( "A stilbenol that is stilbene in which the phenyl groups are substituted at positions 3, 5, and 4' by hydroxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3") AnnotationAssertion( "InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H") AnnotationAssertion( "LUKBXSAWLPMMSZ-UHFFFAOYSA-N") AnnotationAssertion( "228.24328") AnnotationAssertion( "228.07864") AnnotationAssertion( "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1") AnnotationAssertion( "CHEBI:11685") AnnotationAssertion( "CHEBI:1366") AnnotationAssertion( "CHEBI:19867") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1912433") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:501-36-0") AnnotationAssertion( "DrugBank:DB02709") AnnotationAssertion( "KEGG:C03582") AnnotationAssertion( "LINCS:LSM-2557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12939617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16461283") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Resveratrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4',5-Trihydroxystilbene") AnnotationAssertion( "CHEBI:27881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "resveratrol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptophan) AnnotationAssertion( "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)") AnnotationAssertion( "QIVBCDIJIAJPQS-UHFFFAOYSA-N") AnnotationAssertion( "204.22526") AnnotationAssertion( "204.08988") AnnotationAssertion( "NC(Cc1c[nH]c2ccccc12)C(O)=O") AnnotationAssertion( "CHEBI:27163") AnnotationAssertion( "CHEBI:9769") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:86196") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-12-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-12-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-12-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4532") AnnotationAssertion( "KEGG:C00806") AnnotationAssertion( "KNApSAcK:C00001396") AnnotationAssertion( "LINCS:LSM-36836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:86196") AnnotationAssertion( "Wikipedia:Tryptophan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tryptophan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tryptophan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(1H-indol-3-yl)propanoic acid") AnnotationAssertion(Annotation( "IUPAC") "Htrp") AnnotationAssertion(Annotation( "ChEBI") "Trp") AnnotationAssertion(Annotation( "ChEBI") "W") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Amino-beta-(3-indolyl)-propionic acid") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-beta-3-indolepropionic acid") AnnotationAssertion(Annotation( "ChEBI") "beta-3-indolylalanine") AnnotationAssertion(Annotation( "ChEBI") "triptofano") AnnotationAssertion(Annotation( "ChEBI") "tryptophane") AnnotationAssertion( "CHEBI:27897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptophan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cisplatin) AnnotationAssertion( "A diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary. Commonly but incorrectly described as an alkylating agent due to its mechanism of action (but it lacks alkyl groups).") AnnotationAssertion( "0") AnnotationAssertion( "Cl2H6N2Pt") AnnotationAssertion( "H6Cl2N2Pt") AnnotationAssertion( "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2") AnnotationAssertion( "LXZZYRPGZAFOLE-UHFFFAOYSA-L") AnnotationAssertion( "300.04452") AnnotationAssertion( "298.95560") AnnotationAssertion( "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]") AnnotationAssertion( "CHEBI:23314") AnnotationAssertion( "CHEBI:3722") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15663-27-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15663-27-1") AnnotationAssertion( "DrugBank:DB00515") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2519") AnnotationAssertion( "HMDB:HMDB0014656") AnnotationAssertion( "KEGG:C06911") AnnotationAssertion( "KEGG:D00275") AnnotationAssertion( "MetaCyc:CPD0-1392") AnnotationAssertion( "MolBase:25") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10883661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12537968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12831510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12935404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16327988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18472761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1855275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23554447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23604226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23651576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28494534") AnnotationAssertion( "Patent:DE2318020") AnnotationAssertion( "Patent:DE2329485") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11324567") AnnotationAssertion( "Wikipedia:Cisplatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(SP-4-2)-diamminedichloridoplatinum") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(SP-4-2)-diamminedichloroplatinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cisplatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cis-diamminedichloridoplatinum(II)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cis-diamminedichloroplatinum(II)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Briplatin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CDDP") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cismaplat") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lederplatin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Neoplatin") AnnotationAssertion(Annotation( "ChemIDplus") "Peyrone's chloride") AnnotationAssertion(Annotation( "ChEBI") "Peyrone's salt") AnnotationAssertion(Annotation( "DrugBank") "Platamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Platinex") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Platinol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Randa") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "[PtCl2(NH3)2]") AnnotationAssertion(Annotation( "ChemIDplus") "cis-DDP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-Diamminedichloroplatinum(II)") AnnotationAssertion(Annotation( "MolBase") "cis-[PtCl2(NH3)2]") AnnotationAssertion(Annotation( "ChemIDplus") "cis-diamminedichloroplatinum") AnnotationAssertion(Annotation( "ChemIDplus") "cis-diammineplatinum(II) dichloride") AnnotationAssertion(Annotation( "ChemIDplus") "cis-dichlorodiammineplatinum(II)") AnnotationAssertion(Annotation( "ChEBI") "cis-platin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisplatin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisplatine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisplatino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisplatinum") AnnotationAssertion( "CHEBI:27899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cisplatin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracycline) AnnotationAssertion( "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O8") AnnotationAssertion( "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1") AnnotationAssertion( "OFVLGDICTFRJMM-WESIUVDSSA-N") AnnotationAssertion( "444.43460") AnnotationAssertion( "444.15327") AnnotationAssertion( "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C") AnnotationAssertion( "CHEBI:26894") AnnotationAssertion( "CHEBI:45729") AnnotationAssertion( "CHEBI:9474") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2230417") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-54-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-54-8") AnnotationAssertion( "DrugBank:DB00759") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2611") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1103368") AnnotationAssertion( "KEGG:C06570") AnnotationAssertion( "KEGG:D00201") AnnotationAssertion( "MetaCyc:CPD0-1414") AnnotationAssertion( "PDBeChem:TAC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11061623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11550419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11744940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12934399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14585720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15825421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15913752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16443056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16749547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17251127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17260506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18326855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18406588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19032078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19112759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19136803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25286144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26876942") AnnotationAssertion( "Patent:US2699054") AnnotationAssertion( "Patent:US2712517") AnnotationAssertion( "Patent:US2886595") AnnotationAssertion( "Patent:US3005023") AnnotationAssertion( "Patent:US3019173") AnnotationAssertion( "Patent:US3301899") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2230417") AnnotationAssertion( "VSDB:1739") AnnotationAssertion( "Wikipedia:Tetracycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion(Annotation( "PDBeChem") "TETRACYCLINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetracycline") AnnotationAssertion(Annotation( "ChEBI") "tetracycline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "Abramycin") AnnotationAssertion(Annotation( "ChEBI") "Achromycin") AnnotationAssertion(Annotation( "DrugBank") "Anhydrotetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "Deschlorobiomycin") AnnotationAssertion(Annotation( "ChemIDplus") "Liquamycin") AnnotationAssertion(Annotation( "ChEBI") "Tetracyclin") AnnotationAssertion(Annotation( "ChEBI") "Tetrazyklin") AnnotationAssertion(Annotation( "ChemIDplus") "Tsiklomitsin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetracycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetracyclinum") AnnotationAssertion( "CHEBI:27902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracycline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paraldehyde) AnnotationAssertion( "A trioxane that is 1,3,5-trioxane substituted by methyl groups at positions 2, 4 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O3") AnnotationAssertion( "InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3") AnnotationAssertion( "SQYNKIJPMDEDEG-UHFFFAOYSA-N") AnnotationAssertion( "132.15768") AnnotationAssertion( "132.07864") AnnotationAssertion( "CC1OC(C)OC(C)O1") AnnotationAssertion( "CHEBI:25854") AnnotationAssertion( "CHEBI:7920") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80142") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123-63-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123-63-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:123-63-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2058") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26743") AnnotationAssertion( "HMDB:HMDB0032456") AnnotationAssertion( "KEGG:C07834") AnnotationAssertion( "KEGG:D00705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13226912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13265663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13340987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17364860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23118657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80142") AnnotationAssertion( "Wikipedia:Paraldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trimethyl-1,3,5-trioxane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paraldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,5-trimethyl-2,4,6-trioxane") AnnotationAssertion(Annotation( "ChemIDplus") "2,4,6-trimethyl-s-trioxane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Paral") AnnotationAssertion(Annotation( "ChemIDplus") "Paraldehyd") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetaldehyde trimer") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "paraacetaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "paracetaldehyde") AnnotationAssertion( "CHEBI:27909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paraldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aprobarbital) AnnotationAssertion( "A member of the class of barbiturates that is pyrimidine-2,4,6(1H,3H,5H)-trione substituted by an isopropyl and a prop-1-en-3-yl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O3") AnnotationAssertion( "InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)") AnnotationAssertion( "UORJNBVJVRLXMQ-UHFFFAOYSA-N") AnnotationAssertion( "210.22984") AnnotationAssertion( "210.10044") AnnotationAssertion( "CC(C)C1(CC=C)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:180858") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-02-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-02-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-02-1") AnnotationAssertion( "DrugBank:DB01352") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:232") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:281329") AnnotationAssertion( "HMDB:HMDB0015441") AnnotationAssertion( "KEGG:C07826") AnnotationAssertion( "KEGG:D00698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5034548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8313534") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:180858") AnnotationAssertion( "Wikipedia:Aprobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(propan-2-yl)-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aprobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-5-isopropylbarbituric acid") AnnotationAssertion(Annotation( "IUPAC") "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-isopropyl-5-allylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Allypropymal") AnnotationAssertion(Annotation( "ChEBI") "Alurate") AnnotationAssertion( "CHEBI:2791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aprobarbital") SubClassOf( ) # Class: (beta-lactam antibiotic) AnnotationAssertion( "An organonitrogen heterocyclic antibiotic that contains a beta-lactam ring.") AnnotationAssertion( "CHEBI:10427") AnnotationAssertion( "CHEBI:22844") AnnotationAssertion( "KEGG:C03438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19254642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22594007") AnnotationAssertion( "Wikipedia:Beta-lactam_antibiotic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Lactam antibiotics") AnnotationAssertion(Annotation( "ChEBI") "beta-lactam antibiotics") AnnotationAssertion( "CHEBI:27933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-lactam antibiotic") SubClassOf( ) SubClassOf( ) # Class: (physostigmine) AnnotationAssertion( "0") AnnotationAssertion( "C15H21N3O2") AnnotationAssertion( "InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1") AnnotationAssertion( "PIJVFDBKTWXHHD-HIFRSBDPSA-N") AnnotationAssertion( "275.34610") AnnotationAssertion( "275.16338") AnnotationAssertion( "[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C") AnnotationAssertion( "CHEBI:26108") AnnotationAssertion( "CHEBI:8187") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91230") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-47-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-64-7") AnnotationAssertion( "DrugBank:DB00981") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2159") AnnotationAssertion( "KEGG:C06535") AnnotationAssertion( "KEGG:D00196") AnnotationAssertion( "KNApSAcK:C00001757") AnnotationAssertion( "LINCS:LSM-2558") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Physostigmine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Antilirium") AnnotationAssertion(Annotation( "KEGG_DRUG") "Eserine") AnnotationAssertion(Annotation( "ChemIDplus") "Physostol") AnnotationAssertion( "CHEBI:27953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "physostigmine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (streptamine) AnnotationAssertion( "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2O4") AnnotationAssertion( "InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-") AnnotationAssertion( "ANLMVXSIPASBFL-FAEUDGQSSA-N") AnnotationAssertion( "178.18640") AnnotationAssertion( "178.09536") AnnotationAssertion( "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:26779") AnnotationAssertion( "CHEBI:9277") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:26714") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:488-52-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:488-52-8") AnnotationAssertion( "KEGG:C01854") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2802452") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-diamino-1,3-dideoxy-scyllo-inositol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Streptamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:27955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cocaine) AnnotationAssertion( "A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO4") AnnotationAssertion( "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1") AnnotationAssertion( "ZPUCINDJVBIVPJ-LJISPDSOSA-N") AnnotationAssertion( "303.35290") AnnotationAssertion( "303.14706") AnnotationAssertion( "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C") AnnotationAssertion( "CHEBI:23346") AnnotationAssertion( "CHEBI:3801") AnnotationAssertion( "CHEBI:41642") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3621912") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5291037") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91034") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-36-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-36-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-36-2") AnnotationAssertion( "DrugBank:DB00907") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:723") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:170209") AnnotationAssertion( "KEGG:C01416") AnnotationAssertion( "KEGG:D00110") AnnotationAssertion( "KNApSAcK:C00002285") AnnotationAssertion( "MetaCyc:CPD-9776") AnnotationAssertion( "PDBeChem:COC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11416615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11853120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14962054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17551070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19536276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21150772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25303034") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5291037") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:91034") AnnotationAssertion( "Wikipedia:Cocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate") AnnotationAssertion(Annotation( "PDBeChem") "COCAINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-cocaine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylmethylecgonine") AnnotationAssertion(Annotation( "DrugBank") "Cocain") AnnotationAssertion(Annotation( "DrugBank") "Cocaina") AnnotationAssertion(Annotation( "ChEBI") "Kokain") AnnotationAssertion(Annotation( "ChemIDplus") "Kokain") AnnotationAssertion(Annotation( "ChemIDplus") "Neurocaine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Cocain") AnnotationAssertion(Annotation( "ChEBI") "cocainum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "l-Cocain") AnnotationAssertion(Annotation( "ChemIDplus") "l-cocaine") AnnotationAssertion(Annotation( "ChEBI") "methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "methyl benzoylecgonine") AnnotationAssertion( "CHEBI:27958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,8-cineole) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+") AnnotationAssertion( "WEEGYLXZBRQIMU-WAAGHKOSSA-N") AnnotationAssertion( "154.24932") AnnotationAssertion( "154.13577") AnnotationAssertion( "C[C@@]12CC[C@@H](CC1)C(C)(C)O2") AnnotationAssertion( "CHEBI:18956") AnnotationAssertion( "CHEBI:23242") AnnotationAssertion( "CHEBI:35814") AnnotationAssertion( "CHEBI:41535") AnnotationAssertion( "CHEBI:561") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:105109") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5239941") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:470-82-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:470-82-6") AnnotationAssertion( "DrugBank:DB03852") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:131076") AnnotationAssertion( "KEGG:C09844") AnnotationAssertion( "KEGG:D04115") AnnotationAssertion( "KNApSAcK:C00000136") AnnotationAssertion( "PDBeChem:CNL") AnnotationAssertion( "Wikipedia:Eucalyptol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,8-Cineole") AnnotationAssertion(Annotation( "IUBMB") "1,8-cineole") AnnotationAssertion(Annotation( "UniProt") "1,8-cineole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,8-Cineol") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-epoxy-p-menthane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-oxido-p-menthane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Zineol") AnnotationAssertion(Annotation( "ChemIDplus") "cajeputol") AnnotationAssertion(Annotation( "ChemIDplus") "cineole") AnnotationAssertion(Annotation( "ChemIDplus") "eucalyptol") AnnotationAssertion( "CHEBI:27961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,8-cineole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estriol) AnnotationAssertion( "A 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by additional hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer).") AnnotationAssertion( "0") AnnotationAssertion( "C18H24O3") AnnotationAssertion( "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1") AnnotationAssertion( "PROQIPRRNZUXQM-ZXXIGWHRSA-N") AnnotationAssertion( "288.38140") AnnotationAssertion( "288.17254") AnnotationAssertion( "[H][C@]12CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21") AnnotationAssertion( "CHEBI:23969") AnnotationAssertion( "CHEBI:42467") AnnotationAssertion( "CHEBI:4869") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2508172") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-27-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-27-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-27-1") AnnotationAssertion( "DrugBank:DB04573") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3187") AnnotationAssertion( "HMDB:HMDB0000153") AnnotationAssertion( "KEGG:C05141") AnnotationAssertion( "KEGG:D00185") AnnotationAssertion( "LINCS:LSM-2368") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010003") AnnotationAssertion( "MetaCyc:ESTRIOL") AnnotationAssertion( "PDBeChem:ESL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11133265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23777262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9373313") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2508172") AnnotationAssertion( "VSDB:1907") AnnotationAssertion( "Wikipedia:Estriol") AnnotationAssertion(Annotation( "PDBeChem") "ESTRIOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estriol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "estra-1,3,5(10)-triene-3,16alpha,17beta-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol") AnnotationAssertion(Annotation( "UniProt") "16alpha,17beta-estriol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "16alpha-hydroxyestradiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Estriel") AnnotationAssertion(Annotation( "ChEBI") "Oestriol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "oestriol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trihydroxyestrin") AnnotationAssertion( "CHEBI:27974") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estriol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzonitrile) AnnotationAssertion( "A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5N") AnnotationAssertion( "InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H") AnnotationAssertion( "JFDZBHWFFUWGJE-UHFFFAOYSA-N") AnnotationAssertion( "103.12134") AnnotationAssertion( "103.04220") AnnotationAssertion( "N#Cc1ccccc1") AnnotationAssertion( "CHEBI:22725") AnnotationAssertion( "CHEBI:3033") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506893") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-47-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-47-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-47-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2653") AnnotationAssertion( "KEGG:C09814") AnnotationAssertion( "MetaCyc:CPD-15582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24129580") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0367") AnnotationAssertion( "Wikipedia:Benzonitrile") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzonitrile") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzonitrile") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenyl cyanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "C6H5-CN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanobenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenyl cyanide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzenenitrile") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzoic acid nitrile") AnnotationAssertion( "CHEBI:27991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzonitrile") SubClassOf( ) SubClassOf( ) # Class: (tolbutamide) AnnotationAssertion( "An N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18N2O3S") AnnotationAssertion( "InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)") AnnotationAssertion( "JLRGJRBPOGGCBT-UHFFFAOYSA-N") AnnotationAssertion( "270.34800") AnnotationAssertion( "270.10381") AnnotationAssertion( "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1") AnnotationAssertion( "CHEBI:27019") AnnotationAssertion( "CHEBI:9616") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-77-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-77-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-77-7") AnnotationAssertion( "DrugBank:DB01124") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2696") AnnotationAssertion( "KEGG:C07148") AnnotationAssertion( "KEGG:D00380") AnnotationAssertion( "LINCS:LSM-3907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11835228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11840346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11911494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12042355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12355256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15207658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15317941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15620874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15655519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16290322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16426753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19059420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20880646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21178111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21193530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21471135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21535124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21712613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21757329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21827497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21831467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22028182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079696") AnnotationAssertion( "Patent:DE1066575") AnnotationAssertion( "Patent:GB808071") AnnotationAssertion( "Patent:US2968158") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1984428") AnnotationAssertion( "Wikipedia:Tolbutamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolbutamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Butyl-3-(p-methylphenylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "1-Butyl-3-(p-tolylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "1-Butyl-3-tosylurea") AnnotationAssertion(Annotation( "ChemIDplus") "1-p-Toluenesulfonyl-3-butylurea") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-Tolyl-4-sulfonyl)-1-butylurea") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Methylbenzenesulfonyl)-N'-butylurea") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Methylphenylsulfonyl)-N'-butylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(Sulfonyl-p-methylbenzene)-N'-N-butylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(p-Methylbenzenesulfonyl)-N'-butylurea") AnnotationAssertion(Annotation( "ChemIDplus") "N-Butyl-N'-(4-methylphenylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "N-Butyl-N'-(p-tolylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "N-Butyl-N'-p-toluenesulfonylurea") AnnotationAssertion(Annotation( "ChemIDplus") "N-n-Butyl-N'-tosylurea") AnnotationAssertion(Annotation( "KEGG_DRUG") "Orinase (TN)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tolylsulfonylbutylurea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolbutamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolbutamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolbutamidum") AnnotationAssertion( "CHEBI:27999") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolbutamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vancomycin) AnnotationAssertion( "A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile.") AnnotationAssertion( "0") AnnotationAssertion( "C66H75Cl2N9O24") AnnotationAssertion( "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1") AnnotationAssertion( "MYPYJXKWCTUITO-LYRMYLQWSA-N") AnnotationAssertion( "1449.25336") AnnotationAssertion( "1447.43020") AnnotationAssertion( "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2") AnnotationAssertion( "CHEBI:27276") AnnotationAssertion( "CHEBI:49941") AnnotationAssertion( "CHEBI:9931") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3132") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1404-90-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1404-90-6") AnnotationAssertion( "DrugBank:DB00512") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2807") AnnotationAssertion( "KEGG:C06689") AnnotationAssertion( "KEGG:D00212") AnnotationAssertion( "KNApSAcK:C00016052") AnnotationAssertion( "MetaCyc:CPD-12245") AnnotationAssertion( "PDBeChem:VAN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11028184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11408222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11688538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11864951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11886013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11980329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12019070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12541895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12852813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13370625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13521912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14605050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14702667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15047516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15081082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15590714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15792257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16183423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16184232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16420976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16596002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16720708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17027219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17184835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17299012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17594206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18030187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18159039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18162343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18260149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18361944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18462092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18582342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18817166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18983037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19107100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19830166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20956604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21109901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21458937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21466775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21664803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21719238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21951032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22011388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22015328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22027450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22124537") AnnotationAssertion( "Patent:US3067099") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3132") AnnotationAssertion( "Wikipedia:Vancomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid") AnnotationAssertion(Annotation( "PDBeChem") "VANCOMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vancomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid") AnnotationAssertion(Annotation( "JCBN") "(2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Vancocin") AnnotationAssertion(Annotation( "ChEBI") "vancomicin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vancomicina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vancomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vancomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vancomycinum") AnnotationAssertion( "CHEBI:28001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vancomycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (starch) AnnotationAssertion( "The most important reserve polysaccharide found in plants. It is a glucan consisting of amylose and amylopectin.") AnnotationAssertion( "CHEBI:26750") AnnotationAssertion( "CHEBI:26751") AnnotationAssertion( "CHEBI:9251") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-25-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-25-8") AnnotationAssertion( "KEGG:C00369") AnnotationAssertion( "KEGG:D06507") AnnotationAssertion( "KEGG:G10545") AnnotationAssertion( "Wikipedia:Starch") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Starch") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Staerke") AnnotationAssertion(Annotation( "ChEBI") "amidon") AnnotationAssertion(Annotation( "ChEBI") "amylum") AnnotationAssertion( "CHEBI:28017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "starch") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4'-hydroxyacetophenone) AnnotationAssertion( "A monohydroxyacetophenone carrying a hydroxy substituent at position 4'.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O2") AnnotationAssertion( "InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3") AnnotationAssertion( "TXFPEBPIARQUIG-UHFFFAOYSA-N") AnnotationAssertion( "136.14790") AnnotationAssertion( "136.05243") AnnotationAssertion( "CC(=O)c1ccc(O)cc1") AnnotationAssertion( "CHEBI:1732") AnnotationAssertion( "CHEBI:20257") AnnotationAssertion( "CHEBI:40495") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-93-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-93-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-93-4") AnnotationAssertion( "KEGG:C10700") AnnotationAssertion( "KNApSAcK:C00002698") AnnotationAssertion( "MetaCyc:CPD-10598") AnnotationAssertion( "PDBeChem:AC6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21848266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22484946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23014895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23252272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23738459") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774355") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0694") AnnotationAssertion( "Wikipedia:Piceol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-hydroxyphenyl)ethanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4'-Hydroxyacetophenone") AnnotationAssertion(Annotation( "UniProt") "4'-hydroxyacetophenone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(4-Hydroxyphenyl)ethan-1-one") AnnotationAssertion(Annotation( "ChEBI") "(4-hydroxyphenyl)ethan-1-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-Acetylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxyacetophenone") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl p-hydroxyphenyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyacetophenone") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyphenyl methyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "para-Hydroxyacetophenone") AnnotationAssertion( "CHEBI:28032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-hydroxyacetophenone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylalanine) AnnotationAssertion( "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)") AnnotationAssertion( "COLNVLDHVKWLRT-UHFFFAOYSA-N") AnnotationAssertion( "165.18918") AnnotationAssertion( "165.07898") AnnotationAssertion( "NC(Cc1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:25984") AnnotationAssertion( "CHEBI:8089") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1910407") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150-30-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:150-30-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50836") AnnotationAssertion( "KEGG:C02057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1910407") AnnotationAssertion( "Wikipedia:Phenylalanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-phenylpropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylalanine") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Phenylalanine") AnnotationAssertion(Annotation( "ChEBI") "F") AnnotationAssertion(Annotation( "ChEBI") "PHE") AnnotationAssertion(Annotation( "ChEBI") "Phenylalanin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Amino-beta-phenylpropionic acid") AnnotationAssertion(Annotation( "ChEBI") "fenilalanina") AnnotationAssertion( "CHEBI:28044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylalanine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetohexamide) AnnotationAssertion( "An N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-acetylphenylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H20N2O4S") AnnotationAssertion( "InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)") AnnotationAssertion( "VGZSUPCWNCWDAN-UHFFFAOYSA-N") AnnotationAssertion( "324.39500") AnnotationAssertion( "324.11438") AnnotationAssertion( "CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1") AnnotationAssertion( "CHEBI:22175") AnnotationAssertion( "CHEBI:2395") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2225115") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:968-81-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:968-81-0") AnnotationAssertion( "DrugBank:DB00414") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:57") AnnotationAssertion( "HMDB:HMDB0014558") AnnotationAssertion( "KEGG:C06806") AnnotationAssertion( "KEGG:D00219") AnnotationAssertion( "LINCS:LSM-5638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13945057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2699749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:910864") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2225115") AnnotationAssertion( "Wikipedia:Acetohexamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-acetyl-N-(cyclohexylcarbamoyl)benzene-1-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea") AnnotationAssertion(Annotation( "ChemIDplus") "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "Dymelor") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dymelor") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acetohexamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acetohexamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acetohexamidum") AnnotationAssertion( "CHEBI:28052") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetohexamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (melibiose) AnnotationAssertion( "A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1") AnnotationAssertion( "DLRVVLDZNNYCBX-ABXHMFFYSA-N") AnnotationAssertion( "342.29650") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:20943") AnnotationAssertion( "CHEBI:25182") AnnotationAssertion( "CHEBI:60170") AnnotationAssertion( "CHEBI:6733") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1292781") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:585-99-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:585-99-9") AnnotationAssertion( "GlyGen:G09165XB") AnnotationAssertion( "GlyTouCan:G09165XB") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:887780") AnnotationAssertion( "HMDB:HMDB0000048") AnnotationAssertion( "KEGG:C05402") AnnotationAssertion( "KEGG:G01275") AnnotationAssertion( "KNApSAcK:C00001142") AnnotationAssertion( "MetaCyc:MELIBIOSE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12797744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17006649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17724458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19846069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19913595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27577255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27794607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28453942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3290105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:718021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7524207") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1292781") AnnotationAssertion( "Wikipedia:Melibiose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Melibiose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-galactopyranosyl-(1->6)-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "melibiose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_GLYCAN") "(Gal)1 (Glc)1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose") AnnotationAssertion(Annotation( "IUPAC") "6-O-alpha-D-galactopyranosyl-D-glucopyranose") AnnotationAssertion(Annotation( "ChemIDplus") "D-Melibiose") AnnotationAssertion(Annotation( "ChEBI") "D-mellibiose") AnnotationAssertion(Annotation( "ChEBI") "Gal-alpha(1,6)Glc") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/2,2,1/[a2122h-1x_1-5][a2112h-1a_1-5]/1-2/a6-b1") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Gal-(1->6)-D-Glc") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Galp-(1->6)-D-Glcp") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-galactosyl-(1->6)-D-glucose") AnnotationAssertion( "CHEBI:28053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melibiose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (o-cresol) AnnotationAssertion( "A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O") AnnotationAssertion( "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3") AnnotationAssertion( "QWVGKYWNOKOFNN-UHFFFAOYSA-N") AnnotationAssertion( "108.13780") AnnotationAssertion( "108.05751") AnnotationAssertion( "Cc1ccccc1O") AnnotationAssertion( "CHEBI:10609") AnnotationAssertion( "CHEBI:25617") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506917") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95-48-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:95-48-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:95-48-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101619") AnnotationAssertion( "HMDB:HMDB0002055") AnnotationAssertion( "KEGG:C01542") AnnotationAssertion( "KNApSAcK:C00030878") AnnotationAssertion( "PDBeChem:JZ0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15687000") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506917") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0281") AnnotationAssertion( "Wikipedia:O-Cresol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Cresol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxy-2-methylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxytoluene") AnnotationAssertion(Annotation( "ChemIDplus") "2-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-1-methylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxytoluene") AnnotationAssertion(Annotation( "UniProt") "2-hydroxytoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Kresol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Methylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "o-cresylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ortho-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "orthocresol") AnnotationAssertion( "CHEBI:28054") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "o-cresol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amylopectin) AnnotationAssertion( "A polydisperse highly branched polysaccharide derivative composed of chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The chains are joined together by alpha(1->6) glycosidic linkages. A small number of alpha(1->3) glycosidic linkages and some 6-phosphate ester groups also may occur. The branches in amylopectin typically contain 24 to 30 glucose residues.") AnnotationAssertion( "CHEBI:22538") AnnotationAssertion( "CHEBI:2693") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9037-22-3") AnnotationAssertion( "KEGG:C00317") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amylopectin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:28057") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amylopectin") SubClassOf( ) # Class: (o-xylene) AnnotationAssertion( "A xylene substituted by methyl groups at positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10") AnnotationAssertion( "InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3") AnnotationAssertion( "CTQNGGLPUBDAKN-UHFFFAOYSA-N") AnnotationAssertion( "106.16500") AnnotationAssertion( "106.07825") AnnotationAssertion( "Cc1ccccc1C") AnnotationAssertion( "CHEBI:10611") AnnotationAssertion( "CHEBI:25623") AnnotationAssertion( "CHEBI:44697") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1815558") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95-47-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:95-47-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:95-47-6") AnnotationAssertion( "Chemspider:6967") AnnotationAssertion( "DrugBank:DB03029") AnnotationAssertion( "FooDB:FDB005819") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:67796") AnnotationAssertion( "HMDB:HMDB0059851") AnnotationAssertion( "KEGG:C07212") AnnotationAssertion( "KNApSAcK:C00056020") AnnotationAssertion( "MetaCyc:CPD-1421") AnnotationAssertion( "PDBeChem:OXE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10598955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11357330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18656653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19167006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24246944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28621498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31911380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33465657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7399721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7691530") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1815558") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0248") AnnotationAssertion( "Wikipedia:O-Xylene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-xylene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Xylene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-Dimethylbenzol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-dimethylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-xylene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,4-xylene") AnnotationAssertion(Annotation( "PDBeChem") "ORTHO-XYLENE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Dimethylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Methyltoluene") AnnotationAssertion(Annotation( "ChemIDplus") "o-Xylol") AnnotationAssertion(Annotation( "MetaCyc") "ortho-xylene") AnnotationAssertion( "CHEBI:28063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "o-xylene") SubClassOf( ) # Class: (cyanidin 3-O-rutinoside) AnnotationAssertion( "A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H31O15") AnnotationAssertion( "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1") AnnotationAssertion( "USNPULRDBDVJAO-FXCAAIILSA-O") AnnotationAssertion( "595.52604") AnnotationAssertion( "595.16575") AnnotationAssertion( "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:23430") AnnotationAssertion( "CHEBI:3975") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3975") AnnotationAssertion( "KEGG:C08620") AnnotationAssertion( "KNApSAcK:C00002376") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1838004") AnnotationAssertion( "Wikipedia:Antirrhinin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidin 3-O-rutinoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyanidin 3-O-rhamnosylglucoside") AnnotationAssertion(Annotation( "ChEBI") "Cyanidin 3-rhamnoglucoside") AnnotationAssertion( "CHEBI:28064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanidin 3-O-rutinoside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromium atom) AnnotationAssertion( "A chromium group element atom that has atomic number 24.") AnnotationAssertion( "0") AnnotationAssertion( "Cr") AnnotationAssertion( "InChI=1S/Cr") AnnotationAssertion( "VYZAMTAEIAYCRO-UHFFFAOYSA-N") AnnotationAssertion( "51.99610") AnnotationAssertion( "51.94051") AnnotationAssertion( "[Cr]") AnnotationAssertion( "CHEBI:23235") AnnotationAssertion( "CHEBI:3678") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-47-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-47-3") AnnotationAssertion( "KEGG:C06268") AnnotationAssertion( "WebElements:Cr") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "24Cr") AnnotationAssertion(Annotation( "ChemIDplus") "Chrom") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chromium") AnnotationAssertion(Annotation( "IUPAC") "Cr") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cr") AnnotationAssertion(Annotation( "ChEBI") "chrome") AnnotationAssertion(Annotation( "ChEBI") "chromium") AnnotationAssertion(Annotation( "ChEBI") "cromo") AnnotationAssertion( "CHEBI:28073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifampicin) AnnotationAssertion( "A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei).") AnnotationAssertion( "0") AnnotationAssertion( "C43H58N4O12") AnnotationAssertion( "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1") AnnotationAssertion( "JQXXHWHPUNPDRT-WLSIYKJHSA-N") AnnotationAssertion( "822.94020") AnnotationAssertion( "822.40512") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O") AnnotationAssertion( "CHEBI:26577") AnnotationAssertion( "CHEBI:45308") AnnotationAssertion( "CHEBI:8858") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5723476") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13292-46-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13292-46-1") AnnotationAssertion( "DrugBank:DB01045") AnnotationAssertion( "HMDB:HMDB0015179") AnnotationAssertion( "KEGG:C06688") AnnotationAssertion( "KEGG:D00211") AnnotationAssertion( "PDBeChem:RFP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11600355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14665784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14670633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15331348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15383168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15705662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16159084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16515773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17828712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18332862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19386087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19458074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19723399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24718527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25720500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26725427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26819743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27082586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27143080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27182275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27242224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27470132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27569735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27617596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27640793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27755552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27795624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27883163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27965540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27993874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28081169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28118809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28181840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28184157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28207542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28262820") AnnotationAssertion( "Patent:NL6509961") AnnotationAssertion( "Patent:US3342810") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5723476") AnnotationAssertion( "Wikipedia:Rifampicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifampicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV") AnnotationAssertion(Annotation( "DrugBank") "RFP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifampin") AnnotationAssertion(Annotation( "ChEBI") "rifamcin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rifampicin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "rifampicina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "rifampicinum") AnnotationAssertion( "CHEBI:28077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifampicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-chlorophenol) AnnotationAssertion( "A monochlorophenol substituted at the pare position by a chlorine atom.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5ClO") AnnotationAssertion( "InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H") AnnotationAssertion( "WXNZTHHGJRFXKQ-UHFFFAOYSA-N") AnnotationAssertion( "128.55600") AnnotationAssertion( "128.00289") AnnotationAssertion( "Oc1ccc(Cl)cc1") AnnotationAssertion( "CHEBI:1807") AnnotationAssertion( "CHEBI:20340") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:507004") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-48-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-48-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-48-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2902") AnnotationAssertion( "KEGG:C02124") AnnotationAssertion( "KEGG:D00149") AnnotationAssertion( "LINCS:LSM-2913") AnnotationAssertion( "MetaCyc:CPD-10870") AnnotationAssertion( "PDBeChem:4CH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10848923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24279624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24390833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24473310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24583212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24725749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24762698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24794625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24926596") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:507004") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0295") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Chlorophenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chlorophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Parachlorophenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Chlorophenol") AnnotationAssertion(Annotation( "ChEBI") "p-chlorophenol") AnnotationAssertion( "CHEBI:28078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-chlorophenol") SubClassOf( ) # Class: (beta-L-arabinoside) AnnotationAssertion( "CHEBI:10422") AnnotationAssertion( "CHEBI:22818") AnnotationAssertion( "KEGG:C02761") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-L-Arabinoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-L-arabinosides") AnnotationAssertion( "CHEBI:28079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-L-arabinoside") SubClassOf( ) # Class: (3-(carbamoyloxymethyl)cephalosporin) AnnotationAssertion( "CHEBI:1462") AnnotationAssertion( "CHEBI:19970") AnnotationAssertion( "KEGG:C03674") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-(carbamoyloxymethyl)cephalosporins") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Carbamoyloxymethylcephem") AnnotationAssertion( "CHEBI:28084") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-(carbamoyloxymethyl)cephalosporin") SubClassOf( ) # Class: (kanamycin B) AnnotationAssertion( "0") AnnotationAssertion( "C18H37N5O10") AnnotationAssertion( "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "SKKLOUVUUNMCJE-FQSMHNGLSA-N") AnnotationAssertion( "483.51390") AnnotationAssertion( "483.25404") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:14489") AnnotationAssertion( "CHEBI:24948") AnnotationAssertion( "CHEBI:24949") AnnotationAssertion( "CHEBI:6107") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:61646") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4696-76-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4696-76-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1520") AnnotationAssertion( "KEGG:C00825") AnnotationAssertion( "KEGG:D07497") AnnotationAssertion( "KNApSAcK:C00018692") AnnotationAssertion( "PDBeChem:9CS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kanamycin B") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2'-amino-2'-deoxykanamycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bekanamycin") AnnotationAssertion(Annotation( "ChemIDplus") "Nebramycin V") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nebramycin factor 5") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine") AnnotationAssertion( "CHEBI:28098") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin B") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amylose) AnnotationAssertion( "A glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H10O5)nH2O") AnnotationAssertion( "CHEBI:22539") AnnotationAssertion( "CHEBI:2694") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-82-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-82-7") AnnotationAssertion( "HMDB:HMDB0003403") AnnotationAssertion( "KEGG:C00718") AnnotationAssertion( "KEGG:D02329") AnnotationAssertion( "KEGG:G10495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24162153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24299760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24505384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8194785") AnnotationAssertion( "Wikipedia:Amylose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->4)-alpha-D-glucopyranan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amylose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-alpha-D-Glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-alpha-D-Glucosyl)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-alpha-D-Glucosyl)n-1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-alpha-D-Glucan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amylose chain") AnnotationAssertion( "CHEBI:28102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amylose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loracarbef anion) AnnotationAssertion( "The conjugate base of loracarbef.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H15ClN3O4") AnnotationAssertion( "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1") AnnotationAssertion( "JAPHQRWPEGVNBT-UTUOFQBUSA-M") AnnotationAssertion( "348.76100") AnnotationAssertion( "348.07566") AnnotationAssertion( "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "loracarbef") AnnotationAssertion( "CHEBI:281056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loracarbef anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylcobalamin) AnnotationAssertion( "0") AnnotationAssertion( "C63H91CoN13O14P") AnnotationAssertion( "InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1") AnnotationAssertion( "JEWJRMKHSMTXPP-WZHZPDAFSA-L") AnnotationAssertion( "1344.38230") AnnotationAssertion( "1343.58780") AnnotationAssertion( "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O") AnnotationAssertion( "CHEBI:25291") AnnotationAssertion( "CHEBI:48831") AnnotationAssertion( "CHEBI:6869") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13422-55-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13422-55-4") AnnotationAssertion( "COMe:MOL000085") AnnotationAssertion( "DrugBank:DB03614") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:124528") AnnotationAssertion( "KEGG:C06453") AnnotationAssertion( "KEGG:D03246") AnnotationAssertion( "PDBeChem:COB") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylcobalamin") AnnotationAssertion(Annotation( "CBN") "methylcobalamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CO-METHYLCOBALAMIN") AnnotationAssertion(Annotation( "CBN") "MeCbl") AnnotationAssertion(Annotation( "ChEBI") "mecobalamin") AnnotationAssertion(Annotation( "UniProt") "methylcob(III)alamin") AnnotationAssertion( "CHEBI:28115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylcobalamin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethanolamine) AnnotationAssertion( "A member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11NO2") AnnotationAssertion( "InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2") AnnotationAssertion( "ZBCBWPMODOFKDW-UHFFFAOYSA-N") AnnotationAssertion( "105.13568") AnnotationAssertion( "105.07898") AnnotationAssertion( "OCCNCCO") AnnotationAssertion( "CHEBI:23706") AnnotationAssertion( "CHEBI:4519") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-42-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-42-2") AnnotationAssertion( "HMDB:HMDB0004437") AnnotationAssertion( "KEGG:C06772") AnnotationAssertion( "KEGG:D02337") AnnotationAssertion( "LINCS:LSM-26236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12571685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15304302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23567043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24275050") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605315") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0589") AnnotationAssertion( "Wikipedia:Diethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-iminodiethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethanolamine") AnnotationAssertion(Annotation( "IUPAC") "diethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2dea") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-di(hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChEBI") "bis-(2-hydroxy-ethyl)-amine") AnnotationAssertion(Annotation( "ChemIDplus") "diolamine") AnnotationAssertion( "CHEBI:28123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethanolamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (all-cis-docosa-4,7,10,13,16,19-hexaenoic acid) AnnotationAssertion( "A docosahexaenoic acid having six cis-double bonds at positions 4, 7, 10, 13, 16 and 19.") AnnotationAssertion( "0") AnnotationAssertion( "C22H32O2") AnnotationAssertion( "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-") AnnotationAssertion( "MBMBGCFOFBJSGT-KUBAVDMBSA-N") AnnotationAssertion( "328.489") AnnotationAssertion( "328.24023") AnnotationAssertion( "C(\\C/C=C\\C/C=C\\C/C=C\\CC)=C\\C/C=C\\C/C=C\\CCC(=O)O") AnnotationAssertion( "CHEBI:23857") AnnotationAssertion( "CHEBI:43162") AnnotationAssertion( "CHEBI:4673") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1715505") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6217-54-5") AnnotationAssertion( "DrugBank:DB03756") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4289") AnnotationAssertion( "HMDB:HMDB0002183") AnnotationAssertion( "KEGG:C06429") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030185") AnnotationAssertion( "MetaCyc:CPD-10244") AnnotationAssertion( "PDBeChem:HXA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12359365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12538082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17291553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18072818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18220672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21045096") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1715505") AnnotationAssertion( "Wikipedia:Docosahexaenoic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "22:6(n-3)") AnnotationAssertion(Annotation( "ChEBI") "22:6-4, 7,10,13,16,19") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4,7,10,13,16,19-Docosahexaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "4,7,10,13,16,19-docosahexaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "DHA") AnnotationAssertion(Annotation( "PDBeChem") "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "Doconexent") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Docosahexaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "all-cis-4,7,10,13,16,19-docosahexaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "all-cis-DHA") AnnotationAssertion(Annotation( "ChEBI") "cervonic acid") AnnotationAssertion(Annotation( "ChEBI") "docosa-4,7,10,13,16,19-hexaenoic acid") AnnotationAssertion( "CHEBI:28125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "all-cis-docosa-4,7,10,13,16,19-hexaenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium stibogluconate) AnnotationAssertion( "A D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17O17Sb2.9H2O.3Na") AnnotationAssertion( "C12H35Na3O26Sb2") AnnotationAssertion( "InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;10*1H2;;;;/q2*-3;3*+1;;;;;;;;;;;;-1;+3;+4/p-3/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1") AnnotationAssertion( "YQDGWZZYGYKDLR-UZVLBLASSA-K") AnnotationAssertion( "907.88000") AnnotationAssertion( "905.91858") AnnotationAssertion( "O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[H][C@@]1(O[Sb]2(O)(O[C@@H](C([O-])=O)[C@@]1([H])O2)O[Sb]12([O-])O[C@@H](C([O-])=O)[C@@]([H])(O1)[C@]([H])(O2)[C@H](O)CO)[C@H](O)CO") AnnotationAssertion( "CHEBI:26716") AnnotationAssertion( "CHEBI:9181") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16037-91-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:16037-91-5") AnnotationAssertion( "DrugBank:DB05630") AnnotationAssertion( "KEGG:C07638") AnnotationAssertion( "KEGG:D00582") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sodium stibogluconate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate--water (1/9)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Antimony (V) derivative of sodium gluconate") AnnotationAssertion(Annotation( "ChemIDplus") "Antimony sodium gluconate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antimony sodium gluconate") AnnotationAssertion(Annotation( "ChemIDplus") "Myostibin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Pentostam") AnnotationAssertion(Annotation( "ChemIDplus") "Stibanate") AnnotationAssertion(Annotation( "ChemIDplus") "Stibanose") AnnotationAssertion(Annotation( "ChemIDplus") "Stibatin") AnnotationAssertion(Annotation( "ChemIDplus") "Stibinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "estibogluconato sodico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "natrii stibogluconas") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sodium stibogluconate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "stibogluconate de sodium") AnnotationAssertion(Annotation( "IUPAC") "trisodium 1-{[3-carboxylato-5-(1,2-dihydroxyethyl)-1-hydroxy-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]hept-1-yl]oxy}-5-(1,2-dihydroxyethyl)-1-oxido-2,6,7-trioxa-1lambda(5)-stibabicyclo[2.2.1]heptane-3-carboxylate nonahydrate") AnnotationAssertion( "CHEBI:28148") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium stibogluconate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-asparagine) AnnotationAssertion( "An optically active form of asparagine having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-UWTATZPHSA-N") AnnotationAssertion( "132.119") AnnotationAssertion( "132.05349") AnnotationAssertion( "OC([C@@H](CC(N)=O)N)=O") AnnotationAssertion( "CHEBI:20918") AnnotationAssertion( "CHEBI:4107") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723526") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2058-58-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2058-58-4") AnnotationAssertion( "DrugBank:DB03943") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101784") AnnotationAssertion( "HMDB:HMDB0033780") AnnotationAssertion( "KEGG:C01905") AnnotationAssertion( "MetaCyc:CPD-3633") AnnotationAssertion( "PDBeChem:DSG") AnnotationAssertion(Annotation( "Europe PMC") "PMID:767332") AnnotationAssertion( "Patent:CN101333175") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723526") AnnotationAssertion( "YMDB:YMDB00849") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Asparagine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-asparagine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,4-diamino-4-oxobutanoic acid") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-amino-3-carbamoylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-amino-3-carbamoylpropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "D-2-aminosuccinamic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Asparagin") AnnotationAssertion(Annotation( "ChEBI") "D-aspartic acid beta-amide") AnnotationAssertion(Annotation( "PDBeChem") "DSG") AnnotationAssertion( "CHEBI:28159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-asparagine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-hydroxytryptophan) AnnotationAssertion( "A tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O3") AnnotationAssertion( "InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)") AnnotationAssertion( "LDCYZAJDBXYCGN-UHFFFAOYSA-N") AnnotationAssertion( "220.22466") AnnotationAssertion( "220.08479") AnnotationAssertion( "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O") AnnotationAssertion( "CHEBI:20595") AnnotationAssertion( "CHEBI:2081") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88199") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114-03-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-69-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-69-9") AnnotationAssertion( "KEGG:C01017") AnnotationAssertion( "KNApSAcK:C00001371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14563478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15617538") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:88199") AnnotationAssertion( "Wikipedia:5-Hydroxytryptophan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Hydroxytryptophan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-hydroxytryptophan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-5-hydroxytryptophan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-HTP") AnnotationAssertion(Annotation( "ChemIDplus") "5-hydroxy-DL-tryptophan") AnnotationAssertion(Annotation( "ChemIDplus") "5-hydroxytryptophan DL-form") AnnotationAssertion(Annotation( "ChemIDplus") "DL-5-HTP") AnnotationAssertion(Annotation( "ChemIDplus") "DL-5-hydroxytryptophan") AnnotationAssertion( "CHEBI:28171") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-hydroxytryptophan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (theophylline) AnnotationAssertion( "A dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8N4O2") AnnotationAssertion( "InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)") AnnotationAssertion( "ZFXYFBGIUFBOJW-UHFFFAOYSA-N") AnnotationAssertion( "180.16418") AnnotationAssertion( "180.06473") AnnotationAssertion( "Cn1c2nc[nH]c2c(=O)n(C)c1=O") AnnotationAssertion( "CHEBI:26940") AnnotationAssertion( "CHEBI:45950") AnnotationAssertion( "CHEBI:9523") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:13463") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-55-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-55-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-55-9") AnnotationAssertion( "DrugBank:DB00277") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2620") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:51226") AnnotationAssertion( "HMDB:HMDB0001889") AnnotationAssertion( "KEGG:C07130") AnnotationAssertion( "KEGG:D00371") AnnotationAssertion( "KNApSAcK:C00001510") AnnotationAssertion( "MetaCyc:CPD-12479") AnnotationAssertion( "PDBeChem:TEP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10836323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10893702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10921764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11126990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11170036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11200776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11261527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11408152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11826912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11848250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11941393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11949272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11950649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12531775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12836095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14517178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14713563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14988770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15005370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15042504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15202575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15317832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15356646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15483348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15829161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15902964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15908149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16083514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16651698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16930490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17130682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17207928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18307508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18800032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19559058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19727789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19845735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19888960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21467671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21796703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21834615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22377744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22541679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22541837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22702215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22771369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22836872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22909172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22915350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7302609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7389811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7656958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7767539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8730732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8960878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9256615") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13463") AnnotationAssertion( "VSDB:1801") AnnotationAssertion( "Wikipedia:Theophylline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "PDBeChem") "THEOPHYLLINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Theophylline") AnnotationAssertion(Annotation( "ChEBI") "theophylline") AnnotationAssertion(Annotation( "UniProt") "theophylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dimethylxanthine") AnnotationAssertion(Annotation( "IUPHAR") "1,3-dimethyl-7H-purine-2,6-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Elixophyllin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Respbid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Theo-Dur") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Theolair") AnnotationAssertion(Annotation( "ChemIDplus") "Theophyllin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Uniphyl") AnnotationAssertion(Annotation( "ChemIDplus") "theophylline anhydrous") AnnotationAssertion( "CHEBI:28177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "theophylline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzamide) AnnotationAssertion( "An aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO") AnnotationAssertion( "InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)") AnnotationAssertion( "KXDAEFPNCMNJSK-UHFFFAOYSA-N") AnnotationAssertion( "121.13662") AnnotationAssertion( "121.05276") AnnotationAssertion( "NC(=O)c1ccccc1") AnnotationAssertion( "CHEBI:22701") AnnotationAssertion( "CHEBI:3021") AnnotationAssertion( "CHEBI:46351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:385876") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-21-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-21-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:55-21-0") AnnotationAssertion( "HMDB:HMDB0004461") AnnotationAssertion( "KEGG:C09815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20133863") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:385876") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0368") AnnotationAssertion( "Wikipedia:Benzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylamide") AnnotationAssertion(Annotation( "ChEBI") "PhC(=O)NH2") AnnotationAssertion(Annotation( "ChEBI") "PhC(O)NH2") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylcarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylcarboxyamide") AnnotationAssertion( "CHEBI:28179") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzamide") SubClassOf( ) # Class: (kanamycin C) AnnotationAssertion( "0") AnnotationAssertion( "C18H36N4O11") AnnotationAssertion( "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "WZDRWYJKESFZMB-FQSMHNGLSA-N") AnnotationAssertion( "484.49880") AnnotationAssertion( "484.23806") AnnotationAssertion( "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N") AnnotationAssertion( "CHEBI:24950") AnnotationAssertion( "CHEBI:6108") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:61645") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2280-32-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2280-32-2") AnnotationAssertion( "KEGG:C01823") AnnotationAssertion( "KNApSAcK:C00018690") AnnotationAssertion( "MetaCyc:CPD-4823") AnnotationAssertion( "PDBeChem:KNC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kanamycin C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:28185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin C") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-leucine) AnnotationAssertion( "The D-enantiomer of leucine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-RXMQYKEDSA-N") AnnotationAssertion( "131.17296") AnnotationAssertion( "131.09463") AnnotationAssertion( "CC(C)C[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:21045") AnnotationAssertion( "CHEBI:41908") AnnotationAssertion( "CHEBI:4202") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721721") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:328-38-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:328-38-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:328-38-1") AnnotationAssertion( "DrugBank:DB01746") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82675") AnnotationAssertion( "HMDB:HMDB0013773") AnnotationAssertion( "KEGG:C01570") AnnotationAssertion( "PDBeChem:DLE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15375647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21941889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24097941") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721721") AnnotationAssertion( "YMDB:YMDB00997") AnnotationAssertion(Annotation( "PDBeChem") "D-LEUCINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Leucine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-leucine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-4-methylpentanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-(-)-leucine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-leucine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Amino-4-methylvaleric acid") AnnotationAssertion(Annotation( "ChEBI") "D-Leucin") AnnotationAssertion(Annotation( "ChEBI") "D-Leuzin") AnnotationAssertion(Annotation( "PDBeChem") "DLE") AnnotationAssertion( "CHEBI:28225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-leucine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hesperetin) AnnotationAssertion( "A trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14O6") AnnotationAssertion( "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1") AnnotationAssertion( "AIONOLUJZLIMTK-AWEZNQCLSA-N") AnnotationAssertion( "302.27880") AnnotationAssertion( "302.07904") AnnotationAssertion( "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1") AnnotationAssertion( "CHEBI:24529") AnnotationAssertion( "CHEBI:5681") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:92705") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-33-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:520-33-2") AnnotationAssertion( "DrugBank:DB01094") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1362") AnnotationAssertion( "HMDB:HMDB0005782") AnnotationAssertion( "KEGG:C01709") AnnotationAssertion( "KNApSAcK:C00000968") AnnotationAssertion( "LINCS:LSM-20933") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12140003") AnnotationAssertion( "MetaCyc:CPD-7072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16964766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22409373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22794525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22899565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903244") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:92705") AnnotationAssertion( "Wikipedia:Hesperetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hesperetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(S)-hesperetin") AnnotationAssertion(Annotation( "ChEBI") "(-)-hesperetin") AnnotationAssertion(Annotation( "UniProt") "(2S)-hesperetin") AnnotationAssertion(Annotation( "ChEBI") "(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3',5,7-Trihydroxy-4'-methoxyflavanone") AnnotationAssertion( "CHEBI:28230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hesperetin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dichloroacetate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of dichloroacetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2HCl2O2") AnnotationAssertion( "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1") AnnotationAssertion( "JXTHNDFMNIQAHM-UHFFFAOYSA-M") AnnotationAssertion( "127.93400") AnnotationAssertion( "126.93591") AnnotationAssertion( "[O-]C(=O)C(Cl)Cl") AnnotationAssertion( "CHEBI:23694") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3903873") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13425-80-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:200685") AnnotationAssertion( "MetaCyc:CPD-9674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21153705") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903873") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0012") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dichloroacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "dichloracetate") AnnotationAssertion(Annotation( "ChemIDplus") "dichloroacetate ion") AnnotationAssertion(Annotation( "ChemIDplus") "dichloroacetic acid ion(1-)") AnnotationAssertion( "CHEBI:28240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dichloroacetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (papaverine) AnnotationAssertion( "A benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21NO4") AnnotationAssertion( "InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3") AnnotationAssertion( "XQYZDYMELSJDRZ-UHFFFAOYSA-N") AnnotationAssertion( "339.38500") AnnotationAssertion( "339.14706") AnnotationAssertion( "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC") AnnotationAssertion( "CHEBI:25852") AnnotationAssertion( "CHEBI:7918") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-74-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-74-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-74-2") AnnotationAssertion( "DrugBank:DB01113") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2056") AnnotationAssertion( "HMDB:HMDB0015245") AnnotationAssertion( "KEGG:C06533") AnnotationAssertion( "KEGG:D07425") AnnotationAssertion( "KNApSAcK:C00001899") AnnotationAssertion( "KNApSAcK:C00027467") AnnotationAssertion( "LINCS:LSM-2338") AnnotationAssertion( "MetaCyc:CPD-15742") AnnotationAssertion( "PDBeChem:EV1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11971205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24414229") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:312930") AnnotationAssertion( "Wikipedia:Papaverine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:28241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "papaverine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octacosan-1-ol) AnnotationAssertion( "An ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C28H58O") AnnotationAssertion( "InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3") AnnotationAssertion( "CNNRPFQICPFDPO-UHFFFAOYSA-N") AnnotationAssertion( "410.75950") AnnotationAssertion( "410.44877") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO") AnnotationAssertion( "CHEBI:25625") AnnotationAssertion( "CHEBI:7721") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1786879") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:557-61-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:557-61-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4668") AnnotationAssertion( "KEGG:C08387") AnnotationAssertion( "KNApSAcK:C00001263") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16745315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18513715") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octacosan-1-ol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octacosan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Octacosanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octacosanol") AnnotationAssertion(Annotation( "ChemIDplus") "montanyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "n-octacosanol") AnnotationAssertion(Annotation( "ChemIDplus") "octacosyl alcohol") AnnotationAssertion( "CHEBI:28243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octacosan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (galactose) AnnotationAssertion( "An aldohexose that is the C-4 epimer of glucose.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:24162") AnnotationAssertion( "CHEBI:33933") AnnotationAssertion( "CHEBI:5256") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26566-61-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:26566-61-0") AnnotationAssertion( "KEGG:C01582") AnnotationAssertion( "Wikipedia:Galactose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Galactose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "galacto-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "galactose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "Gal") AnnotationAssertion(Annotation( "ChEBI") "Galaktose") AnnotationAssertion( "CHEBI:28260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galactose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethyl sulfoxide) AnnotationAssertion( "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents.") AnnotationAssertion( "0") AnnotationAssertion( "C2H6OS") AnnotationAssertion( "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3") AnnotationAssertion( "IAZDPXIOMUYVGZ-UHFFFAOYSA-N") AnnotationAssertion( "78.13444") AnnotationAssertion( "78.01394") AnnotationAssertion( "CS(C)=O") AnnotationAssertion( "CHEBI:23801") AnnotationAssertion( "CHEBI:42138") AnnotationAssertion( "CHEBI:4612") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506008") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-68-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-68-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-68-5") AnnotationAssertion( "Chemspider:659") AnnotationAssertion( "DrugBank:DB01093") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:906") AnnotationAssertion( "FooDB:FDB000764") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1556") AnnotationAssertion( "HMDB:HMDB0002151") AnnotationAssertion( "KEGG:C11143") AnnotationAssertion( "KEGG:D01043") AnnotationAssertion( "KNApSAcK:C00053120") AnnotationAssertion( "LINCS:LSM-36361") AnnotationAssertion( "MetaCyc:DMSO") AnnotationAssertion( "PDBeChem:DMS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10298633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11162043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11350866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11474739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12663039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15237653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15588915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15868171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16434015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16522014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19096138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19382398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20828537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21426213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22722716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22768202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22814967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23050031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23313473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28220525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29938311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31489176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3510103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3898376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3916302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4223708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4556944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4963226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6309056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6379027") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506008") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0236") AnnotationAssertion( "Wikipedia:Dimethyl_sulfoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(methanesulfinyl)methane") AnnotationAssertion(Annotation( "PDBeChem") "DIMETHYL SULFOXIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethyl sulfoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl sulfoxide") AnnotationAssertion(Annotation( "UniProt") "dimethyl sulfoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(CH3)2SO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DMSO") AnnotationAssertion(Annotation( "ChEBI") "Dimethylsulfoxid") AnnotationAssertion(Annotation( "ChEBI") "S(O)Me2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimethyl sulfoxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dimethyl sulfur oxide") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyl sulphoxide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimethyli sulfoxidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimethylsulfoxyde") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimetil sulfoxido") AnnotationAssertion(Annotation( "IUPAC") "dmso") AnnotationAssertion(Annotation( "ChemIDplus") "methylsulfinylmethane") AnnotationAssertion(Annotation( "ChemIDplus") "sulfinylbis(methane)") AnnotationAssertion( "CHEBI:28262") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethyl sulfoxide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorene) AnnotationAssertion( "An ortho-fused tricyclic hydrocarbon that is a major component of fossil fuels and their derivatives") AnnotationAssertion( "0") AnnotationAssertion( "C13H10") AnnotationAssertion( "InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2") AnnotationAssertion( "NIHNNTQXNPWCJQ-UHFFFAOYSA-N") AnnotationAssertion( "166.223") AnnotationAssertion( "166.07825") AnnotationAssertion( "C1C2=CC=CC=C2C2=CC=CC=C12") AnnotationAssertion( "CHEBI:24058") AnnotationAssertion( "CHEBI:5112") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1363491") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-73-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-73-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:86-73-7") AnnotationAssertion( "Chemspider:6592") AnnotationAssertion( "FooDB:FDB007671") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:28451") AnnotationAssertion( "KEGG:C07715") AnnotationAssertion( "MetaCyc:FLUORENE") AnnotationAssertion( "PDBeChem:9FL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15120562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15800860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16539455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17129129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17243671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17285163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17824593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19060398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21110374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21478643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23202077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24584240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24889657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28409789") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1363491") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0388") AnnotationAssertion( "Wikipedia:Fluorene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9H-fluorene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluorene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluorene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,2'-Methylenebiphenyl") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-benzindene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphenylenemethane") AnnotationAssertion(Annotation( "ChEBI") "Fluoren") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-biphenylenemethane") AnnotationAssertion(Annotation( "ChemIDplus") "o-biphenylmethane") AnnotationAssertion( "CHEBI:28266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorene") SubClassOf( ) SubClassOf( ) # Class: (glutamine) AnnotationAssertion( "An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)") AnnotationAssertion( "ZDXPYRJPNDTMRX-UHFFFAOYSA-N") AnnotationAssertion( "146.14458") AnnotationAssertion( "146.06914") AnnotationAssertion( "NC(CCC(N)=O)C(O)=O") AnnotationAssertion( "CHEBI:24316") AnnotationAssertion( "CHEBI:5432") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723795") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:585-21-7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6899-04-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6899-04-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27318") AnnotationAssertion( "KEGG:C00303") AnnotationAssertion( "KNApSAcK:C00001359") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723795") AnnotationAssertion( "Wikipedia:Glutamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,5-diamino-5-oxopentanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Aminoglutaramic acid") AnnotationAssertion(Annotation( "JCBN") "2-amino-4-carbamoylbutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Glutamin") AnnotationAssertion(Annotation( "ChEBI") "Glutaminsaeure-5-amid") AnnotationAssertion(Annotation( "IUPAC") "Hgln") AnnotationAssertion(Annotation( "ChEBI") "glutamic acid gamma-amide") AnnotationAssertion( "CHEBI:28300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heparin) AnnotationAssertion( "A highly sulfated linear glycosaminoglycan comprising complex patterns of uronic acid-(1->4)-D-glucosamine repeating subunits. Used as an injectable anticoagulant, it has the highest negative charge density of any known biological molecule.") AnnotationAssertion( "(C26H40N2O36S5)n") AnnotationAssertion( "CHEBI:24501") AnnotationAssertion( "CHEBI:5664") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-49-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-49-6") AnnotationAssertion( "DrugBank:DB01109") AnnotationAssertion( "KEGG:C00374") AnnotationAssertion( "KEGG:D07510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16860191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18809206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8713797") AnnotationAssertion( "Wikipedia:Heparin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heparin") AnnotationAssertion(Annotation( "UniProt") "heparin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Bemiparin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bemiparin") AnnotationAssertion(Annotation( "ChemIDplus") "Certoparin") AnnotationAssertion(Annotation( "ChemIDplus") "Cy 222") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enoxaparin") AnnotationAssertion(Annotation( "ChemIDplus") "Fluxum") AnnotationAssertion(Annotation( "ChemIDplus") "Heparinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Parnaparin") AnnotationAssertion(Annotation( "ChemIDplus") "Reviparin") AnnotationAssertion(Annotation( "ChemIDplus") "Sandoparin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "heparina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "heparine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "heparinum") AnnotationAssertion( "CHEBI:28304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heparin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (semicarbazide) AnnotationAssertion( "A monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine.") AnnotationAssertion( "0") AnnotationAssertion( "CH5N3O") AnnotationAssertion( "InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)") AnnotationAssertion( "DUIOPKIIICUYRZ-UHFFFAOYSA-N") AnnotationAssertion( "75.07002") AnnotationAssertion( "75.04326") AnnotationAssertion( "NNC(N)=O") AnnotationAssertion( "CHEBI:26644") AnnotationAssertion( "CHEBI:9102") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506319") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-56-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-56-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-56-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100758") AnnotationAssertion( "KEGG:C02077") AnnotationAssertion( "MetaCyc:SEMICARBAZIDE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11958526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17499072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23194563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23683401") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506319") AnnotationAssertion( "Wikipedia:Semicarbazide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Semicarbazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrazinecarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aminoharnstoff") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminourea") AnnotationAssertion(Annotation( "ChEBI") "Carbamidsaeurehydrazid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbamoylhydrazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrazinecarboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Semikarbazid") AnnotationAssertion(Annotation( "ChemIDplus") "carbamylhydrazine") AnnotationAssertion(Annotation( "ChemIDplus") "carbazamide") AnnotationAssertion( "CHEBI:28306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "semicarbazide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (trioxsalen) AnnotationAssertion( "7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3") AnnotationAssertion( "InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3") AnnotationAssertion( "FMHHVULEAZTJMA-UHFFFAOYSA-N") AnnotationAssertion( "228.24328") AnnotationAssertion( "228.07864") AnnotationAssertion( "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1") AnnotationAssertion( "CHEBI:1758") AnnotationAssertion( "CHEBI:20282") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:221723") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3902-71-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3902-71-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3902-71-4") AnnotationAssertion( "DrugBank:DB04571") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2759") AnnotationAssertion( "KEGG:C09314") AnnotationAssertion( "KEGG:D01034") AnnotationAssertion( "KNApSAcK:C00002502") AnnotationAssertion( "LINCS:LSM-3223") AnnotationAssertion( "Patent:US3201421") AnnotationAssertion( "Wikipedia:Trioxsalen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trioxsalen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2',4,8-Trimethylpsoralen") AnnotationAssertion(Annotation( "ChemIDplus") "4,5',8-Trimethylpsoralen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4,8,5'-Trimethylpsoralen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "Trimethylpsoralen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trioxysalen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trioxisaleno") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "trioxysalen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trioxysalene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trioxysalenum") AnnotationAssertion( "CHEBI:28329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trioxsalen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-2-aminobutyrate) AnnotationAssertion( "-1") AnnotationAssertion( "C4H8NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1") AnnotationAssertion( "QWCKQJZIFLGMSD-VKHMYHEASA-M") AnnotationAssertion( "102.11186") AnnotationAssertion( "102.05605") AnnotationAssertion( "CC[C@H](N)C([O-])=O") AnnotationAssertion( "CHEBI:18733") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4958536") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:958982") AnnotationAssertion( "KEGG:C02356") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Aminobutanoate") AnnotationAssertion( "CHEBI:28340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-2-aminobutyrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rac-lactic acid) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-lactic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "90.07794") AnnotationAssertion( "90.03169") AnnotationAssertion( "CHEBI:24998") AnnotationAssertion( "CHEBI:6351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209341") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-21-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-21-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-21-5") AnnotationAssertion( "DrugBank:DB04398") AnnotationAssertion( "KEGG:C01432") AnnotationAssertion( "KEGG:D00111") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209341") AnnotationAssertion( "Wikipedia:Lactic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-hydroxypropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-hydroxypropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxypropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxypropionic acid") AnnotationAssertion(Annotation( "ChEBI") "E270") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lactic acid") AnnotationAssertion(Annotation( "ChEBI") "Milchsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxypropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxypropionic acid") AnnotationAssertion( "CHEBI:28358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rac-lactic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (all-cis-5,8,11,14,17-icosapentaenoic acid) AnnotationAssertion( "An icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-") AnnotationAssertion( "JAZBEHYOTPTENJ-JLNKQSITSA-N") AnnotationAssertion( "302.45100") AnnotationAssertion( "302.22458") AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O") AnnotationAssertion( "CHEBI:23901") AnnotationAssertion( "CHEBI:42328") AnnotationAssertion( "CHEBI:4764") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1714433") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10417-94-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10417-94-4") AnnotationAssertion( "DrugBank:DB00159") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3174") AnnotationAssertion( "HMDB:HMDB0001999") AnnotationAssertion( "KEGG:C06428") AnnotationAssertion( "KEGG:D08061") AnnotationAssertion( "KNApSAcK:C00000408") AnnotationAssertion( "KNApSAcK:C00001215") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030759") AnnotationAssertion( "MetaCyc:EICOSAPENTAENOATE") AnnotationAssertion( "PDBeChem:EPA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12549599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18638380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19054597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21118482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21274596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23920312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24108131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24238887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24387137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9668087") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1714433") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(all-Z)-5,8,11,14,17-eicosapentaenoic acid") AnnotationAssertion(Annotation( "PDBeChem") "5,8,11,14,17-EICOSAPENTAENOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,8,11,14,17-Icosapentaenoic acid") AnnotationAssertion(Annotation( "DrugBank") "EPA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eicosapentaenoic acid") AnnotationAssertion(Annotation( "HMDB") "Icosapentaenoic acid") AnnotationAssertion(Annotation( "DrugBank") "Timnodonic acid") AnnotationAssertion(Annotation( "ChEBI") "all-cis-5,8,11,14,17-eicosapentaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "all-cis-icosa-5,8,11,14,17-pentaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis, cis, cis, cis, cis-eicosa-5,8,11,14,17-pentaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-5,8,11,14,17-EPA") AnnotationAssertion(Annotation( "ChemIDplus") "cis-5,8,11,14,17-eicosapentaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "icosapent") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "icosapento") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "icosapentum") AnnotationAssertion( "CHEBI:28364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "all-cis-5,8,11,14,17-icosapentaenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (novobiocin) AnnotationAssertion( "A coumarin-derived antibiotic obtained from Streptomyces niveus.") AnnotationAssertion( "0") AnnotationAssertion( "C31H36N2O11") AnnotationAssertion( "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1") AnnotationAssertion( "YJQPYGGHQPGBLI-KGSXXDOSSA-N") AnnotationAssertion( "612.62430") AnnotationAssertion( "612.23191") AnnotationAssertion( "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C") AnnotationAssertion( "CHEBI:25597") AnnotationAssertion( "CHEBI:44505") AnnotationAssertion( "CHEBI:7644") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:303-81-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:303-81-1") AnnotationAssertion( "DrugBank:DB01051") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1974") AnnotationAssertion( "HMDB:HMDB0015185") AnnotationAssertion( "KEGG:C05080") AnnotationAssertion( "KNApSAcK:C00002487") AnnotationAssertion( "LINCS:LSM-5910") AnnotationAssertion( "PDBeChem:NOV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17132020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18418407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19282394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19762445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20325309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21388139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22897434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26844397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26926630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27829510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27914946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28246042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28316592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9687383") AnnotationAssertion( "Patent:WO2012049521") AnnotationAssertion( "Patent:WO2012103487") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1445842") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Novobiocin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "novobiocina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "novobiocine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "novobiocinum") AnnotationAssertion( "CHEBI:28368") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "novobiocin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha,omega-dicarboxylic acid) AnnotationAssertion( "CHEBI:10197") AnnotationAssertion( "CHEBI:13780") AnnotationAssertion( "CHEBI:22361") AnnotationAssertion( "KEGG:C04025") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha,omega-Dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha(omega)-Dicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "alpha,omega-dicarboxylic acids") AnnotationAssertion( "CHEBI:28383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,omega-dicarboxylic acid") SubClassOf( ) # Class: (vitamin K) AnnotationAssertion( "Any member of a group of fat-soluble 2-methyl-1,4-napthoquinones that exhibit biological activity against vitamin K deficiency. Vitamin K is required for the synthesis of prothrombin and certain other blood coagulation factors.") AnnotationAssertion( "CHEBI:10009") AnnotationAssertion( "CHEBI:27301") AnnotationAssertion( "CHEBI:27307") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:12001-79-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12001-79-5") AnnotationAssertion( "KEGG:C01628") AnnotationAssertion( "MetaCyc:CPD-11501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26413183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33255760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34109217") AnnotationAssertion( "Wikipedia:Vitamin_K") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin K") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin K vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin K vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamine K") AnnotationAssertion(Annotation( "ChEBI") "vitamins K") AnnotationAssertion( "CHEBI:28384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin K") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butan-2-one) AnnotationAssertion( "A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O") AnnotationAssertion( "InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3") AnnotationAssertion( "ZWEHNKRNPOVVGH-UHFFFAOYSA-N") AnnotationAssertion( "72.10572") AnnotationAssertion( "72.05751") AnnotationAssertion( "CCC(C)=O") AnnotationAssertion( "CHEBI:25249") AnnotationAssertion( "CHEBI:6858") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:741880") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-93-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:78-93-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-93-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25656") AnnotationAssertion( "HMDB:HMDB0000474") AnnotationAssertion( "KEGG:C02845") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA12000043") AnnotationAssertion( "MetaCyc:MEK") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20403429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23050457") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:741880") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0020") AnnotationAssertion( "Wikipedia:Butanone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butan-2-one") AnnotationAssertion(Annotation( "UniProt") "butan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-Butanon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Butanone") AnnotationAssertion(Annotation( "ChemIDplus") "3-butanone") AnnotationAssertion(Annotation( "ChemIDplus") "Aethylmethylketon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "C2H5COCH3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl methyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ethylmethylketon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "MEK") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyl ethyl ketone") AnnotationAssertion(Annotation( "ChEBI") "Methylethylketon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "butanone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "butanone 2") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl methyl cetone") AnnotationAssertion(Annotation( "ChEBI") "ethyl(methyl) ketone") AnnotationAssertion(Annotation( "ChEBI") "ethylmethyl ketone") AnnotationAssertion(Annotation( "UM-BBD") "meetco") AnnotationAssertion(Annotation( "ChemIDplus") "methyl acetone") AnnotationAssertion(Annotation( "ChEBI") "methyl ethyl cetone") AnnotationAssertion(Annotation( "ChEBI") "methyl(ethyl) ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylacetone") AnnotationAssertion(Annotation( "ChemIDplus") "methylethyl ketone") AnnotationAssertion(Annotation( "UM-BBD") "oxobutane") AnnotationAssertion( "CHEBI:28398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butan-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-carotene) AnnotationAssertion( "A cyclic carotene with a beta- and an epsilon-ring at opposite ends respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C40H56") AnnotationAssertion( "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+") AnnotationAssertion( "ANVAOWXLWRTKGA-JLTXGRSLSA-N") AnnotationAssertion( "536.87264") AnnotationAssertion( "536.43820") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C") AnnotationAssertion( "CHEBI:10215") AnnotationAssertion( "CHEBI:22447") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2067408") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3227599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:432-70-2") AnnotationAssertion( "HMDB:HMDB0003993") AnnotationAssertion( "KEGG:C05433") AnnotationAssertion( "KNApSAcK:C00003765") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23620017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24169341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9408998") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2682045") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Carotene") AnnotationAssertion(Annotation( "UniProt") "alpha-carotene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta,epsilon-carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "all-trans-alpha-carotene") AnnotationAssertion( "CHEBI:28425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-carotene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vincristine) AnnotationAssertion( "A vinca alkaloid with formula C46H56N4O10 found in the Madagascar periwinkle, Catharanthus roseus. It is used (commonly as the corresponding sulfate salt)as a chemotherapy drug for the treatment of leukaemia, lymphoma, myeloma, breast cancer and head and neck cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C46H56N4O10") AnnotationAssertion( "InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1") AnnotationAssertion( "OGWKCGZFUXNPDA-XQKSVPLYSA-N") AnnotationAssertion( "824.95780") AnnotationAssertion( "824.39964") AnnotationAssertion( "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC") AnnotationAssertion( "CHEBI:27289") AnnotationAssertion( "CHEBI:9987") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4779289") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-22-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-22-7") AnnotationAssertion( "DrugBank:DB00541") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2825") AnnotationAssertion( "HMDB:HMDB0014681") AnnotationAssertion( "KEGG:C07204") AnnotationAssertion( "KEGG:D08679") AnnotationAssertion( "KNApSAcK:C00001783") AnnotationAssertion( "MetaCyc:CPD-19894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18520608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30277559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30429697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30599272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30604513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30657998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31048222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31161774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31214762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31296986") AnnotationAssertion( "Wikipedia:Vincristine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "22-oxovincaleukoblastine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vincristine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+)-Vincristine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "22-Oxovincaleukoblastine") AnnotationAssertion(Annotation( "DrugCentral") "22-oxo-vincaleukoblastine") AnnotationAssertion(Annotation( "DrugCentral") "leucristine") AnnotationAssertion(Annotation( "ChemIDplus") "leurocristine") AnnotationAssertion(Annotation( "DrugCentral") "oncovin") AnnotationAssertion(Annotation( "DrugCentral") "vincristin") AnnotationAssertion(Annotation( "DrugCentral") "vinkristin") AnnotationAssertion( "CHEBI:28445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vincristine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ajmaline) AnnotationAssertion( "A monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C20H26N2O2") AnnotationAssertion( "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1") AnnotationAssertion( "CJDRUOGAGYHKKD-HEFSZTOGSA-N") AnnotationAssertion( "326.43272") AnnotationAssertion( "326.19943") AnnotationAssertion( "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]") AnnotationAssertion( "CHEBI:22275") AnnotationAssertion( "CHEBI:2525") AnnotationAssertion( "CHEBI:40717") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4360-12-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4360-12-7") AnnotationAssertion( "DrugBank:DB01426") AnnotationAssertion( "KEGG:C06542") AnnotationAssertion( "KEGG:D00199") AnnotationAssertion( "KNApSAcK:C00001679") AnnotationAssertion( "KNApSAcK:C00024294") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ajmaline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ajmalan-17alpha,21alpha-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Ajmaline") AnnotationAssertion(Annotation( "PDBeChem") "(5aR,6S,8S,10S,11S,11aS,12aR,13R)-5-methyl-5a,6,8,9,10,11,11a,12-octahydro-5H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizine-8,13-diol") AnnotationAssertion( "CHEBI:28462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ajmaline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosine) AnnotationAssertion( "An optically active form of tyrosine having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1") AnnotationAssertion( "OUYCCCASQSFEME-MRVPVSSYSA-N") AnnotationAssertion( "181.18858") AnnotationAssertion( "181.07389") AnnotationAssertion( "N[C@H](Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion( "CHEBI:21111") AnnotationAssertion( "CHEBI:42299") AnnotationAssertion( "CHEBI:4258") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2212157") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:556-02-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:556-02-5") AnnotationAssertion( "DrugBank:DB03839") AnnotationAssertion( "ECMDB:ECMDB21520") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:603524") AnnotationAssertion( "KEGG:C06420") AnnotationAssertion( "MetaCyc:D-TYROSINE") AnnotationAssertion( "PDBeChem:DTY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15292242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23381872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24936396") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2212157") AnnotationAssertion( "YMDB:YMDB00805") AnnotationAssertion(Annotation( "PDBeChem") "D-TYROSINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Tyrosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-3-(p-Hydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChEBI") "D-Tyr") AnnotationAssertion(Annotation( "ChEBI") "D-Tyrosin") AnnotationAssertion(Annotation( "PDBeChem") "DTY") AnnotationAssertion( "CHEBI:28479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (reserpine) AnnotationAssertion( "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria.") AnnotationAssertion( "0") AnnotationAssertion( "C33H40N2O9") AnnotationAssertion( "InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1") AnnotationAssertion( "QEVHRUUCFGRFIF-MDEJGZGSSA-N") AnnotationAssertion( "608.67870") AnnotationAssertion( "608.27338") AnnotationAssertion( "[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2") AnnotationAssertion( "CHEBI:26531") AnnotationAssertion( "CHEBI:8808") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102014") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5326088") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-55-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-55-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-55-5") AnnotationAssertion( "DrugBank:DB00206") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2370") AnnotationAssertion( "HMDB:HMDB0014351") AnnotationAssertion( "KEGG:C06539") AnnotationAssertion( "KEGG:D00197") AnnotationAssertion( "KNApSAcK:C00001763") AnnotationAssertion( "LINCS:LSM-4162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20701244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24603678") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:102014") AnnotationAssertion( "Wikipedia:Reserpine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Reserpine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-reserpine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "3,4,5-trimethoxybenzoyl methyl reserpate") AnnotationAssertion(Annotation( "ChemIDplus") "Apoplon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Reserpin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Serpalan") AnnotationAssertion( "CHEBI:28487") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reserpine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (m-xylene) AnnotationAssertion( "A xylene carrying methyl groups at positions 1 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10") AnnotationAssertion( "InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3") AnnotationAssertion( "IVSZLXZYQVIEFR-UHFFFAOYSA-N") AnnotationAssertion( "106.16500") AnnotationAssertion( "106.07825") AnnotationAssertion( "Cc1cccc(C)c1") AnnotationAssertion( "CHEBI:10590") AnnotationAssertion( "CHEBI:25100") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605441") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-38-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-38-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-38-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101390") AnnotationAssertion( "HMDB:HMDB0059810") AnnotationAssertion( "KEGG:C07208") AnnotationAssertion( "MetaCyc:META-XYLENE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14755610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22360283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389912") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605441") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0240") AnnotationAssertion( "Wikipedia:M-xylene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-xylene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Xylene") AnnotationAssertion(Annotation( "UniProt") "m-xylene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Dimethylbenzene") AnnotationAssertion(Annotation( "ChEBI") "1,3-Dimethylbenzol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-Xylene") AnnotationAssertion(Annotation( "ChemIDplus") "3-xylene") AnnotationAssertion(Annotation( "UM-BBD") "m-Xylol") AnnotationAssertion(Annotation( "UM-BBD") "m-dimethylbenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-methyltoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "meta-xylene") AnnotationAssertion( "CHEBI:28488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "m-xylene") SubClassOf( ) # Class: (tolazoline) AnnotationAssertion( "A member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12N2") AnnotationAssertion( "InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)") AnnotationAssertion( "JIVZKJJQOZQXQB-UHFFFAOYSA-N") AnnotationAssertion( "160.21576") AnnotationAssertion( "160.10005") AnnotationAssertion( "C1CN=C(Cc2ccccc2)N1") AnnotationAssertion( "CHEBI:27018") AnnotationAssertion( "CHEBI:9614") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:128757") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-98-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-98-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-98-3") AnnotationAssertion( "DrugBank:DB00797") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2695") AnnotationAssertion( "HMDB:HMDB0014935") AnnotationAssertion( "KEGG:C07147") AnnotationAssertion( "KEGG:D08614") AnnotationAssertion( "LINCS:LSM-3020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14366198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23321455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23438114") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:128757") AnnotationAssertion( "Wikipedia:Tolazoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-benzyl-4,5-dihydro-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolazoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Benzyl-2-imidazoline") AnnotationAssertion(Annotation( "ChemIDplus") "2-Benzyl-4,5-imidazoline") AnnotationAssertion(Annotation( "ChemIDplus") "2-Benzylimidazoline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole") AnnotationAssertion( "CHEBI:28502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolazoline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rutin) AnnotationAssertion( "A rutinoside that is quercetin with the hydroxy group at position C-3 substituted with glucose and rhamnose sugar groups.") AnnotationAssertion( "0") AnnotationAssertion( "C27H30O16") AnnotationAssertion( "InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1") AnnotationAssertion( "IKGXIBQEEMLURG-NVPNHPEKSA-N") AnnotationAssertion( "610.521") AnnotationAssertion( "610.15338") AnnotationAssertion( "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:26585") AnnotationAssertion( "CHEBI:45398") AnnotationAssertion( "CHEBI:8923") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:75455") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:153-18-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:153-18-4") AnnotationAssertion( "DrugBank:DB01698") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3535") AnnotationAssertion( "HMDB:HMDB0003249") AnnotationAssertion( "KEGG:C05625") AnnotationAssertion( "KEGG:D00190") AnnotationAssertion( "KEGG:D08499") AnnotationAssertion( "KNApSAcK:C00005413") AnnotationAssertion( "LINCS:LSM-2457") AnnotationAssertion( "MetaCyc:RUTIN") AnnotationAssertion( "PDBeChem:RUT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14979715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15601236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20701244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30307940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31382673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33917795") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:75455") AnnotationAssertion( "Wikipedia:Rutin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rutin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Rhamnoglucosylquercetin") AnnotationAssertion(Annotation( "ChemIDplus") "3-Rutinosyl quercetin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phytomelin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quercetin 3-rutinoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quercetin-3-rutinoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rutoside") AnnotationAssertion( "CHEBI:28527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rutin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (digitoxin) AnnotationAssertion( "A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain.") AnnotationAssertion( "0") AnnotationAssertion( "C41H64O13") AnnotationAssertion( "InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1") AnnotationAssertion( "WDJUZGPOPHTGOT-XUDUSOBPSA-N") AnnotationAssertion( "764.93910") AnnotationAssertion( "764.43469") AnnotationAssertion( "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1") AnnotationAssertion( "CHEBI:23728") AnnotationAssertion( "CHEBI:4549") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:76678") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-63-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71-63-6") AnnotationAssertion( "DrugBank:DB01396") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:881") AnnotationAssertion( "KEGG:C06955") AnnotationAssertion( "KEGG:D00297") AnnotationAssertion( "KNApSAcK:C00003617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10687899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26573786") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:76678") AnnotationAssertion( "Wikipedia:Digitoxin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Digitoxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Crystodigin (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "Digitoxoside") AnnotationAssertion( "CHEBI:28544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "digitoxin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperazine) AnnotationAssertion( "An azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10N2") AnnotationAssertion( "InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2") AnnotationAssertion( "GLUUGHFHXGJENI-UHFFFAOYSA-N") AnnotationAssertion( "86.138") AnnotationAssertion( "86.08440") AnnotationAssertion( "C1CNCCN1") AnnotationAssertion( "CHEBI:26143") AnnotationAssertion( "CHEBI:8235") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102555") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-85-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-85-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-85-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:142-88-1") AnnotationAssertion( "Chemspider:13835459") AnnotationAssertion( "DrugBank:DB00592") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2188") AnnotationAssertion( "FooDB:FDB012189") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25695") AnnotationAssertion( "HMDB:HMDB0014730") AnnotationAssertion( "KEGG:C07973") AnnotationAssertion( "KEGG:D00807") AnnotationAssertion( "KEGG:D02145") AnnotationAssertion( "MetaCyc:PIPERAZINE") AnnotationAssertion( "PDBeChem:PZE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15017096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16987490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24201896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28842264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32912125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33336346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33751807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9265850") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:piperazine") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:102555") AnnotationAssertion( "VSDB:1781") AnnotationAssertion( "Wikipedia:Piperazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-diazacyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-diethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-piperazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "Piperazin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Vermizine (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "hexahydro-1,4-diazine") AnnotationAssertion( "CHEBI:28568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rescinnamine) AnnotationAssertion( "0") AnnotationAssertion( "C35H42N2O9") AnnotationAssertion( "InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1") AnnotationAssertion( "SZLZWPPUNLXJEA-QEGASFHISA-N") AnnotationAssertion( "634.71606") AnnotationAssertion( "634.28903") AnnotationAssertion( "[H][C@]12C[C@@H](OC(=O)\\C=C\\c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2") AnnotationAssertion( "CHEBI:26530") AnnotationAssertion( "CHEBI:8807") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:75328") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:24815-24-5") AnnotationAssertion( "DrugBank:DB01180") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2369") AnnotationAssertion( "KEGG:C06540") AnnotationAssertion( "KEGG:D00198") AnnotationAssertion( "KNApSAcK:C00001762") AnnotationAssertion( "Wikipedia:Rescinnamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rescinnamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4,5-Trimethoxycinnamoyl methyl reserpate") AnnotationAssertion(Annotation( "ChemIDplus") "Trimethoxy cinnamoyl reserpate de methyl") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tsuruselpi S") AnnotationAssertion( "CHEBI:28572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rescinnamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guaiacol) AnnotationAssertion( "A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O2") AnnotationAssertion( "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3") AnnotationAssertion( "LHGVFZTZFXWLCP-UHFFFAOYSA-N") AnnotationAssertion( "124.13722") AnnotationAssertion( "124.05243") AnnotationAssertion( "COc1ccccc1O") AnnotationAssertion( "CHEBI:24434") AnnotationAssertion( "CHEBI:5549") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-05-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-05-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1334") AnnotationAssertion( "HMDB:HMDB0001398") AnnotationAssertion( "KEGG:C01502") AnnotationAssertion( "KEGG:C15572") AnnotationAssertion( "KEGG:D00117") AnnotationAssertion( "KNApSAcK:C00002654") AnnotationAssertion( "KNApSAcK:C00029459") AnnotationAssertion( "LINCS:LSM-6001") AnnotationAssertion( "MetaCyc:CPD-400") AnnotationAssertion( "PDBeChem:JZ3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22103597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23587706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24295708") AnnotationAssertion( "Patent:RU94026717") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:508112") AnnotationAssertion( "Wikipedia:Guaiacol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methoxyphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guaiacol") AnnotationAssertion(Annotation( "UniProt") "guaiacol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2-methoxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyanisole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Catechol monomethyl ether") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Methoxyphenol") AnnotationAssertion( "CHEBI:28591") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guaiacol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ricinoleic acid) AnnotationAssertion( "A (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration..") AnnotationAssertion( "0") AnnotationAssertion( "C18H34O3") AnnotationAssertion( "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1") AnnotationAssertion( "WBHHMMIMDMUBKC-QJWNTBNXSA-N") AnnotationAssertion( "298.461") AnnotationAssertion( "298.25079") AnnotationAssertion( "OC(CCCCCCC/C=C\\C[C@@H](CCCCCC)O)=O") AnnotationAssertion( "CHEBI:26575") AnnotationAssertion( "CHEBI:8854") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727811") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141-22-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-22-0") AnnotationAssertion( "DrugBank:DB02955") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3527") AnnotationAssertion( "KEGG:C08365") AnnotationAssertion( "KNApSAcK:C00001237") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18080873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19191319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9675028") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727811") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12R)-12-hydroxyoctadec-9-enoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ricinoleic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(Z,R)-12-hydroxyoctadec-9-enoic acid") AnnotationAssertion(Annotation( "ChEBI") "(cis,R)-12-hydroxyoctadec-9-enoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "12-Hydroxy-9-octadecenoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "12-Hydroxy-cis-9-octadecenoic acid") AnnotationAssertion(Annotation( "ChEBI") "12-OH 9c-18:1") AnnotationAssertion(Annotation( "ChemIDplus") "12-hydroxyoleic acid") AnnotationAssertion(Annotation( "ChEBI") "Ricinolsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "ricinolic acid") AnnotationAssertion( "CHEBI:28592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ricinoleic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinidine) AnnotationAssertion( "A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O2") AnnotationAssertion( "InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1") AnnotationAssertion( "LOUPRKONTZGTKE-LHHVKLHASA-N") AnnotationAssertion( "324.41680") AnnotationAssertion( "324.18378") AnnotationAssertion( "[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12") AnnotationAssertion( "CHEBI:127150") AnnotationAssertion( "CHEBI:26494") AnnotationAssertion( "CHEBI:355477") AnnotationAssertion( "CHEBI:529982") AnnotationAssertion( "CHEBI:595841") AnnotationAssertion( "CHEBI:597286") AnnotationAssertion( "CHEBI:604323") AnnotationAssertion( "CHEBI:8719") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91866") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-54-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-54-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-54-2") AnnotationAssertion( "DrugBank:DB00908") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2346") AnnotationAssertion( "KEGG:C06527") AnnotationAssertion( "KEGG:D08458") AnnotationAssertion( "LINCS:LSM-3325") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12477351") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12699389") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14971904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14973303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15089813") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15225721") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15270556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15328252") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16570918") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17132069") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17228875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17249648") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18324762") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18395298") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18788725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23861085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24130427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:445303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8337232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9864343") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:91866") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9S)-6'-methoxycinchonan-9-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinidine") AnnotationAssertion(Annotation( "ChEMBL") "quinidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-Quinidine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-quinidine") AnnotationAssertion(Annotation( "ChemIDplus") "(8R,9S)-quinidine") AnnotationAssertion(Annotation( "ChEMBL") "(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol") AnnotationAssertion(Annotation( "ChEMBL") "(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol") AnnotationAssertion(Annotation( "ChEMBL") "(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol") AnnotationAssertion(Annotation( "ChEMBL") "CIN-QUIN") AnnotationAssertion(Annotation( "ChemIDplus") "Chinidin") AnnotationAssertion(Annotation( "ChemIDplus") "Conchinin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Kinidin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-quinine") AnnotationAssertion(Annotation( "ChEBI") "chinidinum") AnnotationAssertion(Annotation( "ChemIDplus") "conquinine") AnnotationAssertion(Annotation( "ChemIDplus") "pitayine") AnnotationAssertion(Annotation( "ChEBI") "quinidina") AnnotationAssertion( "CHEBI:28593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (farnesol) AnnotationAssertion( "A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C15H26O") AnnotationAssertion( "InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3") AnnotationAssertion( "CRDAMVZIKSXKFV-UHFFFAOYSA-N") AnnotationAssertion( "222.36634") AnnotationAssertion( "222.19837") AnnotationAssertion( "[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C") AnnotationAssertion( "CHEBI:24013") AnnotationAssertion( "CHEBI:24014") AnnotationAssertion( "CHEBI:4978") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1763926") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4602-84-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4602-84-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:4602-84-0") AnnotationAssertion( "DrugBank:DB02509") AnnotationAssertion( "HMDB:HMDB0004305") AnnotationAssertion( "KEGG:C01493") AnnotationAssertion( "KNApSAcK:C00003132") AnnotationAssertion( "LINCS:LSM-5398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17640272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19402910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23902158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24987733") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1763926") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7,11-trimethyldodeca-2,6,10-trien-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Farnesol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,7,11-trimethyl-2,6,10-dodecatrien-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,7,11-trimethyl-2,6,10-dodecatrienol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "farnesyl alcohol") AnnotationAssertion( "CHEBI:28600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "farnesol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbamic acid) AnnotationAssertion( "A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised.") AnnotationAssertion( "0") AnnotationAssertion( "CH3NO2") AnnotationAssertion( "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)") AnnotationAssertion( "KXDHJXZQYSOELW-UHFFFAOYSA-N") AnnotationAssertion( "61.04006") AnnotationAssertion( "61.01638") AnnotationAssertion( "NC(O)=O") AnnotationAssertion( "CHEBI:22504") AnnotationAssertion( "CHEBI:23002") AnnotationAssertion( "CHEBI:3386") AnnotationAssertion( "CHEBI:44573") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1734754") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-77-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:463-77-4") AnnotationAssertion( "DrugBank:DB04261") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130345") AnnotationAssertion( "KEGG:C01563") AnnotationAssertion( "PDBeChem:OUT") AnnotationAssertion( "Wikipedia:Carbamic_acid") AnnotationAssertion(Annotation( "PDBeChem") "CARBAMIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aminoameisensaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminoformic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbamate") AnnotationAssertion(Annotation( "ChEBI") "Carbamidsaeure") AnnotationAssertion( "CHEBI:28616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acrylamide) AnnotationAssertion( "A member of the class of acrylamides that results from the formal condensation of acrylic acid with ammonia.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5NO") AnnotationAssertion( "InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)") AnnotationAssertion( "HRPVXLWXLXDGHG-UHFFFAOYSA-N") AnnotationAssertion( "71.07794") AnnotationAssertion( "71.03711") AnnotationAssertion( "NC(=O)C=C") AnnotationAssertion( "CHEBI:22215") AnnotationAssertion( "CHEBI:2441") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605349") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-06-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-06-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-06-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:81842") AnnotationAssertion( "HMDB:HMDB0004296") AnnotationAssertion( "KEGG:C01659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10719038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12166997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15240786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15901921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17032038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17234719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17484107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17558658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17720246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18469268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19022940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19846048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22784192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7767980") AnnotationAssertion( "Patent:US2535245") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605349") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0149") AnnotationAssertion( "Wikipedia:Acrylamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acrylamide") AnnotationAssertion(Annotation( "UniProt") "acrylamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prop-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propenamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Akrylamid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethylenecarboxamide") AnnotationAssertion( "CHEBI:28619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acrylamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triethanolamine) AnnotationAssertion( "A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H15NO3") AnnotationAssertion( "InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2") AnnotationAssertion( "GSEJCLTVZPLZKY-UHFFFAOYSA-N") AnnotationAssertion( "149.18824") AnnotationAssertion( "149.10519") AnnotationAssertion( "OCCN(CCO)CCO") AnnotationAssertion( "CHEBI:27108") AnnotationAssertion( "CHEBI:39717") AnnotationAssertion( "CHEBI:9707") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:102-71-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:102-71-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:102-71-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2768") AnnotationAssertion( "HMDB:HMDB0032538") AnnotationAssertion( "KEGG:C06771") AnnotationAssertion( "KEGG:D00215") AnnotationAssertion( "MetaCyc:CPD0-2459") AnnotationAssertion( "PDBeChem:211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11038241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12637103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15850295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26478337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1699263") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0491") AnnotationAssertion( "Wikipedia:Triethanolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2',2''-nitrilotriethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triethanolamine") AnnotationAssertion(Annotation( "IUPAC") "triethanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2,2',2''-NITRILOTRIETHANOL") AnnotationAssertion(Annotation( "ChemIDplus") "2,2',2''-nitrilotris(ethanol)") AnnotationAssertion(Annotation( "IUPAC") "H3tea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(CH2CH2OH)3") AnnotationAssertion(Annotation( "ChemIDplus") "TEA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trolamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nitrilo-2,2',2''-triethanol") AnnotationAssertion(Annotation( "ChemIDplus") "nitrilotriethanol") AnnotationAssertion(Annotation( "ChemIDplus") "tris(2-hydroxyethyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tris(beta-hydroxyethyl)amine") AnnotationAssertion( "CHEBI:28621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (campesterol) AnnotationAssertion( "0") AnnotationAssertion( "C28H48O") AnnotationAssertion( "InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1") AnnotationAssertion( "SGNBVLSWZMBQTH-PODYLUTMSA-N") AnnotationAssertion( "400.68012") AnnotationAssertion( "400.37052") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C") AnnotationAssertion( "CHEBI:22994") AnnotationAssertion( "CHEBI:3342") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:474-62-4") AnnotationAssertion( "KEGG:C01789") AnnotationAssertion( "KNApSAcK:C00003647") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01030097") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Campesterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "campest-5-en-3beta-ol") AnnotationAssertion(Annotation( "UniProt") "campesterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(24R)ergost-5-en-3beta-ol") AnnotationAssertion( "CHEBI:28623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "campesterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphorus atom) AnnotationAssertion( "0") AnnotationAssertion( "P") AnnotationAssertion( "InChI=1S/P") AnnotationAssertion( "OAICVXFJPJFONN-UHFFFAOYSA-N") AnnotationAssertion( "30.97376") AnnotationAssertion( "30.97376") AnnotationAssertion( "[P]") AnnotationAssertion( "CHEBI:26080") AnnotationAssertion( "CHEBI:8168") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7723-14-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7723-14-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16235") AnnotationAssertion( "KEGG:C06262") AnnotationAssertion( "WebElements:P") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphorus") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "15P") AnnotationAssertion(Annotation( "IUPAC") "P") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "P") AnnotationAssertion(Annotation( "ChEBI") "Phosphor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphorus") AnnotationAssertion(Annotation( "ChEBI") "fosforo") AnnotationAssertion(Annotation( "ChEBI") "phosphore") AnnotationAssertion(Annotation( "ChEBI") "phosphorus") AnnotationAssertion( "CHEBI:28659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-linolenic acid) AnnotationAssertion( "A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12.") AnnotationAssertion( "0") AnnotationAssertion( "C18H30O2") AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-") AnnotationAssertion( "VZCCETWTMQHEPK-QNEBEIHSSA-N") AnnotationAssertion( "278.42960") AnnotationAssertion( "278.22458") AnnotationAssertion( "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O") AnnotationAssertion( "CHEBI:10573") AnnotationAssertion( "CHEBI:24197") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1712253") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:506-26-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:506-26-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1276") AnnotationAssertion( "HMDB:HMDB0003073") AnnotationAssertion( "KEGG:C06426") AnnotationAssertion( "KEGG:D07213") AnnotationAssertion( "KNApSAcK:C00001226") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030141") AnnotationAssertion( "MetaCyc:CPD-8117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11385052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24435467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9732298") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1712253") AnnotationAssertion( "Wikipedia:Gamma-Linolenic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Linolenic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "(6,9,12)-linolenic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(6Z,9Z,12Z)-Octadecatrienoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(Z,Z,Z)-6,9,12-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "18:3 (n-6)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6,9,12-Octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "6-cis,9-cis,12-cis-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "C18:3 (n-6)") AnnotationAssertion(Annotation( "ChEBI") "C18:3, n-6,9,12 all-cis") AnnotationAssertion(Annotation( "ChEBI") "GLA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gamolenic acid") AnnotationAssertion(Annotation( "ChEBI") "Octadeca-6,9,12-triensaeure") AnnotationAssertion(Annotation( "ChEBI") "all-cis-6,9,12-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(6,9,12)-octadecatrienoic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-Linolensaeure") AnnotationAssertion(Annotation( "ChEBI") "gamoleic acid") AnnotationAssertion(Annotation( "ChemIDplus") "gamolenic acid") AnnotationAssertion( "CHEBI:28661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-linolenic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bacitracin) AnnotationAssertion( "A mixture of at least nine closely related homodetic cyclic peptides produced by Bacillus subtilis and B. licheniformis, which is particularly active against Gram-positive bacteria.") AnnotationAssertion( "C63H98N14O14S") AnnotationAssertion( "CHEBI:22684") AnnotationAssertion( "CHEBI:2970") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1405-87-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1405-87-4") AnnotationAssertion( "DrugBank:DB00626") AnnotationAssertion( "KEGG:C01667") AnnotationAssertion( "KEGG:D00128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114686") AnnotationAssertion( "Wikipedia:Bacitracin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bacitracin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Baciim") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bacitracin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bacitracina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bacitracine") AnnotationAssertion(Annotation( "ChEBI") "bacitracins") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bacitracinum") AnnotationAssertion( "CHEBI:28669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacitracin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetryzoline) AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2") AnnotationAssertion( "InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)") AnnotationAssertion( "BYJAVTDNIXVSPW-UHFFFAOYSA-N") AnnotationAssertion( "200.27962") AnnotationAssertion( "200.13135") AnnotationAssertion( "C1CC(C2=NCCN2)c2ccccc2C1") AnnotationAssertion( "CHEBI:26927") AnnotationAssertion( "CHEBI:9491") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11442") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-22-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-22-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-22-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3591") AnnotationAssertion( "KEGG:C07912") AnnotationAssertion( "KEGG:D08578") AnnotationAssertion( "LINCS:LSM-1430") AnnotationAssertion( "Wikipedia:Tetrahydrozoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetryzoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrahydrozoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teetryzoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tetryzolina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tetryzoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tetryzolinum") AnnotationAssertion( "CHEBI:28674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetryzoline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextrin) AnnotationAssertion( "Glucans produced by the hydrolysis of starch or glycogen. They are mixtures of polymers of D-glucose units linked by alpha(1->4) or alpha(1->6) glycosidic bonds.") AnnotationAssertion( "CHEBI:23651") AnnotationAssertion( "CHEBI:23652") AnnotationAssertion( "CHEBI:4468") AnnotationAssertion(Annotation( "ChEBI") "CAS:9004-53-9") AnnotationAssertion( "FooDB:FDB012148") AnnotationAssertion( "HMDB:HMDB0006857") AnnotationAssertion( "KEGG:C00721") AnnotationAssertion( "Wikipedia:Dextrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dextrine") AnnotationAssertion(Annotation( "ChEBI") "dextrines") AnnotationAssertion(Annotation( "ChEBI") "dextrins") AnnotationAssertion( "CHEBI:28675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextrin") SubClassOf( ) # Class: (cytarabine) AnnotationAssertion( "A pyrimidine nucleoside in which cytosine is attached to D-arabinofuranose via a beta-N(1)-glycosidic bond. Used mainly in the treatment of leukaemia, especially acute non-lymphoblastic leukaemia, cytarabine is an antimetabolite antineoplastic agent that inhibits the synthesis of DNA. It also has antiviral and immunosuppressant properties.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N3O5") AnnotationAssertion( "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1") AnnotationAssertion( "UHDGCWIWMRVCDJ-CCXZUQQUSA-N") AnnotationAssertion( "243.21674") AnnotationAssertion( "243.08552") AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1") AnnotationAssertion( "CHEBI:23532") AnnotationAssertion( "CHEBI:4074") AnnotationAssertion( "CHEBI:40824") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-94-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147-94-4") AnnotationAssertion( "DrugBank:DB00987") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:770") AnnotationAssertion( "HMDB:HMDB0015122") AnnotationAssertion( "KEGG:C02961") AnnotationAssertion( "KEGG:D00168") AnnotationAssertion( "LINCS:LSM-5470") AnnotationAssertion( "PDBeChem:AR3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15492802") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89175") AnnotationAssertion( "Wikipedia:Cytarabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytarabine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-beta-D-Arabinofuranosylcytosine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone") AnnotationAssertion(Annotation( "DrugCentral") "Arabinoside C") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytosine arabinoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cytosine-1-beta-D-arabinofuranoside") AnnotationAssertion(Annotation( "ChEBI") "ara-C") AnnotationAssertion(Annotation( "DrugCentral") "arabinocytosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "citarabina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cytarabine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cytarabine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cytarabinum") AnnotationAssertion(Annotation( "ChEBI") "cytosine-beta-D-arabinofuranoside") AnnotationAssertion( "CHEBI:28680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cytarabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (molybdenum atom) AnnotationAssertion( "0") AnnotationAssertion( "Mo") AnnotationAssertion( "InChI=1S/Mo") AnnotationAssertion( "ZOKXTWBITQBERF-UHFFFAOYSA-N") AnnotationAssertion( "95.94000") AnnotationAssertion( "97.90541") AnnotationAssertion( "[Mo]") AnnotationAssertion( "CHEBI:25369") AnnotationAssertion( "CHEBI:49750") AnnotationAssertion( "CHEBI:6968") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-98-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7439-98-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7439-98-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16205") AnnotationAssertion( "KEGG:C00150") AnnotationAssertion( "WebElements:Mo") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "molybdenum") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "42Mo") AnnotationAssertion(Annotation( "IUPAC") "Mo") AnnotationAssertion(Annotation( "UniProt") "Mo") AnnotationAssertion(Annotation( "ChEBI") "Molybdaen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Molybdenum") AnnotationAssertion(Annotation( "ChEBI") "molibdeno") AnnotationAssertion(Annotation( "ChEBI") "molybdene") AnnotationAssertion(Annotation( "ChEBI") "molybdenum") AnnotationAssertion( "CHEBI:28685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molybdenum atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dehydroepiandrosterone) AnnotationAssertion( "An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands.") AnnotationAssertion( "0") AnnotationAssertion( "C19H28O2") AnnotationAssertion( "InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1") AnnotationAssertion( "FMGSKLZLMKYGDP-USOAJAOKSA-N") AnnotationAssertion( "288.42440") AnnotationAssertion( "288.20893") AnnotationAssertion( "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]") AnnotationAssertion( "CHEBI:11911") AnnotationAssertion( "CHEBI:1723") AnnotationAssertion( "CHEBI:20246") AnnotationAssertion( "CHEBI:40738") AnnotationAssertion( "CHEBI:86953") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-43-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-43-0") AnnotationAssertion( "DrugBank:DB01708") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:795") AnnotationAssertion( "HMDB:HMDB0000077") AnnotationAssertion( "KEGG:C01227") AnnotationAssertion( "KEGG:D08409") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020021") AnnotationAssertion( "MetaCyc:3-BETA-HYDROXYANDROST-5-EN-17-ONE") AnnotationAssertion( "PDBeChem:AND") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14662261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18634257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24256992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24424045") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2058110") AnnotationAssertion( "Wikipedia:Dehydroepiandrosterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-hydroxyandrost-5-en-17-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dehydroepiandrosterone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3beta-Hydroxyandrost-5-en-17-one") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxyandrost-5-en-17-one") AnnotationAssertion(Annotation( "UniProt") "3beta-hydroxyandrost-5-en-17-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DHA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DHEA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dehydroisoandrosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Intrarosa") AnnotationAssertion(Annotation( "ChemIDplus") "Prasterone") AnnotationAssertion( "CHEBI:28689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dehydroepiandrosterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper atom) AnnotationAssertion( "0") AnnotationAssertion( "Cu") AnnotationAssertion( "InChI=1S/Cu") AnnotationAssertion( "RYGMFSIKBFXOCR-UHFFFAOYSA-N") AnnotationAssertion( "63.54600") AnnotationAssertion( "62.92960") AnnotationAssertion( "[Cu]") AnnotationAssertion( "CHEBI:23376") AnnotationAssertion( "CHEBI:3874") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-50-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-50-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16269") AnnotationAssertion( "KEGG:C00070") AnnotationAssertion( "WebElements:Cu") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "29Cu") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Copper") AnnotationAssertion(Annotation( "ChEBI") "Cu") AnnotationAssertion(Annotation( "IUPAC") "Cu") AnnotationAssertion(Annotation( "ChEBI") "Kupfer") AnnotationAssertion(Annotation( "ChEBI") "cobre") AnnotationAssertion(Annotation( "ChEBI") "copper") AnnotationAssertion(Annotation( "ChEBI") "cuivre") AnnotationAssertion(Annotation( "IUPAC") "cuprum") AnnotationAssertion( "CHEBI:28694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper atom") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium fluoride) AnnotationAssertion( "A metal fluoride salt with a Na(+) counterion.") AnnotationAssertion( "0") AnnotationAssertion( "FNa") AnnotationAssertion( "Na.F") AnnotationAssertion( "InChI=1S/FH.Na/h1H;/q;+1/p-1") AnnotationAssertion( "PUZPDOWCWNUUKD-UHFFFAOYSA-M") AnnotationAssertion( "41.98817") AnnotationAssertion( "41.98817") AnnotationAssertion( "[F-].[Na+]") AnnotationAssertion( "CHEBI:26713") AnnotationAssertion( "CHEBI:9178") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-49-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7681-49-4") AnnotationAssertion( "KEGG:C08142") AnnotationAssertion( "KEGG:D00943") AnnotationAssertion( "Wikipedia:Sodium_Fluoride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium fluoride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium fluoride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NaF") AnnotationAssertion( "CHEBI:28741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium fluoride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (picolinic acid) AnnotationAssertion( "A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)") AnnotationAssertion( "SIOXPEMLGUPBBT-UHFFFAOYSA-N") AnnotationAssertion( "123.10940") AnnotationAssertion( "123.03203") AnnotationAssertion( "OC(=O)c1ccccn1") AnnotationAssertion( "CHEBI:26128") AnnotationAssertion( "CHEBI:47159") AnnotationAssertion( "CHEBI:8201") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109595") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-98-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98-98-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-98-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3318") AnnotationAssertion( "HMDB:HMDB0002243") AnnotationAssertion( "KEGG:C10164") AnnotationAssertion( "KNApSAcK:C00002063") AnnotationAssertion( "MetaCyc:PICOLINATE") AnnotationAssertion( "PDBeChem:6PC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15290459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16303883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23630570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24119749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7064867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7969932") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109595") AnnotationAssertion( "Wikipedia:Picolinic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Picolinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "2-Picolinic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Pyridinecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-carboxypyridine") AnnotationAssertion(Annotation( "PDBeChem") "PYRIDINE-2-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "ChEBI") "alpha-picolinic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-pyridinecarboxylic acid") AnnotationAssertion( "CHEBI:28747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "picolinic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxorubicin) AnnotationAssertion( "0") AnnotationAssertion( "C27H29NO11") AnnotationAssertion( "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1") AnnotationAssertion( "AOJJSUZBOXZQNB-TZSSRYMLSA-N") AnnotationAssertion( "543.51930") AnnotationAssertion( "543.17406") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO") AnnotationAssertion( "CHEBI:22270") AnnotationAssertion( "CHEBI:2496") AnnotationAssertion( "CHEBI:42031") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23214-92-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23214-92-8") AnnotationAssertion( "DrugBank:DB00997") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:960") AnnotationAssertion( "KEGG:C01661") AnnotationAssertion( "KEGG:D03899") AnnotationAssertion( "LINCS:LSM-4062") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13050001") AnnotationAssertion( "PDBeChem:DM2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion(Annotation( "PDBeChem") "DOXORUBICIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doxorubicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "(8S-cis)-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione") AnnotationAssertion(Annotation( "ChemIDplus") "14-hydroxydaunomycin") AnnotationAssertion(Annotation( "ChemIDplus") "14-hydroxydaunorubicine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adriamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxorubicin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxorubicine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxorubicinum") AnnotationAssertion( "CHEBI:28748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxorubicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl beta-D-glucoside) AnnotationAssertion( "CHEBI:13824") AnnotationAssertion( "CHEBI:22641") AnnotationAssertion( "CHEBI:2858") AnnotationAssertion( "KEGG:C03097") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aryl beta-D-glucoside") AnnotationAssertion(Annotation( "ChEBI") "aryl beta-D-glucoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aryl beta-D-glucosides") AnnotationAssertion( "CHEBI:28749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl beta-D-glucoside") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fructose) AnnotationAssertion( "A ketohexose that is an isomer of glucose.") AnnotationAssertion( "CHEBI:24104") AnnotationAssertion( "CHEBI:24110") AnnotationAssertion( "CHEBI:5172") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30237-26-4") AnnotationAssertion( "DrugBank:DB04173") AnnotationAssertion( "KEGG:C01496") AnnotationAssertion( "Wikipedia:Fructose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fructose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arabino-hex-2-ulose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fructose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "Fru") AnnotationAssertion(Annotation( "ChEBI") "Fruchtzucker") AnnotationAssertion(Annotation( "ChEBI") "Fruktose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "arabino-Hexulose") AnnotationAssertion( "CHEBI:28757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fructose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-cymene) AnnotationAssertion( "A monoterpene that is toluene substituted by an isopropyl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14") AnnotationAssertion( "InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3") AnnotationAssertion( "HFPZCAJZSCWRBC-UHFFFAOYSA-N") AnnotationAssertion( "134.21816") AnnotationAssertion( "134.10955") AnnotationAssertion( "CC(C)c1ccc(C)cc1") AnnotationAssertion( "CHEBI:10624") AnnotationAssertion( "CHEBI:25825") AnnotationAssertion( "BPDB:2018") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1903377") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-87-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-87-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-87-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:305912") AnnotationAssertion( "HMDB:HMDB0005805") AnnotationAssertion( "KEGG:C06575") AnnotationAssertion( "KNApSAcK:C00003040") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090014") AnnotationAssertion( "MetaCyc:CPD-1001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11341314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15508832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17826989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19040104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1903377") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0375") AnnotationAssertion( "Wikipedia:P-cymene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-1-(propan-2-yl)benzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Cymene") AnnotationAssertion(Annotation( "UniProt") "p-cymene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-isopropyl-4-methylbenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-4-(1-methylethyl)benzene") AnnotationAssertion(Annotation( "HMDB") "1-methyl-4-(propan-2-yl)benzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-4-isopropylbenzene") AnnotationAssertion(Annotation( "HMDB") "4-Isopropyl-1-methylbenzene") AnnotationAssertion(Annotation( "HMDB") "4-Isopropyltoluene") AnnotationAssertion(Annotation( "HMDB") "4-Methyl-1-isopropylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "4-cymene") AnnotationAssertion(Annotation( "HMDB") "Cymene") AnnotationAssertion(Annotation( "HMDB") "Isopropyltoluene") AnnotationAssertion(Annotation( "HMDB") "Para-cymene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-cimene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-cymol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-isopropyltoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-methylcumene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-methylisopropylbenzene") AnnotationAssertion( "CHEBI:28768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-cymene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartame) AnnotationAssertion( "A dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N2O5") AnnotationAssertion( "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1") AnnotationAssertion( "IAOZJIPTCAWIRG-QWRGUYRKSA-N") AnnotationAssertion( "294.304") AnnotationAssertion( "294.12157") AnnotationAssertion( "C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O") AnnotationAssertion( "CHEBI:45047") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2223850") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22839-47-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22839-47-0") AnnotationAssertion( "DrugBank:DB00168") AnnotationAssertion( "HMDB:HMDB0001894") AnnotationAssertion( "KEGG:C11045") AnnotationAssertion( "KEGG:D02381") AnnotationAssertion( "PDBeChem:PME") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1771173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2013754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21150094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21372000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24355796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24925367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24944748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24965331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25431414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25543075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25786106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25951455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25991916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26015492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26099025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26159964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26247507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26308194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26321723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26377607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26582819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26593524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26912665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27015640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27038223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27088715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27127997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27216413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27298583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27492574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27565676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27614095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27640132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27699780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27728881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27840415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27845306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30000570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37291632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37297402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37454665") AnnotationAssertion( "Patent:US3492131") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2223850") AnnotationAssertion( "Wikipedia:Aspartame") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aspartame") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl L-alpha-aspartyl-L-phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl N-L-alpha-aspartyl-L-phenylalanate") AnnotationAssertion(Annotation( "ChemIDplus") "3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "AminoSweet") AnnotationAssertion(Annotation( "ChemIDplus") "Asp-phe-ome") AnnotationAssertion(Annotation( "ChemIDplus") "Aspartylphenylalanine methyl ester") AnnotationAssertion(Annotation( "HMDB") "E 951") AnnotationAssertion(Annotation( "ChemIDplus") "L-Aspartyl-L-phenylalanine methyl ester") AnnotationAssertion(Annotation( "HMDB") "NutraSweet") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Sanecta") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aspartam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aspartamo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aspartamum") AnnotationAssertion( "CHEBI:2877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartame") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hesperidin) AnnotationAssertion( "A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C28H34O15") AnnotationAssertion( "InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1") AnnotationAssertion( "QUQPHWDTPGMPEX-QJBIFVCTSA-N") AnnotationAssertion( "610.56056") AnnotationAssertion( "610.18977") AnnotationAssertion( "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1") AnnotationAssertion( "CHEBI:24530") AnnotationAssertion( "CHEBI:5682") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:75140") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-26-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:520-26-3") AnnotationAssertion( "DrugBank:DB04703") AnnotationAssertion( "HMDB:HMDB0003265") AnnotationAssertion( "KEGG:C09755") AnnotationAssertion( "KEGG:D01038") AnnotationAssertion( "KNApSAcK:C00000970") AnnotationAssertion( "LINCS:LSM-2858") AnnotationAssertion( "MetaCyc:CPD-7075") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:75140") AnnotationAssertion( "Wikipedia:Hesperidin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hesperidin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(2S)-hesperidin") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-hesperidin") AnnotationAssertion(Annotation( "ChemIDplus") "Cirantin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ciratin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hesperetin 7-O-rutinoside") AnnotationAssertion(Annotation( "ChemIDplus") "Hesperidoside") AnnotationAssertion( "CHEBI:28775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hesperidin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitroglycerin) AnnotationAssertion( "A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5N3O9") AnnotationAssertion( "InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2") AnnotationAssertion( "SNIOPGDIGTZGOP-UHFFFAOYSA-N") AnnotationAssertion( "227.08650") AnnotationAssertion( "227.00258") AnnotationAssertion( "[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O") AnnotationAssertion( "CHEBI:25559") AnnotationAssertion( "CHEBI:7595") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1802063") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-63-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-63-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:55-63-0") AnnotationAssertion( "DrugBank:DB00727") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1952") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:165859") AnnotationAssertion( "KEGG:C07455") AnnotationAssertion( "KEGG:D00515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11016328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11943517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22040938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22675243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23205544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23301717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9492718") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1802063") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0061") AnnotationAssertion( "Wikipedia:Glyceryl_trinitrate_(pharmacology)") AnnotationAssertion( "Wikipedia:Nitroglycerin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3-trinitrooxypropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitroglycerin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UM-BBD") "1,2,3-propanetrioltrinitrate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2,3-propanetriyl nitrate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceryl trinitrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Minitran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "NG") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Natispray") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nitro-Dur") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nitrolingual") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Nitromist") AnnotationAssertion(Annotation( "DrugBank") "Nitrostat") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rectogesic") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Transderm Nitro") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glycerin trinitrate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glycerol trinitrate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glycerol, nitric acid triester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nitroglycerine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nitroglycerol") AnnotationAssertion(Annotation( "IUPAC") "propane-1,2,3-triyl trinitrate") AnnotationAssertion(Annotation( "UM-BBD") "trinitroglycerin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trinitroglycerol") AnnotationAssertion( "CHEBI:28787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroglycerin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glucitol) AnnotationAssertion( "The L-enantiomer of glucitol.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6") AnnotationAssertion( "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1") AnnotationAssertion( "FBPFZTCFMRRESA-FSIIMWSLSA-N") AnnotationAssertion( "182.17176") AnnotationAssertion( "182.07904") AnnotationAssertion( "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:21394") AnnotationAssertion( "CHEBI:6223") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721906") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6706-59-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6706-59-8") AnnotationAssertion( "ECMDB:ECMDB00247") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:648560") AnnotationAssertion( "KEGG:C01722") AnnotationAssertion( "MetaCyc:CPD-12810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19695255") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721906") AnnotationAssertion( "YMDB:YMDB00724") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Glucitol") AnnotationAssertion(Annotation( "ChEBI") "L-glucitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glucitol") AnnotationAssertion(Annotation( "UniProt") "L-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Gulitol") AnnotationAssertion(Annotation( "ChEBI") "D-gulitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Sorbitol") AnnotationAssertion(Annotation( "ChEBI") "L-sorbitol") AnnotationAssertion( "CHEBI:28789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glucitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-D-glucan) AnnotationAssertion( "C12H22O11(C6H10O5)n") AnnotationAssertion( "CHEBI:10394") AnnotationAssertion( "CHEBI:22793") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9041-22-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9041-22-9") AnnotationAssertion( "KEGG:C00551") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Glucan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-D-glucans") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Glucan") AnnotationAssertion( "CHEBI:28793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-glucan") SubClassOf( ) # Class: (coumarin) AnnotationAssertion( "A chromenone having the keto group located at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C9H6O2") AnnotationAssertion( "InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H") AnnotationAssertion( "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N") AnnotationAssertion( "146.14270") AnnotationAssertion( "146.145") AnnotationAssertion( "146.03678") AnnotationAssertion( "O=C1OC2=CC=CC=C2C=C1") AnnotationAssertion( "CHEBI:101256") AnnotationAssertion( "CHEBI:23402") AnnotationAssertion( "CHEBI:3906") AnnotationAssertion( "CHEBI:41552") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:383644") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-64-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-64-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-64-5") AnnotationAssertion( "DrugBank:DB04665") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:738") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:165222") AnnotationAssertion( "HMDB:HMDB0001218") AnnotationAssertion( "KEGG:C05851") AnnotationAssertion( "KEGG:D07751") AnnotationAssertion( "KNApSAcK:C00002460") AnnotationAssertion( "LINCS:LSM-2519") AnnotationAssertion( "MetaCyc:COUMARIN") AnnotationAssertion( "PDBeChem:COU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16086027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16822524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17988284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19025869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20206186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21046436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21462332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21798343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8735869") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:383644") AnnotationAssertion( "Wikipedia:Coumarin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2H-chromen-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Benzopyrone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2H-1-Benzopyran-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2H-benzo[b]pyran-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6-Benzo-2-pyrone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzo-a-pyrone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzo-alpha-pyrone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coumarine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coumarinic anhydride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cumarin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rattex") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tonka bean camphor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-o-Coumarinic acid lactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Hydroxycinnamic acid lactone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-hydroxycinnamic acid delta-lactone") AnnotationAssertion( "CHEBI:28794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coumarin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (m-toluate) AnnotationAssertion( "A toluate that is the conjugate base of m-toluic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H7O2") AnnotationAssertion( "InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1") AnnotationAssertion( "GPSDUZXPYCFOSQ-UHFFFAOYSA-M") AnnotationAssertion( "135.14050") AnnotationAssertion( "135.04515") AnnotationAssertion( "Cc1cccc(c1)C([O-])=O") AnnotationAssertion( "CHEBI:20204") AnnotationAssertion( "CHEBI:20205") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904551") AnnotationAssertion( "KEGG:C07211") AnnotationAssertion( "MetaCyc:CPD-8775") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methylbenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-toluate") AnnotationAssertion(Annotation( "ChEBI") "beta-bethylbenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "m-Methylbenzoate") AnnotationAssertion(Annotation( "UM-BBD") "m-Methylbenzoate") AnnotationAssertion( "CHEBI:28795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "m-toluate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fructan) AnnotationAssertion( "Polysaccharides composed of fructose residues.") AnnotationAssertion( "(C6H10O5)n") AnnotationAssertion( "CHEBI:24101") AnnotationAssertion( "CHEBI:6434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9013-95-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9013-95-0") AnnotationAssertion( "KEGG:C01355") AnnotationAssertion( "KEGG:C06215") AnnotationAssertion( "KEGG:G10499") AnnotationAssertion( "KEGG:G10535") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fructan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fructan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2,6-beta-D-Fructosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(2,6-beta-D-Fructosyl)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-beta-D-Fructan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levan n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-D-Fructan") AnnotationAssertion(Annotation( "ChEBI") "fructans") AnnotationAssertion(Annotation( "ChemIDplus") "polyfructose") AnnotationAssertion( "CHEBI:28796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fructan") SubClassOf( ) # Class: (D-alpha-aminobutyric acid) AnnotationAssertion( "An optically active form of alpha-aminobutyric acid having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1") AnnotationAssertion( "QWCKQJZIFLGMSD-GSVOUGTGSA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "CC[C@@H](N)C(O)=O") AnnotationAssertion( "CHEBI:20888") AnnotationAssertion( "CHEBI:40433") AnnotationAssertion( "CHEBI:40463") AnnotationAssertion( "CHEBI:40527") AnnotationAssertion( "CHEBI:4079") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720934") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2623-91-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2623-91-8") AnnotationAssertion( "DrugBank:DB04454") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:984641") AnnotationAssertion( "HMDB:HMDB0000650") AnnotationAssertion( "KEGG:C02261") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100043") AnnotationAssertion( "MetaCyc:CPD0-1952") AnnotationAssertion( "PDBeChem:DBB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6110424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6148943") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720934") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-aminobutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-aminobutyric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-2-Aminobutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-aminobutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-2-aminobutyric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminobutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "D-2-Aminobuttersaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminobutyrate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Aminobutyric acid") AnnotationAssertion(Annotation( "PDBeChem") "alpha-aminobutyric acid") AnnotationAssertion( "CHEBI:28797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alpha-aminobutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavonols) AnnotationAssertion( "Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C15HO3R9") AnnotationAssertion( "229.16660") AnnotationAssertion( "228.99257") AnnotationAssertion( "Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*]") AnnotationAssertion( "CHEBI:13639") AnnotationAssertion( "CHEBI:24052") AnnotationAssertion( "CHEBI:71969") AnnotationAssertion( "MetaCyc:Flavonols") AnnotationAssertion( "Wikipedia:Flavonol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxyflavones") AnnotationAssertion(Annotation( "UniProt") "a flavonol") AnnotationAssertion( "CHEBI:28802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonols") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecane) AnnotationAssertion( "A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger).") AnnotationAssertion( "0") AnnotationAssertion( "C12H26") AnnotationAssertion( "InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3") AnnotationAssertion( "SNRUBQQJIBEYMU-UHFFFAOYSA-N") AnnotationAssertion( "170.33484") AnnotationAssertion( "170.20345") AnnotationAssertion( "CCCCCCCCCCCC") AnnotationAssertion( "CHEBI:25464") AnnotationAssertion( "CHEBI:41713") AnnotationAssertion( "CHEBI:4675") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1697175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-40-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-40-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-40-3") AnnotationAssertion( "DrugBank:DB02771") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:201408") AnnotationAssertion( "HMDB:HMDB0031444") AnnotationAssertion( "KEGG:C08374") AnnotationAssertion( "KNApSAcK:C00001248") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000004") AnnotationAssertion( "MetaCyc:CPD-9290") AnnotationAssertion( "PDBeChem:D12") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24493301") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1697175") AnnotationAssertion( "Wikipedia:Dodecane") AnnotationAssertion(Annotation( "PDBeChem") "DODECANE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dodecane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecane") AnnotationAssertion(Annotation( "UniProt") "dodecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Bihexyl") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]10-CH3") AnnotationAssertion(Annotation( "HMDB") "Dihexyl") AnnotationAssertion(Annotation( "ChEBI") "Dodekan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Dodecane") AnnotationAssertion( "CHEBI:28817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naringin) AnnotationAssertion( "A disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C27H32O14") AnnotationAssertion( "InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1") AnnotationAssertion( "DFPMSGMNTNDNHN-ZPHOTFPESA-N") AnnotationAssertion( "580.53460") AnnotationAssertion( "580.17921") AnnotationAssertion( "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:25486") AnnotationAssertion( "CHEBI:545774") AnnotationAssertion( "CHEBI:566122") AnnotationAssertion( "CHEBI:7485") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10236-47-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10236-47-2") AnnotationAssertion( "HMDB:HMDB0002927") AnnotationAssertion( "KEGG:C09789") AnnotationAssertion( "KNApSAcK:C00000983") AnnotationAssertion( "LINCS:LSM-2038") AnnotationAssertion( "MetaCyc:NARINGIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21636685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22847135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22965302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22985397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23111634") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:102012") AnnotationAssertion( "Wikipedia:Naringin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naringin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]") AnnotationAssertion(Annotation( "ChEBI") "Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naringenin 7-O-neohesperidoside") AnnotationAssertion(Annotation( "ChemIDplus") "Naringoside") AnnotationAssertion( "CHEBI:28819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naringin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperine) AnnotationAssertion( "A N-acylpiperidine that is piperidine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant Piper nigrum.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO3") AnnotationAssertion( "InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+") AnnotationAssertion( "MXXWOMGUGJBKIW-YPCIICBESA-N") AnnotationAssertion( "285.33770") AnnotationAssertion( "285.13649") AnnotationAssertion( "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1") AnnotationAssertion( "CHEBI:12539") AnnotationAssertion( "CHEBI:21491") AnnotationAssertion( "CHEBI:7348") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:90741") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-62-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-62-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:94-62-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:341351") AnnotationAssertion( "HMDB:HMDB0029377") AnnotationAssertion( "KEGG:C03882") AnnotationAssertion( "KNApSAcK:C00002065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10575373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15531295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18639606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19110999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24272201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25645812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8347144") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:90741") AnnotationAssertion( "Wikipedia:Piperine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]piperidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperine") AnnotationAssertion(Annotation( "UniProt") "piperine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E,E)-1-piperoylpiperidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Piperoyl-piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-2,4-pentadienoyl]piperidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-piperoylpiperidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-[(E,E)-Piperoyl]piperidine") AnnotationAssertion( "CHEBI:28821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (stigmasterol) AnnotationAssertion( "A 3beta-sterol that consists of 3beta-hydroxystigmastane having double bonds at the 5,6- and 22,23-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C29H48O") AnnotationAssertion( "InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1") AnnotationAssertion( "HCXVJBMSMIARIN-PHZDYDNGSA-N") AnnotationAssertion( "412.69082") AnnotationAssertion( "412.37052") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\\C=C\\[C@@H](CC)C(C)C") AnnotationAssertion( "CHEBI:26774") AnnotationAssertion( "CHEBI:8195") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2568182") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-48-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-48-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-48-7") AnnotationAssertion( "HMDB:HMDB0000937") AnnotationAssertion( "KEGG:C05442") AnnotationAssertion( "KNApSAcK:C00003674") AnnotationAssertion( "KNApSAcK:C00023774") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01040123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13318319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13547565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2568182") AnnotationAssertion( "Wikipedia:Stigmasterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(22E)-stigmasta-5,22-dien-3beta-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Stigmasterol") AnnotationAssertion(Annotation( "UniProt") "stigmasterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(3beta,22E)-stigmasta-5,22-dien-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5,22-Cholestadien-24-ethyl-3beta-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-stigmasterol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phytosterol") AnnotationAssertion(Annotation( "HMDB") "poriferasterol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "stigmasta-5,22-dien-3beta-ol") AnnotationAssertion( "CHEBI:28824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stigmasterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminophenol) AnnotationAssertion( "A substituted aniline carrying a hydroxy substituent. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NO") AnnotationAssertion( "109.126") AnnotationAssertion( "109.05276") AnnotationAssertion( "CHEBI:22521") AnnotationAssertion( "CHEBI:2658") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27598-85-2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aminophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminobenzenol") AnnotationAssertion(Annotation( "ChEBI") "hydroxyaniline") AnnotationAssertion( "CHEBI:28829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminophenol") SubClassOf( ) SubClassOf( ) # Class: (chlorambucil) AnnotationAssertion( "A monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19Cl2NO2") AnnotationAssertion( "InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)") AnnotationAssertion( "JCKYGMPEJWAADB-UHFFFAOYSA-N") AnnotationAssertion( "304.21160") AnnotationAssertion( "303.07928") AnnotationAssertion( "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl") AnnotationAssertion( "CHEBI:25817") AnnotationAssertion( "CHEBI:3601") AnnotationAssertion( "CHEBI:48770") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:999011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:305-03-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:305-03-3") AnnotationAssertion( "DrugBank:DB00291") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:588") AnnotationAssertion( "KEGG:D00266") AnnotationAssertion( "LINCS:LSM-2645") AnnotationAssertion( "PDBeChem:CBL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22025197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22978684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23233721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23295789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23521128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23665800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23667729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23683018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23725434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23822827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24098639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24147900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24223689") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:999011") AnnotationAssertion( "Wikipedia:Chlorambucil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "CHLORAMBUCIL") AnnotationAssertion(Annotation( "KEGG_DRUG") "Chlorambucil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ambochlorin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Leukeran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "chloraminophen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "phenylbutyric acid nitrogen mustard") AnnotationAssertion( "CHEBI:28830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorambucil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propan-1-ol) AnnotationAssertion( "The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O") AnnotationAssertion( "InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3") AnnotationAssertion( "BDERNNFJNOPAEC-UHFFFAOYSA-N") AnnotationAssertion( "60.09500") AnnotationAssertion( "60.05751") AnnotationAssertion( "CCCO") AnnotationAssertion( "CHEBI:26278") AnnotationAssertion( "CHEBI:44960") AnnotationAssertion( "CHEBI:8472") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1098242") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-23-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71-23-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-23-8") AnnotationAssertion( "DrugBank:DB03175") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4332") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25616") AnnotationAssertion( "HMDB:HMDB0000820") AnnotationAssertion( "KEGG:C05979") AnnotationAssertion( "PDBeChem:POL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21741120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22565543") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098242") AnnotationAssertion( "Wikipedia:Propan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propan-1-ol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hydroxypropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Propanol") AnnotationAssertion(Annotation( "UniProt") "1-propanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylcarbinol") AnnotationAssertion(Annotation( "PDBeChem") "N-PROPANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Optal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Osmosol extra") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propane-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "UN 1274") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl carbinol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Propanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Propyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "n-Propylalkohol") AnnotationAssertion(Annotation( "ChemIDplus") "n-propan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "propanol-1") AnnotationAssertion( "CHEBI:28831") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deoxycholic acid) AnnotationAssertion( "A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1") AnnotationAssertion( "KXGVEGMKQFWNSR-LLQZFEROSA-N") AnnotationAssertion( "392.57200") AnnotationAssertion( "392.29266") AnnotationAssertion( "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2") AnnotationAssertion( "CHEBI:1687") AnnotationAssertion( "CHEBI:23616") AnnotationAssertion( "CHEBI:42317") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3219882") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-44-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-44-3") AnnotationAssertion( "DrugBank:DB03619") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4988") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:670078") AnnotationAssertion( "KEGG:C04483") AnnotationAssertion( "KNApSAcK:C00030117") AnnotationAssertion( "LINCS:LSM-5529") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010040") AnnotationAssertion( "PDBeChem:DXC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deoxycholic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha,12alpha-Dihydroxy-5beta-cholanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7alpha-deoxycholic acid") AnnotationAssertion(Annotation( "ChEBI") "Desoxycholsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "desoxycholic acid") AnnotationAssertion( "CHEBI:28834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deoxycholic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octanoic acid) AnnotationAssertion( "A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H16O2") AnnotationAssertion( "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)") AnnotationAssertion( "WWZKQHOCKIZLMA-UHFFFAOYSA-N") AnnotationAssertion( "144.21140") AnnotationAssertion( "144.11503") AnnotationAssertion( "CCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:25648") AnnotationAssertion( "CHEBI:3373") AnnotationAssertion( "CHEBI:44501") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1747180") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-07-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:124-07-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-07-2") AnnotationAssertion( "DrugBank:DB04519") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3998") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142966") AnnotationAssertion( "HMDB:HMDB0000482") AnnotationAssertion( "KEGG:C06423") AnnotationAssertion( "KEGG:D05220") AnnotationAssertion( "KNApSAcK:C00001231") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010008") AnnotationAssertion( "MetaCyc:CPD-195") AnnotationAssertion( "PDBeChem:OCA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16162522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16872526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19096058") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1747180") AnnotationAssertion( "Wikipedia:Caprylic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-heptanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "8:0") AnnotationAssertion(Annotation( "ChemIDplus") "Acide octanoique") AnnotationAssertion(Annotation( "ChemIDplus") "Acido octanoico") AnnotationAssertion(Annotation( "ChemIDplus") "Acidum octanocium") AnnotationAssertion(Annotation( "ChEBI") "C8:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]6-COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Caprylic acid") AnnotationAssertion(Annotation( "ChEBI") "Kaprylsaeure") AnnotationAssertion(Annotation( "PDBeChem") "OCTANOIC ACID (CAPRYLIC ACID)") AnnotationAssertion(Annotation( "ChEBI") "Octansaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octylic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide octanoique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido octanoico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum octanoicum") AnnotationAssertion(Annotation( "ChemIDplus") "n-caprylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-octoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-octylic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "octanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "octoic acid") AnnotationAssertion( "CHEBI:28837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lutein) AnnotationAssertion( "0") AnnotationAssertion( "C40H56O2") AnnotationAssertion( "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1") AnnotationAssertion( "KBPHJBAIARWVSC-RGZFRNHPSA-N") AnnotationAssertion( "568.87144") AnnotationAssertion( "568.42803") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C") AnnotationAssertion( "CHEBI:27324") AnnotationAssertion( "CHEBI:43817") AnnotationAssertion( "CHEBI:6576") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2068550") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-40-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-40-2") AnnotationAssertion( "DrugBank:DB00137") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4145") AnnotationAssertion( "HMDB:HMDB0003233") AnnotationAssertion( "KEGG:C08601") AnnotationAssertion( "KNApSAcK:C00003776") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070274") AnnotationAssertion( "MetaCyc:CPD1F-119") AnnotationAssertion( "PDBeChem:LUT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10714278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14670087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24451312") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2068550") AnnotationAssertion( "Wikipedia:Lutein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lutein") AnnotationAssertion(Annotation( "UniProt") "lutein") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL") AnnotationAssertion(Annotation( "ChemIDplus") "Bo-Xan") AnnotationAssertion(Annotation( "ChEBI") "E 161b") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthophyll") AnnotationAssertion( "CHEBI:28838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lutein") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecanoic acid) AnnotationAssertion( "A C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics.") AnnotationAssertion( "0") AnnotationAssertion( "C18H36O2") AnnotationAssertion( "InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)") AnnotationAssertion( "QIQXTHQIDYTFRH-UHFFFAOYSA-N") AnnotationAssertion( "284.478") AnnotationAssertion( "284.27153") AnnotationAssertion( "C(CCCCCCCCCC)CCCCCCC(=O)O") AnnotationAssertion( "CHEBI:25631") AnnotationAssertion( "CHEBI:45710") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:608585") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-11-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-11-4") AnnotationAssertion( "DrugBank:DB03193") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4611") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:11738") AnnotationAssertion( "HMDB:HMDB0000827") AnnotationAssertion( "KEGG:C01530") AnnotationAssertion( "KEGG:D00119") AnnotationAssertion( "KNApSAcK:C00001238") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010018") AnnotationAssertion( "MetaCyc:STEARIC_ACID") AnnotationAssertion( "PDBeChem:STE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11425337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16448636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18982377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19468063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19838949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26884207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7763343") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:608585") AnnotationAssertion( "Wikipedia:Stearic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octadecanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "18:0") AnnotationAssertion(Annotation( "ChemIDplus") "C18:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]16-COOH") AnnotationAssertion(Annotation( "ChemIDplus") "Octadecansaeure") AnnotationAssertion(Annotation( "ChEBI") "Oktadekansaeure") AnnotationAssertion(Annotation( "PDBeChem") "STEARIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "Stearinsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide octadecanoique") AnnotationAssertion(Annotation( "ChEBI") "acide stearique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octadecanoic acid") AnnotationAssertion(Annotation( "ChEBI") "octadecoic acid") AnnotationAssertion(Annotation( "ChEBI") "stearic acid") AnnotationAssertion( "CHEBI:28842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5alpha-androstane) AnnotationAssertion( "The 5alpha-stereoisomer of androstane.") AnnotationAssertion( "0") AnnotationAssertion( "C19H32") AnnotationAssertion( "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1") AnnotationAssertion( "QZLYKIGBANMMBK-UGCZWRCOSA-N") AnnotationAssertion( "260.45738") AnnotationAssertion( "260.25040") AnnotationAssertion( "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)CCC[C@@]3([H])[C@]1([H])CC2") AnnotationAssertion( "CHEBI:20638") AnnotationAssertion( "CHEBI:2712") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2043119") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:438-22-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:438-22-2") AnnotationAssertion( "KEGG:C01554") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13749674") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5alpha-Androstane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5alpha-androstane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Androstane") AnnotationAssertion( "CHEBI:28859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5alpha-androstane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavanones) AnnotationAssertion( "Members of the class of flavans with a 3,4-dihydro-2-aryl-2H-1-benzopyran-4-one skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C15H2O2R10") AnnotationAssertion( "214.176") AnnotationAssertion( "214.00548") AnnotationAssertion( "O1C2=C(C(C(C1C3=C(C(=C(C(=C3*)*)*)*)*)*)=O)C(=C(C(=C2*)*)*)*") AnnotationAssertion( "CHEBI:13636") AnnotationAssertion( "CHEBI:24038") AnnotationAssertion( "CHEBI:24054") AnnotationAssertion( "MetaCyc:FLAVANONES") AnnotationAssertion( "Wikipedia:Flavanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroflavones") AnnotationAssertion(Annotation( "UniProt") "a flavanone") AnnotationAssertion( "CHEBI:28863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavanones") SubClassOf( ) SubClassOf( ) # Class: (tobramycin) AnnotationAssertion( "A amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37N5O9") AnnotationAssertion( "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "NLVFBUXFDBBNBW-PBSUHMDJSA-N") AnnotationAssertion( "467.51450") AnnotationAssertion( "467.25913") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O") AnnotationAssertion( "CHEBI:19849") AnnotationAssertion( "CHEBI:45933") AnnotationAssertion( "CHEBI:9610") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32986-56-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:32986-56-4") AnnotationAssertion( "DrugBank:DB00684") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2684") AnnotationAssertion( "KEGG:C00397") AnnotationAssertion( "KEGG:D00063") AnnotationAssertion( "LINCS:LSM-6534") AnnotationAssertion( "PDBeChem:TOY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11000679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11072877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11459219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11478352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14961139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15813341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16205136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16239129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16478137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16650821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17150225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18331849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19072156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19220547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19340717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19465435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20000576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20884302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20938669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21275493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21343445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21357290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21396748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21414310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21429824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21438171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21530479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21592592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21726492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21756818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21796931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21815282") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1357507") AnnotationAssertion( "Wikipedia:Tobramycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4,6-diamino-3-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tobramycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3'-Deoxykanamycin B") AnnotationAssertion(Annotation( "ChemIDplus") "Nebramycin 6") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nebramycin factir 6") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,6-trideoxy-alpha-D-ribohexopyranosyl-(1-4))-2-deoxy-D-streptamine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Tobracin (TN)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Tobrex (TN)") AnnotationAssertion( "CHEBI:28864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tobramycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid anion) AnnotationAssertion( "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.00950") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "CHEBI:13634") AnnotationAssertion( "CHEBI:24022") AnnotationAssertion( "CHEBI:4985") AnnotationAssertion( "KEGG:C02403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18628202") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fatty acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkanate") AnnotationAssertion(Annotation( "ChEBI") "Fettsaeureanion") AnnotationAssertion(Annotation( "ChEBI") "Fettsaeureanionen") AnnotationAssertion(Annotation( "UniProt") "a fatty acid") AnnotationAssertion(Annotation( "ChEBI") "acido graso anionico") AnnotationAssertion(Annotation( "ChEBI") "acidos grasos anionicos") AnnotationAssertion(Annotation( "ChEBI") "anion de l'acide gras") AnnotationAssertion(Annotation( "ChEBI") "fatty acid anions") AnnotationAssertion( "CHEBI:28868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylinositol) AnnotationAssertion( "Any glycerophosphoinositol having one phosphatidyl group esterified to one of the hydroxy groups of inositol.") AnnotationAssertion( "CHEBI:18877") AnnotationAssertion( "CHEBI:494") AnnotationAssertion( "DrugBank:DB02144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15634688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15967713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17417879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18189424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19456874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23015060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23118092") AnnotationAssertion( "Wikipedia:Phosphatidylinositol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PI") AnnotationAssertion(Annotation( "ChEBI") "PtdIns") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositols") AnnotationAssertion( "CHEBI:28874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylinositol") SubClassOf( ) # Class: (tetradecanoic acid) AnnotationAssertion( "A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.") AnnotationAssertion( "0") AnnotationAssertion( "C14H28O2") AnnotationAssertion( "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)") AnnotationAssertion( "TUNFSRHWOTWDNC-UHFFFAOYSA-N") AnnotationAssertion( "228.37090") AnnotationAssertion( "228.20893") AnnotationAssertion( "CCCCCCCCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:26897") AnnotationAssertion( "CHEBI:278516") AnnotationAssertion( "CHEBI:44232") AnnotationAssertion( "CHEBI:7056") AnnotationAssertion( "CHEBI:73168") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:508624") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:544-63-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:544-63-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:544-63-8") AnnotationAssertion( "DrugBank:DB08231") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:242115") AnnotationAssertion( "HMDB:HMDB0000806") AnnotationAssertion( "KEGG:C06424") AnnotationAssertion( "KNApSAcK:C00001228") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010014") AnnotationAssertion( "MetaCyc:CPD-7836") AnnotationAssertion( "PDBeChem:MYR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13129458") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15149689") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16509590") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16554156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19154695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19761868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19786012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19902021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19955401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20634506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20920594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21955528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27206979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28600633") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6802973") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:508624") AnnotationAssertion( "Wikipedia:Myristic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetradecanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "myristic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-tetradecanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "14") AnnotationAssertion(Annotation( "ChEBI") "14:0") AnnotationAssertion(Annotation( "ChEBI") "14:00") AnnotationAssertion(Annotation( "ChEBI") "C14") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]12-COOH") AnnotationAssertion(Annotation( "PDBeChem") "MYRISTIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Myristic acid") AnnotationAssertion(Annotation( "ChEBI") "Myristinsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide tetradecanoique") AnnotationAssertion(Annotation( "ChemIDplus") "n-Tetradecan-1-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-Tetradecoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tetradecanoic acid") AnnotationAssertion(Annotation( "ChEBI") "tetradecoic acid") AnnotationAssertion( "CHEBI:28875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (melphalan) AnnotationAssertion( "A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C13H18Cl2N2O2") AnnotationAssertion( "InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1") AnnotationAssertion( "SGDBTWWWUNNDEQ-LBPRGKRZSA-N") AnnotationAssertion( "305.20000") AnnotationAssertion( "304.07453") AnnotationAssertion( "N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O") AnnotationAssertion( "CHEBI:25815") AnnotationAssertion( "CHEBI:6742") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148-82-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:148-82-3") AnnotationAssertion( "DrugBank:DB01042") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1678") AnnotationAssertion( "KEGG:D00369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10820424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10937717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11680815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11914777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18481314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:445303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7494795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7605343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8552138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8951232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9218926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9250538") AnnotationAssertion( "Patent:US108552") AnnotationAssertion( "Patent:US275057") AnnotationAssertion( "Patent:US3032584") AnnotationAssertion( "Patent:US3032585") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2816456") AnnotationAssertion( "Wikipedia:Melphalan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(2-chloroethyl)amino]-L-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-(Bis(2-chloroethyl)amino)phenyl)-L-alanine") AnnotationAssertion(Annotation( "ChemIDplus") "3-p-(Di(2-chloroethyl)amino)-phenyl-L-alanine") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Bis(2-chloroethyl)amino)-L-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-3-(p-(Bis(2-chloroethyl)amino)phenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-PAM") AnnotationAssertion(Annotation( "ChemIDplus") "L-Phenylalanine mustard") AnnotationAssertion(Annotation( "ChemIDplus") "L-Sarcolysine") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylalanine mustard") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylalanine nitrogen mustard") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "melfalano") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "melphalan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "melphalanum") AnnotationAssertion(Annotation( "ChemIDplus") "p-Bis(beta-chloroethyl)aminophenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "p-Di-(2-chloroethyl)amino-L-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "p-L-Sarcolysin") AnnotationAssertion(Annotation( "ChEBI") "p-N,N-bis(2-chloroethyl)amino-L-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "p-N-Bis(2-chloroethyl)amino-L-phenylalanine") AnnotationAssertion( "CHEBI:28876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melphalan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecan-1-ol) AnnotationAssertion( "A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops.") AnnotationAssertion( "0") AnnotationAssertion( "C12H26O") AnnotationAssertion( "InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3") AnnotationAssertion( "LQZZUXJYWNFBMV-UHFFFAOYSA-N") AnnotationAssertion( "186.33420") AnnotationAssertion( "186.19837") AnnotationAssertion( "CCCCCCCCCCCCO") AnnotationAssertion( "CHEBI:19040") AnnotationAssertion( "CHEBI:23861") AnnotationAssertion( "CHEBI:39605") AnnotationAssertion( "CHEBI:4678") AnnotationAssertion( "BPDB:1379") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-53-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-53-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-53-8") AnnotationAssertion( "DrugBank:DB06894") AnnotationAssertion( "HMDB:HMDB0011626") AnnotationAssertion( "KEGG:C02277") AnnotationAssertion( "KNApSAcK:C00030152") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000001") AnnotationAssertion( "MetaCyc:CPD-7867") AnnotationAssertion( "PDBeChem:1DO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15867966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21485271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23540203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29180361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30511874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31942998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32418321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33123751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33185090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33260827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34778795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7812439") AnnotationAssertion( "PPDB:1379") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1738860") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0564") AnnotationAssertion( "Wikipedia:Dodecanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecan-1-ol") AnnotationAssertion(Annotation( "UniProt") "dodecan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-dodecanol") AnnotationAssertion(Annotation( "HMDB") "1-dodecyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxydodecane") AnnotationAssertion(Annotation( "LIPID_MAPS") "dodecanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "dodecyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "dodecylalcohol") AnnotationAssertion(Annotation( "HMDB") "lauric alcohol") AnnotationAssertion(Annotation( "HMDB") "laurinic alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "lauroyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "lauryl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "n-dodecan-1-ol") AnnotationAssertion(Annotation( "HMDB") "n-dodecanol") AnnotationAssertion(Annotation( "HMDB") "n-dodecyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-lauryl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "undecyl carbinol") AnnotationAssertion( "CHEBI:28878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-phenylacetamide) AnnotationAssertion( "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO") AnnotationAssertion( "InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)") AnnotationAssertion( "FZERHIULMFGESH-UHFFFAOYSA-N") AnnotationAssertion( "135.16320") AnnotationAssertion( "135.06841") AnnotationAssertion( "CC(=O)Nc1ccccc1") AnnotationAssertion( "CHEBI:22164") AnnotationAssertion( "CHEBI:7331") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:606468") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103-84-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-84-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:103-84-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:54") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82833") AnnotationAssertion( "KEGG:C07565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23862058") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606468") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0657") AnnotationAssertion( "Wikipedia:N-Phenylacetamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Phenylacetamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-phenylacetamide") AnnotationAssertion(Annotation( "UniProt") "N-phenylacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetanilid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetanilide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acetylarylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-acetylaminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "acetamidobenzene") AnnotationAssertion(Annotation( "ChEBI") "acetanil") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid anilide") AnnotationAssertion( "CHEBI:28884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-phenylacetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butan-1-ol) AnnotationAssertion( "A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O") AnnotationAssertion( "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3") AnnotationAssertion( "LRHPLDYGYMQRHN-UHFFFAOYSA-N") AnnotationAssertion( "74.12160") AnnotationAssertion( "74.07316") AnnotationAssertion( "CCCCO") AnnotationAssertion( "CHEBI:22936") AnnotationAssertion( "CHEBI:39632") AnnotationAssertion( "CHEBI:612") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969148") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-36-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-36-3") AnnotationAssertion( "DrugBank:DB02145") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25753") AnnotationAssertion( "HMDB:HMDB0004327") AnnotationAssertion( "KEGG:C06142") AnnotationAssertion( "KEGG:D03200") AnnotationAssertion( "MetaCyc:BUTANOL") AnnotationAssertion( "PDBeChem:1BO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23980702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7096503") AnnotationAssertion( "PPDB:1309") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969148") AnnotationAssertion( "Wikipedia:N-Butanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butan-1-ol") AnnotationAssertion(Annotation( "UniProt") "butan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1-BUTANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Butanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-butyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-hydroxybutane") AnnotationAssertion(Annotation( "IUPAC") "BuOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Butanol") AnnotationAssertion(Annotation( "ChEBI") "n-Butylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-butan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "n-butyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "propyl carbinol") AnnotationAssertion( "CHEBI:28885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethyl ether) AnnotationAssertion( "An ether in which the oxygen atom is connected to two methyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C2H6O") AnnotationAssertion( "InChI=1S/C2H6O/c1-3-2/h1-2H3") AnnotationAssertion( "LCGLNKUTAGEVQW-UHFFFAOYSA-N") AnnotationAssertion( "46.06844") AnnotationAssertion( "46.04186") AnnotationAssertion( "COC") AnnotationAssertion( "CHEBI:23799") AnnotationAssertion( "CHEBI:6844") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-10-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115-10-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-10-6") AnnotationAssertion( "KEGG:C11144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16348771") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730743") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0147") AnnotationAssertion( "Wikipedia:Dimethyl_ether") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethyl ether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methoxymethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(CH3)2O") AnnotationAssertion(Annotation( "IUPAC") "CH3-O-CH3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DME") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methoxymethane") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyl oxide") AnnotationAssertion(Annotation( "ChemIDplus") "methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "oxybismethane") AnnotationAssertion( "CHEBI:28887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethyl ether") SubClassOf( ) # Class: (busulfan) AnnotationAssertion( "A methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6S2") AnnotationAssertion( "InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3") AnnotationAssertion( "COVZYZSDYWQREU-UHFFFAOYSA-N") AnnotationAssertion( "246.30200") AnnotationAssertion( "246.02318") AnnotationAssertion( "CS(=O)(=O)OCCCCOS(C)(=O)=O") AnnotationAssertion( "CHEBI:18936") AnnotationAssertion( "CHEBI:3225") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1791786") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-98-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:55-98-1") AnnotationAssertion( "DrugBank:DB01008") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:438") AnnotationAssertion( "KEGG:C06862") AnnotationAssertion( "KEGG:D00248") AnnotationAssertion( "LINCS:LSM-5388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10523796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19361744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19611402") AnnotationAssertion( "Patent:US2917432") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1791786") AnnotationAssertion( "Wikipedia:Busulfan") AnnotationAssertion(Annotation( "KEGG_DRUG") "Busulfan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butane-1,4-diyl dimethanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Bis(methanesulfonoxy)butane") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Butanediol dimethanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Dimesyloxybutane") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Dimethanesulfonoxybutane") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bisulfex") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Leucosulfan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Mablin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Mielucin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Misulban") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Mitostan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Myeloleukon") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Myleran") AnnotationAssertion(Annotation( "ChemIDplus") "Tetramethylene bis(methanesulfonate)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "busulfan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "busulfano") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "busulfanum") AnnotationAssertion( "CHEBI:28901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "busulfan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosfomycin) AnnotationAssertion( "A phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7O4P") AnnotationAssertion( "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1") AnnotationAssertion( "YMDXZJFXQJVXBF-STHAYSLISA-N") AnnotationAssertion( "138.05900") AnnotationAssertion( "138.00820") AnnotationAssertion( "C[C@@H]1O[C@@H]1P(O)(O)=O") AnnotationAssertion( "CHEBI:24100") AnnotationAssertion( "CHEBI:42503") AnnotationAssertion( "CHEBI:8159") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23155-02-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23155-02-4") AnnotationAssertion( "DrugBank:DB00828") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1243") AnnotationAssertion( "KEGG:C06454") AnnotationAssertion( "KEGG:D04253") AnnotationAssertion( "KNApSAcK:C00000789") AnnotationAssertion( "MetaCyc:CPD0-1113") AnnotationAssertion( "PDBeChem:FCN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:105327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17124631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19308743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2660079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:288976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3464490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3900889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:488578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:614140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6348659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6796449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7030849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7224844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:740308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9309262") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1680831") AnnotationAssertion(Annotation( "PDBeChem") "FOSFOMYCIN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid") AnnotationAssertion(Annotation( "MetaCyc") "(1R,2S)-epoxypropylphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(2R-cis)-(3-Methyloxiranyl)phosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "1R-cis-(1,2-epoxypropyl)phosphonic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "FCM") AnnotationAssertion(Annotation( "MetaCyc") "L-cis-1,2-epoxypropylphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonomycin") AnnotationAssertion(Annotation( "MetaCyc") "cis-(1R,2S)-epoxypropylphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosfomicina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fosfomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosfomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosfomycinum") AnnotationAssertion(Annotation( "MetaCyc") "phosphonemycin") AnnotationAssertion( "CHEBI:28915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosfomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-adrenaline) AnnotationAssertion( "The R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO3") AnnotationAssertion( "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1") AnnotationAssertion( "UCTWMZQNUQWSLP-VIFPVBQESA-N") AnnotationAssertion( "183.20440") AnnotationAssertion( "183.08954") AnnotationAssertion( "CNC[C@H](O)c1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:1942") AnnotationAssertion( "CHEBI:23928") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2368277") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-43-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-43-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-43-4") AnnotationAssertion( "DrugBank:DB00668") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1028") AnnotationAssertion( "HMDB:HMDB0000068") AnnotationAssertion( "KEGG:C00788") AnnotationAssertion( "KEGG:D00095") AnnotationAssertion( "KNApSAcK:C00029643") AnnotationAssertion( "MetaCyc:L-EPINEPHRINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18325983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21963816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22115931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22405854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22429969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22569014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22623754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22826982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22895980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22898765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22940899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23066296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23130169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23164182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23185846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2368277") AnnotationAssertion( "Wikipedia:Epinephrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(R)-epinephrine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol") AnnotationAssertion(Annotation( "IUPHAR") "(-)-adrenaline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-(-)-Adnephrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-(-)-Adrenaline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-(-)-Epinephrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-(-)-Epirenamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-adrenaline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Adrenalin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Adrenalin") AnnotationAssertion(Annotation( "ChEBI") "Epinephrin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Epipen") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Epipen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Epipen JR") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Adrenaline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Primatene") AnnotationAssertion(Annotation( "ChEBI") "adrenaline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinefrina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "epinephrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinephrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinephrinum") AnnotationAssertion(Annotation( "IUPHAR") "levoepinephrine") AnnotationAssertion( "CHEBI:28918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-adrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mechlorethamine) AnnotationAssertion( "0") AnnotationAssertion( "C5H11Cl2N") AnnotationAssertion( "InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3") AnnotationAssertion( "HAWPXGHAZFHHAD-UHFFFAOYSA-N") AnnotationAssertion( "156.05298") AnnotationAssertion( "155.02685") AnnotationAssertion( "CN(CCCl)CCCl") AnnotationAssertion( "CHEBI:25557") AnnotationAssertion( "CHEBI:6708") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-75-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-75-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-75-2") AnnotationAssertion( "DrugBank:DB00888") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1647") AnnotationAssertion( "KEGG:C07115") AnnotationAssertion( "KEGG:D07671") AnnotationAssertion( "Wikipedia:Mechlorethamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-N-(2-chloroethyl)-N-methylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mechlorethamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2'-dichloro-N-methyldiethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlormethine") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-bis(2-chloroethyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-bis(beta-chloroethyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta,beta'-dichlorodiethyl-N-methylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(2-chloroethyl)methylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(beta-chloroethyl)methylamine") AnnotationAssertion(Annotation( "ChemIDplus") "chlormethine") AnnotationAssertion(Annotation( "ChemIDplus") "methylbis(2-chloroethyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylbis(beta-chloroethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "nitrogen mustard") AnnotationAssertion( "CHEBI:28925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mechlorethamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vitamin D2) AnnotationAssertion( "A vitamin D supplement and has been isolated from alfalfa.") AnnotationAssertion( "0") AnnotationAssertion( "C28H44O") AnnotationAssertion( "InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1") AnnotationAssertion( "MECHNRXZTMCUDQ-RKHKHRCZSA-N") AnnotationAssertion( "396.659") AnnotationAssertion( "396.33922") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)CCC1=C)[C@H](C)\\C=C\\[C@H](C)C(C)C") AnnotationAssertion( "CHEBI:10007") AnnotationAssertion( "CHEBI:23937") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605848433") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1916682") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-14-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-14-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-14-6") AnnotationAssertion( "Chemspider:4444351") AnnotationAssertion( "DrugBank:DB00153") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2838") AnnotationAssertion( "FooDB:FDB012811") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1310395") AnnotationAssertion( "HMDB:HMDB0000900") AnnotationAssertion( "KEGG:C05441") AnnotationAssertion( "KEGG:D00187") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03010001") AnnotationAssertion( "MetaCyc:VITAMIN_D2") AnnotationAssertion( "PDBeChem:D2V") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6578466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24780068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24854739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31199458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31614966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31987498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32784944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34302325") AnnotationAssertion( "PPDB:107") AnnotationAssertion( "Patent:US1680818") AnnotationAssertion( "Patent:US1871136") AnnotationAssertion( "Patent:US1902785") AnnotationAssertion( "Patent:US2030792") AnnotationAssertion( "Wikipedia:Ergocalciferol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin D2") AnnotationAssertion(Annotation( "UniProt") "vitamin D2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-vitamin D2") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol") AnnotationAssertion(Annotation( "LIPID_MAPS") "(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol") AnnotationAssertion(Annotation( "JCBN") "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Buco-D") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Decaps") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dee-Ron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Deltalin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diactol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Doral") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Drisdol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ertron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Geltabs") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ostelin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radiostol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radsterin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rodine C") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rodinec") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sterogyl") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vio-D") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Viosterol") AnnotationAssertion(Annotation( "ChEBI") "Vitamina D2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vitavel-D") AnnotationAssertion(Annotation( "ChemIDplus") "activated ergosterol") AnnotationAssertion(Annotation( "ChemIDplus") "calciferol") AnnotationAssertion(Annotation( "JCBN") "ercalciol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ergocalciferol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ergocalciferolum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "oleovitamin D2") AnnotationAssertion( "CHEBI:28934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin D2") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium) AnnotationAssertion( "An onium cation obtained by protonation of ammonia.") AnnotationAssertion( "+1") AnnotationAssertion( "H4N") AnnotationAssertion( "InChI=1S/H3N/h1H3/p+1") AnnotationAssertion( "QGZKDVFQNNGYKY-UHFFFAOYSA-O") AnnotationAssertion( "18.03850") AnnotationAssertion( "18.03383") AnnotationAssertion( "[H][N+]([H])([H])[H]") AnnotationAssertion( "CHEBI:22534") AnnotationAssertion( "CHEBI:49783") AnnotationAssertion( "CHEBI:7435") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14798-03-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14798-03-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:84") AnnotationAssertion( "KEGG:C01342") AnnotationAssertion( "MetaCyc:AMMONIUM") AnnotationAssertion( "MolBase:929") AnnotationAssertion( "PDBeChem:NH4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11319011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11341317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12096804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14512268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14879753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16345391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16903292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17392693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18515490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19199063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19596600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19682559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19716251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21993530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22265469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22524020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22562341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22631217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16093784") AnnotationAssertion( "Wikipedia:Ammonium") AnnotationAssertion(Annotation( "ChEBI") "ammonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azanium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium(1+)") AnnotationAssertion(Annotation( "IUPAC") "NH4(+)") AnnotationAssertion(Annotation( "UniProt") "NH4(+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NH4+") AnnotationAssertion(Annotation( "MolBase") "[NH4](+)") AnnotationAssertion(Annotation( "ChemIDplus") "ammonium cation") AnnotationAssertion(Annotation( "PDBeChem") "ammonium ion") AnnotationAssertion( "CHEBI:28938") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calciol) AnnotationAssertion( "A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone.") AnnotationAssertion( "0") AnnotationAssertion( "C27H44O") AnnotationAssertion( "InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1") AnnotationAssertion( "QYSXJUFSXHHAJI-YRZJJWOYSA-N") AnnotationAssertion( "384.63766") AnnotationAssertion( "384.33922") AnnotationAssertion( "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C") AnnotationAssertion( "CHEBI:10008") AnnotationAssertion( "CHEBI:23170") AnnotationAssertion( "CHEBI:46283") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2339331") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-97-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-97-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-97-0") AnnotationAssertion( "DrugBank:DB00169") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2840") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1267613") AnnotationAssertion( "HMDB:HMDB0000876") AnnotationAssertion( "KEGG:C05443") AnnotationAssertion( "KEGG:D00188") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020000") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020001") AnnotationAssertion( "PDBeChem:VD3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10347174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11493580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12174089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12955389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15214747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15876428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16886665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17156784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:184223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19817701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23964472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24304198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2838261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2997282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3494111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6265326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9627702") AnnotationAssertion( "PPDB:160") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2339331") AnnotationAssertion( "Wikipedia:Cholecalciferol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol") AnnotationAssertion(Annotation( "JCBN") "calciol") AnnotationAssertion(Annotation( "UniProt") "calciol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-vitamin D3") AnnotationAssertion(Annotation( "PDBeChem") "(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol") AnnotationAssertion(Annotation( "JCBN") "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "CC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cholecalciferol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Delta-D") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin D3") AnnotationAssertion(Annotation( "LIPID_MAPS") "Vitamin D3") AnnotationAssertion(Annotation( "ChemIDplus") "activated 7-dehydrocholesterol") AnnotationAssertion(Annotation( "ChemIDplus") "colecalciferol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "oleovitamin D3") AnnotationAssertion(Annotation( "ChEBI") "vitamin D3") AnnotationAssertion( "CHEBI:28940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calciol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (theobromine) AnnotationAssertion( "A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8N4O2") AnnotationAssertion( "InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)") AnnotationAssertion( "YAPQBXQYLJRXSA-UHFFFAOYSA-N") AnnotationAssertion( "180.16418") AnnotationAssertion( "180.06473") AnnotationAssertion( "Cn1cnc2n(C)c(=O)[nH]c(=O)c12") AnnotationAssertion( "CHEBI:26939") AnnotationAssertion( "CHEBI:39914") AnnotationAssertion( "CHEBI:9521") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:16464") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-67-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-67-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-67-0") AnnotationAssertion( "DrugBank:DB01412") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2618") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:143367") AnnotationAssertion( "HMDB:HMDB0002825") AnnotationAssertion( "KEGG:C07480") AnnotationAssertion( "KNApSAcK:C00001509") AnnotationAssertion( "LINCS:LSM-5483") AnnotationAssertion( "MetaCyc:3-7-DIMETHYLXANTHINE") AnnotationAssertion( "PDBeChem:37T") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10456233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11600064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16979558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18632476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18964243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19018565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21839757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21871761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22751681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22824731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22866022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23094271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23236361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9468592") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16464") AnnotationAssertion( "Wikipedia:Theobromine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "PDBeChem") "THEOBROMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Theobromine") AnnotationAssertion(Annotation( "ChEBI") "theobromine") AnnotationAssertion(Annotation( "UniProt") "theobromine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,7-Dimethylxanthine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "DrugBank") "3,7-dimethylpurine-2,6-dione") AnnotationAssertion(Annotation( "ChEBI") "3,7-dimethylxanthine") AnnotationAssertion(Annotation( "ChEBI") "Theobromin") AnnotationAssertion( "CHEBI:28946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "theobromine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (astemizole) AnnotationAssertion( "A piperidine compound having a 2-(4-methoxyphenyl)ethyl group at the 1-position and an N-[(4-fluorobenzyl)benzimidazol-2-yl]amino group at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C28H31FN4O") AnnotationAssertion( "InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)") AnnotationAssertion( "GXDALQBWZGODGZ-UHFFFAOYSA-N") AnnotationAssertion( "458.57030") AnnotationAssertion( "458.24819") AnnotationAssertion( "COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4830190") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68844-77-9") AnnotationAssertion(Annotation( "DrugBank") "CAS:68844-77-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68844-77-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68844-77-9") AnnotationAssertion( "DrugBank:DB00637") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:249") AnnotationAssertion( "KEGG:C06832") AnnotationAssertion( "KEGG:D00234") AnnotationAssertion( "LINCS:LSM-5502") AnnotationAssertion( "Patent:EP5318") AnnotationAssertion( "Patent:US4219559") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "Astemison") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "astemizol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "astemizole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "astemizolum") AnnotationAssertion( "CHEBI:2896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "astemizole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino sugar) AnnotationAssertion( "Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups.") AnnotationAssertion( "CHEBI:22481") AnnotationAssertion( "CHEBI:22530") AnnotationAssertion( "CHEBI:2662") AnnotationAssertion( "KEGG:C05383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18424273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9056391") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminosugars") AnnotationAssertion(Annotation( "ChEBI") "amino sugars") AnnotationAssertion(Annotation( "ChEBI") "aminosugar") AnnotationAssertion( "CHEBI:28963") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino sugar") SubClassOf( ) # Class: (dicarboxylic acid dianion) AnnotationAssertion( "A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C2O4R") AnnotationAssertion( "88.019") AnnotationAssertion( "87.97966") AnnotationAssertion( "[O-]C(=O)[*]C([O-])=O") AnnotationAssertion( "CHEBI:13632") AnnotationAssertion( "CHEBI:23688") AnnotationAssertion( "CHEBI:23689") AnnotationAssertion( "CHEBI:38711") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid dianion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylates") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid dianions") AnnotationAssertion( "CHEBI:28965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid dianion") SubClassOf( ) SubClassOf( ) # Class: (chlorophyll) AnnotationAssertion( "A family of magnesium porphyrins, defined by the presence of a fifth ring beyond the four pyrrole-like rings. The rings can have various side chains which usually include a long phytol chain.") AnnotationAssertion( "0") AnnotationAssertion( "C49H58MgN4O5R4") AnnotationAssertion( "807.316") AnnotationAssertion( "806.42576") AnnotationAssertion( "C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\\C)=O)C)[Mg-2]735)[C@H](C(C8=C6C)=O)C(=O)OC)C(=C4*)*)=C(C2*)*") AnnotationAssertion( "CHEBI:13973") AnnotationAssertion( "CHEBI:23161") AnnotationAssertion( "CHEBI:3630") AnnotationAssertion( "CHEBI:3635") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1406-65-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1406-65-1") AnnotationAssertion( "COMe:MOL000012") AnnotationAssertion( "KEGG:C01793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29286160") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorophyll") AnnotationAssertion(Annotation( "JCBN") "chlorophyll") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorophylls") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:28966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorophyll") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N,N-dimethyltryptamine) AnnotationAssertion( "A tryptamine derivative having two N-methyl substituents on the side-chain.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16N2") AnnotationAssertion( "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3") AnnotationAssertion( "DMULVCHRPCFFGV-UHFFFAOYSA-N") AnnotationAssertion( "188.26880") AnnotationAssertion( "188.13135") AnnotationAssertion( "CN(C)CCc1c[nH]c2ccccc12") AnnotationAssertion( "CHEBI:21456") AnnotationAssertion( "CHEBI:7078") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:138259") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-50-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-50-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:61-50-7") AnnotationAssertion( "KEGG:C08302") AnnotationAssertion( "KNApSAcK:C00001407") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1H-indol-3-yl)-N,N-dimethylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N,N-Dimethyltryptamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(3-indolyl)ethyldimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-dimethylaminoethyl)indole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-[2-(dimethylamino)ethyl]indole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DMT") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DMT") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyl-1H-indole-3-ethylamine") AnnotationAssertion( "CHEBI:28969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N-dimethyltryptamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ampicillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3O4S") AnnotationAssertion( "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "AVKUERGKIZMTKX-NJBDSQKTSA-N") AnnotationAssertion( "349.40500") AnnotationAssertion( "349.10963") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:22536") AnnotationAssertion( "CHEBI:2683") AnnotationAssertion( "CHEBI:40648") AnnotationAssertion( "CHEBI:45042") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4300240") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-53-4") AnnotationAssertion( "DrugBank:DB00415") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:198") AnnotationAssertion( "HMDB:HMDB0014559") AnnotationAssertion( "KEGG:C06574") AnnotationAssertion( "KEGG:D00204") AnnotationAssertion( "LINCS:LSM-5761") AnnotationAssertion( "PDB:1H8S") AnnotationAssertion( "PDBeChem:AIC") AnnotationAssertion( "PDBeChem:PN1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12562703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14139119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14455820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15768449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19967069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23568176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23861268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24474427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24666465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6176550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8020088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9433938") AnnotationAssertion( "Patent:GB902703") AnnotationAssertion( "Patent:US2985648") AnnotationAssertion( "Patent:US3157640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4300240") AnnotationAssertion( "VSDB:1849") AnnotationAssertion( "Wikipedia:Ampicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ampicillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "PDBeChem") "(2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "ABPC") AnnotationAssertion(Annotation( "ChEBI") "AMP") AnnotationAssertion(Annotation( "ChEBI") "AP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anhydrous ampicillin") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-ampicillin") AnnotationAssertion(Annotation( "DrugBank") "aminobenzylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ampicilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ampicillin") AnnotationAssertion(Annotation( "DrugBank") "ampicillin acid") AnnotationAssertion(Annotation( "DrugBank") "ampicillin anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ampicilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ampicillinum") AnnotationAssertion( "CHEBI:28971") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ampicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (strychnine) AnnotationAssertion( "A monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22N2O2") AnnotationAssertion( "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1") AnnotationAssertion( "QMGVPVSNSZLJIA-FVWCLLPLSA-N") AnnotationAssertion( "334.41160") AnnotationAssertion( "334.16813") AnnotationAssertion( "[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]") AnnotationAssertion( "CHEBI:26795") AnnotationAssertion( "CHEBI:9293") AnnotationAssertion( "BPDB:2066") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:52979") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-24-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-24-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-24-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2484") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:117894") AnnotationAssertion( "KEGG:C06522") AnnotationAssertion( "KNApSAcK:C00001770") AnnotationAssertion( "KNApSAcK:C00025213") AnnotationAssertion( "PDBeChem:SY9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10471592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10821054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11024105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11157095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11324564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11327524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11453337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11516560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11900860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12611967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12718443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12742643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12757728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14530208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14552874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14575889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15046720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15275654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15302677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15601738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15610168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16075189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16171972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16887371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16950410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17145135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17365101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17449162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17595105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17827655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17900376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18199816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19071748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19194159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19200346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19394327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19445923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19617896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19628662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20534469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20810461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20837125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21042643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21109870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21468359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21506420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21532268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21618309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21666516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21726589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22168233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22417832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23395890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25702781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25877308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25958869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26028680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26173662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26223366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26330182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26416729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26556179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26625339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9918589") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:52979") AnnotationAssertion( "Wikipedia:Strychnine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Strychnine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "strychnidin-10-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Strychnin") AnnotationAssertion( "CHEBI:28973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strychnine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbonic acid) AnnotationAssertion( "0") AnnotationAssertion( "CH2O3") AnnotationAssertion( "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)") AnnotationAssertion( "BVKZGUZCCUSVTD-UHFFFAOYSA-N") AnnotationAssertion( "62.02478") AnnotationAssertion( "62.00039") AnnotationAssertion( "OC(O)=O") AnnotationAssertion( "CHEBI:13351") AnnotationAssertion( "CHEBI:23017") AnnotationAssertion( "CHEBI:23744") AnnotationAssertion( "CHEBI:3401") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-79-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:463-79-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25554") AnnotationAssertion( "KEGG:C01353") AnnotationAssertion( "PDBeChem:CO3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrogen carbonate") AnnotationAssertion(Annotation( "IUPAC") "H2CO3") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "H2CO3") AnnotationAssertion(Annotation( "ChEBI") "Koehlensaeure") AnnotationAssertion(Annotation( "IUPAC") "[CO(OH)2]") AnnotationAssertion( "CHEBI:28976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium atom) AnnotationAssertion( "0") AnnotationAssertion( "Al") AnnotationAssertion( "InChI=1S/Al") AnnotationAssertion( "XAGFODPZIPBFFR-UHFFFAOYSA-N") AnnotationAssertion( "26.98154") AnnotationAssertion( "26.98154") AnnotationAssertion( "[Al]") AnnotationAssertion( "CHEBI:22471") AnnotationAssertion( "CHEBI:2616") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7429-90-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7429-90-5") AnnotationAssertion( "DrugBank:DB01370") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16248") AnnotationAssertion( "KEGG:C06264") AnnotationAssertion( "WebElements:Al") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "13Al") AnnotationAssertion(Annotation( "IUPAC") "Al") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Al") AnnotationAssertion(Annotation( "ChEBI") "Aluminium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aluminium") AnnotationAssertion(Annotation( "ChEBI") "aluminio") AnnotationAssertion(Annotation( "ChEBI") "aluminium") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aluminum") AnnotationAssertion( "CHEBI:28984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium atom") SubClassOf( ) SubClassOf( ) # Class: (cyclohexane) AnnotationAssertion( "An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12") AnnotationAssertion( "InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2") AnnotationAssertion( "XDTMQSROBMDMFD-UHFFFAOYSA-N") AnnotationAssertion( "84.15948") AnnotationAssertion( "84.09390") AnnotationAssertion( "C1CCCCC1") AnnotationAssertion( "CHEBI:23472") AnnotationAssertion( "CHEBI:4009") AnnotationAssertion( "CHEBI:41506") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900225") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-82-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-82-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-82-7") AnnotationAssertion( "DrugBank:DB03561") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1662") AnnotationAssertion( "HMDB:HMDB0029597") AnnotationAssertion( "KEGG:C11249") AnnotationAssertion( "MetaCyc:CPD-8923") AnnotationAssertion( "PDBeChem:CHX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11234809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24334480") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1900225") AnnotationAssertion( "Wikipedia:Cyclohexane") AnnotationAssertion(Annotation( "PDBeChem") "CYCLOHEXANE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclohexane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohexane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclohexan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexahydrobenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexamethylene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexanaphthene") AnnotationAssertion( "CHEBI:29005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftriaxone) AnnotationAssertion( "A third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups.") AnnotationAssertion( "0") AnnotationAssertion( "C18H18N8O7S3") AnnotationAssertion( "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1") AnnotationAssertion( "VAAUVRVFOQPIGI-SPQHTLEESA-N") AnnotationAssertion( "554.58000") AnnotationAssertion( "554.04606") AnnotationAssertion( "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:23059") AnnotationAssertion( "CHEBI:3513") AnnotationAssertion( "CHEBI:446214") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6495519") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73384-59-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73384-59-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:73384-59-5") AnnotationAssertion( "DrugBank:DB01212") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:564") AnnotationAssertion( "HMDB:HMDB0015343") AnnotationAssertion( "KEGG:C06683") AnnotationAssertion( "KEGG:D07659") AnnotationAssertion( "MetaCyc:CPD-12294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11067716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11285492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11432680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11529382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11605716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11642230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11760218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11815759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11856984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11875753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11985490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12146884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12426628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12711894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12797390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12830336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12868545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15091234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15106316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15225244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15499067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15828439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15846537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15880392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15886468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16082406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16118675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16161754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16185184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16602117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16640341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16734965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17129840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17173674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17216959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17226043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17347554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17367972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17592517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18246742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18473104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18484523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18676229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18773080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18977704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19008722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19367098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19423473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19496200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19625514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19649758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:GB2022090") AnnotationAssertion( "Patent:US4327210") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6495519") AnnotationAssertion( "Wikipedia:Ceftriaxone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftriaxona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ceftriaxone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftriaxonum") AnnotationAssertion(Annotation( "ChEBI") "rocephin") AnnotationAssertion( "CHEBI:29007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftriaxone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fusidic acid) AnnotationAssertion( "A steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum.") AnnotationAssertion( "0") AnnotationAssertion( "C31H48O6") AnnotationAssertion( "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1") AnnotationAssertion( "IECPWNUMDGFDKC-MZJAQBGESA-N") AnnotationAssertion( "516.70920") AnnotationAssertion( "516.34509") AnnotationAssertion( "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]1(C)CC[C@@H](O)[C@H]2C") AnnotationAssertion( "CHEBI:24133") AnnotationAssertion( "CHEBI:42742") AnnotationAssertion( "CHEBI:5201") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2197692") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5672885") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6990-06-3") AnnotationAssertion( "DrugBank:DB02703") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1261") AnnotationAssertion( "HMDB:HMDB0015570") AnnotationAssertion( "KEGG:C06694") AnnotationAssertion( "KEGG:D04281") AnnotationAssertion( "KNApSAcK:C00023903") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0106040001") AnnotationAssertion( "MetaCyc:CPD0-1606") AnnotationAssertion( "PDBeChem:FUA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11412963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12937375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13899435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13996455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15843024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17082187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22066960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22100514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22197537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22308410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22645663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22888356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23102978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23114758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23147726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8624493") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2197692") AnnotationAssertion( "VSDB:1776") AnnotationAssertion( "Wikipedia:Fusidic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fusidic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Fucidin acid") AnnotationAssertion(Annotation( "ChemIDplus") "Fusidine") AnnotationAssertion(Annotation( "ChemIDplus") "Ramycin") AnnotationAssertion(Annotation( "ChEBI") "fucidic acid") AnnotationAssertion( "CHEBI:29013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fusidic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arginine) AnnotationAssertion( "An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)") AnnotationAssertion( "ODKSFYDXXFIFQN-UHFFFAOYSA-N") AnnotationAssertion( "174.20112") AnnotationAssertion( "174.11168") AnnotationAssertion( "NC(CCCNC(N)=N)C(O)=O") AnnotationAssertion( "CHEBI:22616") AnnotationAssertion( "CHEBI:2643") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725411") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7200-25-1") AnnotationAssertion( "KEGG:C02385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10848923") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725411") AnnotationAssertion( "Wikipedia:L-Arginine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arginine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arginine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-5-guanidinovaleric acid") AnnotationAssertion(Annotation( "IUPAC") "2-amino-5-(carbamimidamido)pentanoic acid") AnnotationAssertion(Annotation( "JCBN") "2-amino-5-guanidinopentanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Arginin") AnnotationAssertion(Annotation( "IUPAC") "Harg") AnnotationAssertion( "CHEBI:29016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arginine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonanoic acid) AnnotationAssertion( "A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers.") AnnotationAssertion( "0") AnnotationAssertion( "C9H18O2") AnnotationAssertion( "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)") AnnotationAssertion( "FBUKVWPVBMHYJY-UHFFFAOYSA-N") AnnotationAssertion( "158.23800") AnnotationAssertion( "158.13068") AnnotationAssertion( "CCCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:25861") AnnotationAssertion( "CHEBI:7616") AnnotationAssertion( "BPDB:1327") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1752351") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-05-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-05-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-05-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185341") AnnotationAssertion( "KEGG:C01601") AnnotationAssertion( "KNApSAcK:C00030829") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010009") AnnotationAssertion( "MetaCyc:CPD-8505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11413921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16124228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19274268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20673187") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1752351") AnnotationAssertion( "Wikipedia:Nonanoic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nonanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nonanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-nonanoic acid") AnnotationAssertion(Annotation( "ChEBI") "1-octanecarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]7-COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nonanoate") AnnotationAssertion(Annotation( "ChEBI") "Nonansaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pelargonic acid") AnnotationAssertion(Annotation( "ChEBI") "Pelargonsaeure") AnnotationAssertion(Annotation( "ChEBI") "n-nonanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-nonanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nonoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "nonylic acid") AnnotationAssertion(Annotation( "ChEBI") "pelargic acid") AnnotationAssertion(Annotation( "ChEBI") "pelargon") AnnotationAssertion(Annotation( "ChEBI") "pergonic acid") AnnotationAssertion( "CHEBI:29019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neral) AnnotationAssertion( "An enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O") AnnotationAssertion( "InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-") AnnotationAssertion( "WTEVQBCEXWBHNA-YFHOEESVSA-N") AnnotationAssertion( "152.23340") AnnotationAssertion( "152.12012") AnnotationAssertion( "CC(C)=CCC\\C(C)=C/C=O") AnnotationAssertion( "CHEBI:10483") AnnotationAssertion( "CHEBI:25502") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-26-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-26-3") AnnotationAssertion( "HMDB:HMDB0035092") AnnotationAssertion( "KEGG:C09847") AnnotationAssertion( "KNApSAcK:C00003036") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102010006") AnnotationAssertion( "MetaCyc:CPD-9762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15931590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21809949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23938144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24066512") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721872") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-3,7-dimethylocta-2,6-dienal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neral") AnnotationAssertion(Annotation( "UniProt") "neral") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Lemonal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-Citral") AnnotationAssertion(Annotation( "ChEBI") "cis-citral") AnnotationAssertion(Annotation( "ChEBI") "citral B") AnnotationAssertion( "CHEBI:29020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neral") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexane) AnnotationAssertion( "An unbranched alkane containing six carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14") AnnotationAssertion( "InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3") AnnotationAssertion( "VLKZOEOYAKHREP-UHFFFAOYSA-N") AnnotationAssertion( "86.17536") AnnotationAssertion( "86.10955") AnnotationAssertion( "CCCCCC") AnnotationAssertion( "CHEBI:10606") AnnotationAssertion( "CHEBI:24566") AnnotationAssertion( "CHEBI:24568") AnnotationAssertion( "CHEBI:43148") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730733") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-54-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-54-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-54-3") AnnotationAssertion( "DrugBank:DB02764") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1985") AnnotationAssertion( "HMDB:HMDB0029600") AnnotationAssertion( "KEGG:C11271") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000007") AnnotationAssertion( "PDBeChem:HEX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11292478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11684179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11886809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15325316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18231777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19229957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19384711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23452516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23567114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23620851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23740543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23822317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23931182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7612176") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730733") AnnotationAssertion( "Wikipedia:Hexane") AnnotationAssertion(Annotation( "PDBeChem") "HEXANE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]4-CH3") AnnotationAssertion(Annotation( "ChEBI") "Hexan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Hexane") AnnotationAssertion( "CHEBI:29021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphinic acid) AnnotationAssertion( "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to two hydrogens and a hydroxy group and via a double bond to an oxygen. The parent of the class of phosphinic acids.") AnnotationAssertion( "0") AnnotationAssertion( "H3O2P") AnnotationAssertion( "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)") AnnotationAssertion( "ACVYVLVWPXVTIT-UHFFFAOYSA-N") AnnotationAssertion( "65.99638") AnnotationAssertion( "65.98707") AnnotationAssertion( "[H]OP([H])([H])=O") AnnotationAssertion( "CHEBI:26042") AnnotationAssertion( "CHEBI:8138") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6303-21-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6303-21-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25147") AnnotationAssertion( "KEGG:C05339") AnnotationAssertion( "KEGG:D02334") AnnotationAssertion( "MolBase:594") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3600366") AnnotationAssertion( "Wikipedia:Phosphinic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridodioxophosphoric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridohydroxidooxidophosphorus") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen dihydridodioxophosphate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2PO(OH)") AnnotationAssertion(Annotation( "ChEBI") "H3PO2") AnnotationAssertion(Annotation( "ChEBI") "HPA") AnnotationAssertion(Annotation( "IUPAC") "HPH2O2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hypophosphorous acid") AnnotationAssertion(Annotation( "MolBase") "[PH2(OH)O]") AnnotationAssertion(Annotation( "IUPAC") "[PH2O(OH)]") AnnotationAssertion(Annotation( "ChEBI") "hydrophosphorous acid") AnnotationAssertion( "CHEBI:29031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-pantothenate) AnnotationAssertion( "A pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H16NO5") AnnotationAssertion( "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1") AnnotationAssertion( "GHOKWGTUZJEAQD-ZETCQYMHSA-M") AnnotationAssertion( "218.22708") AnnotationAssertion( "218.10340") AnnotationAssertion( "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O") AnnotationAssertion( "CHEBI:11008") AnnotationAssertion( "CHEBI:18700") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20938-62-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:775395") AnnotationAssertion( "MetaCyc:PANTOTHENATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15565250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16042590") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3907450") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R)-Pantothenate") AnnotationAssertion(Annotation( "UniProt") "(R)-pantothenate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "pantothenate") AnnotationAssertion( "CHEBI:29032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-pantothenate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "Fe") AnnotationAssertion( "InChI=1S/Fe/q+2") AnnotationAssertion( "CWYNVVGOOAEACU-UHFFFAOYSA-N") AnnotationAssertion( "55.84500") AnnotationAssertion( "55.93384") AnnotationAssertion( "[Fe++]") AnnotationAssertion( "CHEBI:13319") AnnotationAssertion( "CHEBI:13321") AnnotationAssertion( "CHEBI:21129") AnnotationAssertion( "CHEBI:24876") AnnotationAssertion( "CHEBI:34754") AnnotationAssertion( "CHEBI:49599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15438-31-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6845") AnnotationAssertion( "KEGG:C14818") AnnotationAssertion( "PDBeChem:FE2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iron(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "FE (II) ION") AnnotationAssertion(Annotation( "UniProt") "Fe(2+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fe(II)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fe2+") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferrous ion") AnnotationAssertion(Annotation( "ChemIDplus") "iron ion(2+)") AnnotationAssertion( "CHEBI:29033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron(3+)) AnnotationAssertion( "+3") AnnotationAssertion( "Fe") AnnotationAssertion( "InChI=1S/Fe/q+3") AnnotationAssertion( "VTLYFUHAOXGGBS-UHFFFAOYSA-N") AnnotationAssertion( "55.84500") AnnotationAssertion( "55.93329") AnnotationAssertion( "[Fe+3]") AnnotationAssertion( "CHEBI:13320") AnnotationAssertion( "CHEBI:21130") AnnotationAssertion( "CHEBI:24877") AnnotationAssertion( "CHEBI:34755") AnnotationAssertion( "CHEBI:49595") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20074-52-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15986") AnnotationAssertion( "KEGG:C14819") AnnotationAssertion( "PDBeChem:FE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iron(3+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(III) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "FE (III) ION") AnnotationAssertion(Annotation( "IUPAC") "Fe(3+)") AnnotationAssertion(Annotation( "UniProt") "Fe(3+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fe(III)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fe3+") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferric ion") AnnotationAssertion(Annotation( "ChEBI") "ferric iron") AnnotationAssertion(Annotation( "ChemIDplus") "iron, ion (Fe(3+))") AnnotationAssertion( "CHEBI:29034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(3+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese(2+)) AnnotationAssertion( "A divalent metal cation in which the metal is manganese.") AnnotationAssertion( "+2") AnnotationAssertion( "Mn") AnnotationAssertion( "InChI=1S/Mn/q+2") AnnotationAssertion( "WAEMQWOKJMHJLA-UHFFFAOYSA-N") AnnotationAssertion( "54.93805") AnnotationAssertion( "54.93695") AnnotationAssertion( "[Mn++]") AnnotationAssertion( "CHEBI:21435") AnnotationAssertion( "CHEBI:25156") AnnotationAssertion( "CHEBI:49749") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16397-91-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:16397-91-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6858") AnnotationAssertion( "PDBeChem:MN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "MANGANESE (II) ION") AnnotationAssertion(Annotation( "ChEBI") "Mn(2+)") AnnotationAssertion(Annotation( "UniProt") "Mn(2+)") AnnotationAssertion(Annotation( "ChEBI") "Mn(II)") AnnotationAssertion(Annotation( "ChEBI") "Mn2+") AnnotationAssertion(Annotation( "ChemIDplus") "manganese(II)") AnnotationAssertion(Annotation( "ChemIDplus") "manganese, ion (Mn2+)") AnnotationAssertion(Annotation( "ChemIDplus") "manganous ion") AnnotationAssertion( "CHEBI:29035") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper(2+)) AnnotationAssertion( "An ion of copper carrying a double positive charge.") AnnotationAssertion( "+2") AnnotationAssertion( "Cu") AnnotationAssertion( "InChI=1S/Cu/q+2") AnnotationAssertion( "JPVYNHNXODAKFH-UHFFFAOYSA-N") AnnotationAssertion( "63.54600") AnnotationAssertion( "62.92850") AnnotationAssertion( "[Cu++]") AnnotationAssertion( "CHEBI:20882") AnnotationAssertion( "CHEBI:23380") AnnotationAssertion( "CHEBI:49550") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15158-11-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6855") AnnotationAssertion( "PDBeChem:CU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24168430") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587177") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "COPPER (II) ION") AnnotationAssertion(Annotation( "UniProt") "Cu(2+)") AnnotationAssertion(Annotation( "ChEBI") "Cu(II)") AnnotationAssertion(Annotation( "ChEBI") "Cu2+") AnnotationAssertion(Annotation( "ChEBI") "copper(II) cation") AnnotationAssertion(Annotation( "ChemIDplus") "copper, ion (Cu2+)") AnnotationAssertion(Annotation( "ChEBI") "cupric ion") AnnotationAssertion( "CHEBI:29036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atenolol) AnnotationAssertion( "An ethanolamine compound having a (4-carbamoylmethylphenoxy)methyl group at the 1-position and an N-isopropyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22N2O3") AnnotationAssertion( "InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)") AnnotationAssertion( "METKIMKYRPQLGS-UHFFFAOYSA-N") AnnotationAssertion( "266.33610") AnnotationAssertion( "266.16304") AnnotationAssertion( "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2739235") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29122-68-7") AnnotationAssertion(Annotation( "DrugBank") "CAS:29122-68-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:29122-68-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:29122-68-7") AnnotationAssertion( "DrugBank:DB00335") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:255") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2179742") AnnotationAssertion( "HMDB:HMDB0001924") AnnotationAssertion( "KEGG:D00235") AnnotationAssertion( "LINCS:LSM-4355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23581644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9813739") AnnotationAssertion( "Patent:DE2007751") AnnotationAssertion( "Patent:US3663607") AnnotationAssertion( "Patent:US3836671") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2739235") AnnotationAssertion( "VSDB:2965") AnnotationAssertion( "Wikipedia:Atenolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "atenolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "atenololum") AnnotationAssertion( "CHEBI:2904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atenolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxylic acid anion) AnnotationAssertion( "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.00950") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "CHEBI:13626") AnnotationAssertion( "CHEBI:13945") AnnotationAssertion( "CHEBI:23026") AnnotationAssertion( "CHEBI:58657") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a carboxylate") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "carboxylic anions") AnnotationAssertion( "CHEBI:29067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalic acid) AnnotationAssertion( "A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O4") AnnotationAssertion( "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)") AnnotationAssertion( "XNGIFLGASWRNHJ-UHFFFAOYSA-N") AnnotationAssertion( "166.13084") AnnotationAssertion( "166.02661") AnnotationAssertion( "OC(=O)c1ccccc1C(O)=O") AnnotationAssertion( "CHEBI:14832") AnnotationAssertion( "CHEBI:26093") AnnotationAssertion( "CHEBI:44902") AnnotationAssertion( "CHEBI:8174") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:608199") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88-99-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:88-99-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:88-99-3") AnnotationAssertion( "DrugBank:DB02746") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27343") AnnotationAssertion( "KEGG:C01606") AnnotationAssertion( "PDBeChem:PHT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10682108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15016950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16804812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9838120") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:608199") AnnotationAssertion( "Wikipedia:Phthalic_acid") AnnotationAssertion(Annotation( "PDBeChem") "PHTHALIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phthalic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Benzenedicarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-benzenedicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "ortho-phthalic acid") AnnotationAssertion( "CHEBI:29069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-ascorbic acid) AnnotationAssertion( "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8O6") AnnotationAssertion( "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1") AnnotationAssertion( "CIWBSHSKHKDKBQ-JLAZNSOCSA-N") AnnotationAssertion( "176.12410") AnnotationAssertion( "176.03209") AnnotationAssertion( "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO") AnnotationAssertion( "CHEBI:21240") AnnotationAssertion( "CHEBI:2868") AnnotationAssertion( "CHEBI:40892") AnnotationAssertion( "CHEBI:43473") AnnotationAssertion( "BPDB:2405") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:84272") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-81-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-81-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-81-7") AnnotationAssertion( "DrugBank:DB00126") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4072") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4087") AnnotationAssertion( "HMDB:HMDB0000044") AnnotationAssertion( "KEGG:C00072") AnnotationAssertion( "KEGG:D00018") AnnotationAssertion( "KNApSAcK:C00001179") AnnotationAssertion( "MetaCyc:ASCORBATE") AnnotationAssertion( "PDBeChem:ASC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10799361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12180551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15917019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15925292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15949874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16425787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16522902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16611389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16725131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17253561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17623524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17636648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18813862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19273781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19580823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19692922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3015170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:491997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5477017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7711198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8467348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8726814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:84272") AnnotationAssertion( "Wikipedia:Ascorbic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Ascorbic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-threo-hex-2-enono-1,4-lactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ASCORBIC ACID") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ascoltin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ascorbic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Ascorbicap") AnnotationAssertion(Annotation( "ChEBI") "Ascorbinsaeure") AnnotationAssertion(Annotation( "ChEBI") "E 300") AnnotationAssertion(Annotation( "ChEBI") "E-300") AnnotationAssertion(Annotation( "ChEBI") "E300") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(+)-ascorbic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Ascorbate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin C") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide ascorbique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido ascorbico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum ascorbicum") AnnotationAssertion(Annotation( "ChemIDplus") "acidum ascorbinicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ascorbic acid") AnnotationAssertion( "CHEBI:29073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-ascorbic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mononucleotide) AnnotationAssertion( "0") AnnotationAssertion( "C5H10O7PR") AnnotationAssertion( "213.103") AnnotationAssertion( "213.01641") AnnotationAssertion( "CHEBI:14616") AnnotationAssertion( "CHEBI:25404") AnnotationAssertion( "CHEBI:6983") AnnotationAssertion( "KEGG:C02171") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mononucleotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mononucleotides") AnnotationAssertion( "CHEBI:29075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mononucleotide") SubClassOf( ) # Class: (synephrine) AnnotationAssertion( "A phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3") AnnotationAssertion( "YRCWQPVGYLYSOX-UHFFFAOYSA-N") AnnotationAssertion( "167.20500") AnnotationAssertion( "167.09463") AnnotationAssertion( "CNCC(O)c1ccc(O)cc1") AnnotationAssertion( "CHEBI:11190") AnnotationAssertion( "CHEBI:18964") AnnotationAssertion( "CHEBI:570") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1103010") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-07-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-07-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3577") AnnotationAssertion( "KEGG:C04548") AnnotationAssertion( "KEGG:D07148") AnnotationAssertion( "LINCS:LSM-4956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17675045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18077120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23682231") AnnotationAssertion( "Wikipedia:Synephrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-hydroxyphenyl)-2-(methylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Synephrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+/-)-Synephrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-hydroxyphenyl)-2-methylaminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Oxedrine") AnnotationAssertion(Annotation( "ChemIDplus") "Sympatol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol") AnnotationAssertion( "CHEBI:29081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "synephrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2->1)-beta-D-fructan) AnnotationAssertion( "A fructan in which the D-fructose building blocks are connected by beta-(2->1) linkages.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H10O5)nH2O") AnnotationAssertion( "CHEBI:10844") AnnotationAssertion( "CHEBI:18520") AnnotationAssertion( "CHEBI:19275") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(2,1-beta-D-fructosyl)n") AnnotationAssertion( "CHEBI:29084") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2->1)-beta-D-fructan") SubClassOf( ) # Class: (sodium(1+)) AnnotationAssertion( "A monoatomic monocation obtained from sodium.") AnnotationAssertion( "+1") AnnotationAssertion( "Na") AnnotationAssertion( "InChI=1S/Na/q+1") AnnotationAssertion( "FKNQFGJONOIPTF-UHFFFAOYSA-N") AnnotationAssertion( "22.98977") AnnotationAssertion( "22.98922") AnnotationAssertion( "[Na+]") AnnotationAssertion( "CHEBI:26717") AnnotationAssertion( "CHEBI:49766") AnnotationAssertion( "CHEBI:9175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17341-25-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17341-25-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15196") AnnotationAssertion( "KEGG:C01330") AnnotationAssertion( "PDBeChem:NA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium cation") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium(1+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium(I) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Na(+)") AnnotationAssertion(Annotation( "UniProt") "Na(+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Na+") AnnotationAssertion(Annotation( "PDBeChem") "SODIUM ION") AnnotationAssertion( "CHEBI:29101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium(1+)) AnnotationAssertion( "A monoatomic monocation obtained from potassium.") AnnotationAssertion( "+1") AnnotationAssertion( "K") AnnotationAssertion( "InChI=1S/K/q+1") AnnotationAssertion( "NPYPAHLBTDXSSS-UHFFFAOYSA-N") AnnotationAssertion( "39.09830") AnnotationAssertion( "38.96316") AnnotationAssertion( "[K+]") AnnotationAssertion( "CHEBI:26219") AnnotationAssertion( "CHEBI:49685") AnnotationAssertion( "CHEBI:8345") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:24203-36-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15203") AnnotationAssertion( "KEGG:C00238") AnnotationAssertion( "KEGG:D08403") AnnotationAssertion( "PDBeChem:K") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium cation") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium(1+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium(I) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "K(+)") AnnotationAssertion(Annotation( "UniProt") "K(+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "K+") AnnotationAssertion(Annotation( "PDBeChem") "POTASSIUM ION") AnnotationAssertion( "CHEBI:29103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "Zn") AnnotationAssertion( "InChI=1S/Zn/q+2") AnnotationAssertion( "PTFCDOFLOPIGGS-UHFFFAOYSA-N") AnnotationAssertion( "65.39000") AnnotationAssertion( "63.92804") AnnotationAssertion( "[Zn++]") AnnotationAssertion( "CHEBI:10113") AnnotationAssertion( "CHEBI:27368") AnnotationAssertion( "CHEBI:49972") AnnotationAssertion( "CHEBI:49982") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23713-49-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6869") AnnotationAssertion( "KEGG:C00038") AnnotationAssertion( "PDBeChem:ZN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ZINC ION") AnnotationAssertion(Annotation( "IUPAC") "Zn(2+)") AnnotationAssertion(Annotation( "UniProt") "Zn(2+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zn(II)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zn2+") AnnotationAssertion(Annotation( "ChEBI") "dietary zinc") AnnotationAssertion(Annotation( "IUPAC") "zinc cation") AnnotationAssertion(Annotation( "ChemIDplus") "zinc, ion (Zn2+)") AnnotationAssertion( "CHEBI:29105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "Ca") AnnotationAssertion( "InChI=1S/Ca/q+2") AnnotationAssertion( "BHPQYMZQTOCNFJ-UHFFFAOYSA-N") AnnotationAssertion( "40.07800") AnnotationAssertion( "39.96149") AnnotationAssertion( "[Ca++]") AnnotationAssertion( "CHEBI:22988") AnnotationAssertion( "CHEBI:3308") AnnotationAssertion( "CHEBI:48760") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14127-61-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14127-61-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6850") AnnotationAssertion( "KEGG:C00076") AnnotationAssertion( "PDBeChem:CA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CALCIUM ION") AnnotationAssertion(Annotation( "IUPAC") "Ca(2+)") AnnotationAssertion(Annotation( "UniProt") "Ca(2+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ca2+") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "calcium, doubly charged positive ion") AnnotationAssertion( "CHEBI:29108") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextrorphan) AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO") AnnotationAssertion( "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1") AnnotationAssertion( "JAQUASYNZVUNQP-PVAVHDDUSA-N") AnnotationAssertion( "257.37066") AnnotationAssertion( "257.17796") AnnotationAssertion( "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88093") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-73-5") AnnotationAssertion( "LINCS:LSM-36603") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-methyl-9alpha,13alpha,14alpha-morphinan-3-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3-hydroxy-N-methylmorphinan") AnnotationAssertion(Annotation( "ChemIDplus") "d-3-hydroxy-N-methylmorphinan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextrorphan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextrorphane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextrorphanum") AnnotationAssertion( "CHEBI:29133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextrorphan") SubClassOf( ) # Class: (desloratadine) AnnotationAssertion( "Loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness.") AnnotationAssertion( "0") AnnotationAssertion( "C19H19ClN2") AnnotationAssertion( "InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2") AnnotationAssertion( "JAUOIFJMECXRGI-UHFFFAOYSA-N") AnnotationAssertion( "310.82100") AnnotationAssertion( "310.12368") AnnotationAssertion( "Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4263164") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100643-71-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:100643-71-8") AnnotationAssertion( "DrugBank:DB00967") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:814") AnnotationAssertion( "KEGG:D03693") AnnotationAssertion( "LINCS:LSM-5887") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11844681") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15482930") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9934454") AnnotationAssertion( "Patent:EP208855") AnnotationAssertion( "Patent:US4659716") AnnotationAssertion( "Wikipedia:Desloratadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine") AnnotationAssertion(Annotation( "ChEMBL") "DESLORATADINE") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "descarboethoxyloratadine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "desloratadine") AnnotationAssertion( "CHEBI:291342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desloratadine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atracurium) AnnotationAssertion( "A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups.") AnnotationAssertion( "+2") AnnotationAssertion( "C53H72N2O12") AnnotationAssertion( "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2") AnnotationAssertion( "YXSLJKQTIDHPOT-UHFFFAOYSA-N") AnnotationAssertion( "929.14500") AnnotationAssertion( "928.50743") AnnotationAssertion( "COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC") AnnotationAssertion( "CHEBI:340391") AnnotationAssertion( "CHEBI:406485") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1523633") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64228-79-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:64228-79-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64228-79-1") AnnotationAssertion( "DrugBank:DB00732") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:259") AnnotationAssertion( "KEGG:C07548") AnnotationAssertion( "LINCS:LSM-5147") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11123992") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15225721") AnnotationAssertion( "Wikipedia:Atracurium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion(Annotation( "ChEMBL") "ATRACURIUM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Atracurium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-[(3,4-dimethoxyphenyl)methyl]-2-[3-({5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}propanoyl)oxy]pentyl}oxy)-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium") AnnotationAssertion( "CHEBI:2914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atracurium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzene-1,2,4-triamine) AnnotationAssertion( "0") AnnotationAssertion( "C6H9N3") AnnotationAssertion( "InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2") AnnotationAssertion( "JSYBAZQQYCNZJE-UHFFFAOYSA-N") AnnotationAssertion( "123.15588") AnnotationAssertion( "123.07965") AnnotationAssertion( "Nc1ccc(N)c(N)c1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:636836") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:615-71-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:959244") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2,4-triamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,4-triaminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,4-benzenetriamine") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,4-triaminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "benzene-1,2,4-triyltriamine") AnnotationAssertion( "CHEBI:29148") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzene-1,2,4-triamine") SubClassOf( ) # Class: (eptifibatide) AnnotationAssertion( "A synthetic homodetic cyclic peptide comprising N(alpha)-(3-sulfanylpropanoyl)homoarginyl, glycyl, aspartyl, tryptophyl, prolyl and cysteinamide residues connected in sequence and cyclised via a disulfide bond. Derived from a protein found in the venom of the southeastern pygmy rattlesnake, Sistrurus miliarus barbouri, eptifibatide is an anti-coagulant that inhibits platelet aggregation by selectively blocking the platelet glycoprotein IIb/IIIa receptor, so preventing the binding of fibrinogen, von Willebrand factor, and other adhesive ligands. It is used in the management of unstable angina and in patients undergoing coronary angioplasty and stenting procedures.") AnnotationAssertion( "0") AnnotationAssertion( "C35H49N11O9S2") AnnotationAssertion( "InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1") AnnotationAssertion( "CZKPOZZJODAYPZ-LROMGURASA-N") AnnotationAssertion( "831.96200") AnnotationAssertion( "831.31561") AnnotationAssertion( "[H][C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCNC(N)=N)NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9608167") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:188627-80-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:188627-80-7") AnnotationAssertion( "DrugBank:DB00063") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1040") AnnotationAssertion( "KEGG:D06888") AnnotationAssertion( "Patent:US5686570") AnnotationAssertion( "Wikipedia:Eptifibatide") AnnotationAssertion(Annotation( "ChEMBL") "EPTIFIBATIDE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3R,11S,17S,20S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-(1H-indol-3-ylmethyl)-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N(6)-amidino-N(2)-(3-mercaptopropionyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide, cyclic(1-6)-disulfide") AnnotationAssertion(Annotation( "ChEBI") "S(1),S(6)-cyclo[N(6)-carbamimidoyl-N(2)-(3-sulfanylpropanoyl)-L-lysylglycyl-L-alpha-aspartyl-L-tryptophyl-L-prolyl-L-cysteinamide]") AnnotationAssertion( "CHEBI:291902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eptifibatide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogenperoxide(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "HO2") AnnotationAssertion( "InChI=1S/H2O2/c1-2/h1-2H/p-1") AnnotationAssertion( "MHAJPDPJQMAIIY-UHFFFAOYSA-M") AnnotationAssertion( "33.00674") AnnotationAssertion( "32.99820") AnnotationAssertion( "[H]O[O-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14691-59-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14691-59-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:507") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(peroxide)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogendioxide(1-)") AnnotationAssertion(Annotation( "IUPAC") "hydrogenperoxide(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HO2(-)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HOO anion") AnnotationAssertion(Annotation( "ChEBI") "HOO(-)") AnnotationAssertion(Annotation( "ChEBI") "[HO2](-)") AnnotationAssertion( "CHEBI:29192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenperoxide(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphinate) AnnotationAssertion( "A phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "H2O2P") AnnotationAssertion( "InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1") AnnotationAssertion( "ACVYVLVWPXVTIT-UHFFFAOYSA-M") AnnotationAssertion( "64.98844") AnnotationAssertion( "64.97979") AnnotationAssertion( "[H]P([H])([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1070") AnnotationAssertion( "MetaCyc:CPD-27") AnnotationAssertion( "Wikipedia:Hypophosphite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridodioxidophosphate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridodioxophosphate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphinate") AnnotationAssertion(Annotation( "UniProt") "phosphinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "PH2O2(-)") AnnotationAssertion(Annotation( "IUPAC") "[PH2O2](-)") AnnotationAssertion(Annotation( "ChEBI") "hypophosphite") AnnotationAssertion( "CHEBI:29198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonic acid) AnnotationAssertion( "0") AnnotationAssertion( "H2O3S") AnnotationAssertion( "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)") AnnotationAssertion( "BDHFUVZGWQCTTF-UHFFFAOYSA-N") AnnotationAssertion( "82.08008") AnnotationAssertion( "81.97247") AnnotationAssertion( "[H]S(O)(=O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1404640") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridohydroxidodioxidosulfur") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HSHO3") AnnotationAssertion(Annotation( "ChEBI") "Sulfonsaeure") AnnotationAssertion(Annotation( "IUPAC") "[SHO2(OH)]") AnnotationAssertion(Annotation( "ChEBI") "acide sulfonique") AnnotationAssertion(Annotation( "ChEBI") "sulphonic acid") AnnotationAssertion( "CHEBI:29214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorous acid) AnnotationAssertion( "0") AnnotationAssertion( "ClHO2") AnnotationAssertion( "HClO2") AnnotationAssertion( "InChI=1S/ClHO2/c2-1-3/h(H,2,3)") AnnotationAssertion( "QBWCMBCROVPCKQ-UHFFFAOYSA-N") AnnotationAssertion( "68.45944") AnnotationAssertion( "67.96651") AnnotationAssertion( "[H]OCl=O") AnnotationAssertion( "CHEBI:23163") AnnotationAssertion( "CHEBI:3618") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13898-47-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13898-47-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1267") AnnotationAssertion( "KEGG:C01486") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidooxidochlorine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorite") AnnotationAssertion(Annotation( "IUPAC") "HClO2") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HOClO") AnnotationAssertion(Annotation( "IUPAC") "[ClO(OH)]") AnnotationAssertion(Annotation( "ChEBI") "chlorige Saeure") AnnotationAssertion( "CHEBI:29219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (auranofin) AnnotationAssertion( "An S-glycosyl compound consisting of 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranose with the sufur atom coordinated to (triethylphosphoranylidene)gold. It is administered orally for the treatment of active progressive rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C20H34AuO9PS") AnnotationAssertion( "InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1") AnnotationAssertion( "AUJRCFUBUPVWSZ-XTZHGVARSA-M") AnnotationAssertion( "678.48400") AnnotationAssertion( "678.13269") AnnotationAssertion( "CC[P+](CC)(CC)[Au-]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8187029") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34031-32-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:34031-32-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:34031-32-8") AnnotationAssertion( "DrugBank:DB00995") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:112479") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:294107") AnnotationAssertion( "KEGG:D00237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11071118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16036347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17645497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18409052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18789312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20127591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22610278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2656613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6426843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6426923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9189058") AnnotationAssertion( "Patent:DE2051495") AnnotationAssertion( "Patent:US3635945") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11644694") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14401468") AnnotationAssertion( "Wikipedia:Auranofin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosato-kappaS(1))(triethylphosphine)gold") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate") AnnotationAssertion(Annotation( "ChemIDplus") "2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ridaura") AnnotationAssertion(Annotation( "ChemIDplus") "Triethylphosphine gold") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "auranofin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "auranofina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "auranofine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "auranofinum") AnnotationAssertion( "CHEBI:2922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "auranofin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hypochlorite) AnnotationAssertion( "-1") AnnotationAssertion( "ClO") AnnotationAssertion( "InChI=1S/ClO/c1-2/q-1") AnnotationAssertion( "WQYVRQLZKVEZGA-UHFFFAOYSA-N") AnnotationAssertion( "51.45210") AnnotationAssertion( "50.96432") AnnotationAssertion( "[O-]Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14380-61-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:682") AnnotationAssertion( "Wikipedia:Hypochlorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hypochlorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidochlorate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ClO(-)") AnnotationAssertion(Annotation( "ChEBI") "Hypochlorit") AnnotationAssertion(Annotation( "IUPAC") "[ClO](-)") AnnotationAssertion( "CHEBI:29222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hypochlorite") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen fluoride) AnnotationAssertion( "A diatomic molecule containing covalently bonded hydrogen and fluorine atoms.") AnnotationAssertion( "0") AnnotationAssertion( "FH") AnnotationAssertion( "InChI=1S/FH/h1H") AnnotationAssertion( "KRHYYFGTRYWZRS-UHFFFAOYSA-N") AnnotationAssertion( "20.00634") AnnotationAssertion( "20.00623") AnnotationAssertion( "F[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7664-39-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7664-39-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7664-39-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4499") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:166") AnnotationAssertion( "KEGG:C16487") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen fluoride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluorane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoridohydrogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen fluoride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluoride") AnnotationAssertion(Annotation( "ChEBI") "Fluorwasserstoff") AnnotationAssertion(Annotation( "IUPAC") "HF") AnnotationAssertion(Annotation( "ChEBI") "Hydrogenfluorid") AnnotationAssertion(Annotation( "IUPAC") "[HF]") AnnotationAssertion(Annotation( "ChEBI") "fluorure d'hydrogene") AnnotationAssertion(Annotation( "ChemIDplus") "hydrofluoric acid") AnnotationAssertion( "CHEBI:29228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen fluoride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicate(4-)) AnnotationAssertion( "-4") AnnotationAssertion( "O4Si") AnnotationAssertion( "InChI=1S/O4Si/c1-5(2,3)4/q-4") AnnotationAssertion( "BPQQTUXANYXVAA-UHFFFAOYSA-N") AnnotationAssertion( "92.08310") AnnotationAssertion( "91.95878") AnnotationAssertion( "[O-][Si]([O-])([O-])[O-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17181-37-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2005") AnnotationAssertion( "MolBase:1838") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraoxidosilicate(4-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Orthosilikat") AnnotationAssertion(Annotation( "IUPAC") "SiO4(4-)") AnnotationAssertion(Annotation( "ChEBI") "Silikat") AnnotationAssertion(Annotation( "IUPAC") "[SiO4](4-)") AnnotationAssertion(Annotation( "ChEBI") "orthosilicate") AnnotationAssertion( "CHEBI:29241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicate(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenite(1-)) AnnotationAssertion( "An arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid.") AnnotationAssertion( "-1") AnnotationAssertion( "AsH2O3") AnnotationAssertion( "InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1") AnnotationAssertion( "AQLMHYSWFMLWBS-UHFFFAOYSA-N") AnnotationAssertion( "124.93568") AnnotationAssertion( "124.92254") AnnotationAssertion( "O[As](O)[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidoarsenate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "H2AsO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[AsO(OH)2](-)") AnnotationAssertion(Annotation( "UniProt") "arsenite") AnnotationAssertion(Annotation( "IUPAC") "dihydrogen arsenite") AnnotationAssertion( "CHEBI:29242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenite(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenite(2-)) AnnotationAssertion( "An arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid.") AnnotationAssertion( "-2") AnnotationAssertion( "AsHO3") AnnotationAssertion( "InChI=1S/AsHO3/c2-1(3)4/h2H/q-2") AnnotationAssertion( "RJFGWSIMCQVVJS-UHFFFAOYSA-N") AnnotationAssertion( "123.92774") AnnotationAssertion( "123.91526") AnnotationAssertion( "O[As]([O-])[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidoarsenate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HAsO3(2-)") AnnotationAssertion(Annotation( "IUPAC") "[AsO2(OH)](2-)") AnnotationAssertion(Annotation( "IUPAC") "hydrogen arsenite") AnnotationAssertion( "CHEBI:29243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenite(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (disulfite) AnnotationAssertion( "-2") AnnotationAssertion( "O5S2") AnnotationAssertion( "InChI=1S/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2") AnnotationAssertion( "WBZKQQHYRPRKNJ-UHFFFAOYSA-L") AnnotationAssertion( "144.129") AnnotationAssertion( "143.91981") AnnotationAssertion( "S(S([O-])=O)([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23134-05-6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[O(O)2SS(O)O](2-)") AnnotationAssertion(Annotation( "IUPAC") "[S2O5](2-)") AnnotationAssertion(Annotation( "ChemIDplus") "metabisulfite") AnnotationAssertion( "CHEBI:29251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disulfite") SubClassOf( ) SubClassOf( ) # Class: (dihydrogenborate) AnnotationAssertion( "-1") AnnotationAssertion( "BH2O3") AnnotationAssertion( "InChI=1S/BH2O3/c2-1(3)4/h2-3H/q-1") AnnotationAssertion( "URSLCTBXQMKCFE-UHFFFAOYSA-N") AnnotationAssertion( "60.82508") AnnotationAssertion( "61.01025") AnnotationAssertion( "[H]OB([O-])O[H]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49252") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(trioxidoborate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogenborate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidoborate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2BO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[BO(OH)2](-)") AnnotationAssertion( "CHEBI:29254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrogenborate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogenborate) AnnotationAssertion( "-2") AnnotationAssertion( "BHO3") AnnotationAssertion( "InChI=1S/BHO3/c2-1(3)4/h2H/q-2") AnnotationAssertion( "JSSGFLRDNVXLHY-UHFFFAOYSA-N") AnnotationAssertion( "59.81714") AnnotationAssertion( "60.00297") AnnotationAssertion( "[H]OB([O-])[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:674511") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(trioxidoborate)(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogenborate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidoborate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HBO3(2-)") AnnotationAssertion(Annotation( "IUPAC") "[BO2(OH)](2-)") AnnotationAssertion( "CHEBI:29255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenborate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiol) AnnotationAssertion( "An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety.") AnnotationAssertion( "0") AnnotationAssertion( "HSR") AnnotationAssertion( "33.07300") AnnotationAssertion( "32.97990") AnnotationAssertion( "S[*]") AnnotationAssertion( "CHEBI:13443") AnnotationAssertion( "CHEBI:13696") AnnotationAssertion( "CHEBI:17366") AnnotationAssertion( "CHEBI:26969") AnnotationAssertion( "CHEBI:8766") AnnotationAssertion( "CHEBI:9556") AnnotationAssertion( "KEGG:C00145") AnnotationAssertion( "Wikipedia:Thiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mercaptan") AnnotationAssertion(Annotation( "ChEBI") "Merkaptan") AnnotationAssertion(Annotation( "IUPAC") "RSH") AnnotationAssertion(Annotation( "UniProt") "a thiol") AnnotationAssertion(Annotation( "ChEBI") "mercaptans") AnnotationAssertion(Annotation( "ChEBI") "thiols") AnnotationAssertion( "CHEBI:29256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydrogenphosphite) AnnotationAssertion( "A monovalent inorganic anion obtained by deprotonation of phosphorous acid.") AnnotationAssertion( "-1") AnnotationAssertion( "H2O3P") AnnotationAssertion( "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1") AnnotationAssertion( "BLBIZNCSZLTDPW-UHFFFAOYSA-N") AnnotationAssertion( "80.98784") AnnotationAssertion( "80.97470") AnnotationAssertion( "[H]OP([O-])O[H]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:558293") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(trioxidophosphate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogenphosphite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidophosphate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2PO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[PO(OH)2] (-)") AnnotationAssertion(Annotation( "ChEBI") "dihydrogen phosphite") AnnotationAssertion( "CHEBI:29258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrogenphosphite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogenphosphite) AnnotationAssertion( "A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid.") AnnotationAssertion( "-2") AnnotationAssertion( "HO3P") AnnotationAssertion( "InChI=1S/HO3P/c1-4(2)3/h1H/q-2") AnnotationAssertion( "GBHRVZIGDIUCJB-UHFFFAOYSA-N") AnnotationAssertion( "79.97990") AnnotationAssertion( "79.96743") AnnotationAssertion( "[H]OP([O-])[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323302") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(trioxidophosphate)(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogenphosphite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidophosphate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HPO3(2-)") AnnotationAssertion(Annotation( "IUPAC") "[PO2(OH)](2-)") AnnotationAssertion(Annotation( "IUPAC") "hydrogen phosphite") AnnotationAssertion( "CHEBI:29259") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenphosphite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dinitride(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "N2") AnnotationAssertion( "InChI=1S/N2/c1-2/q-2") AnnotationAssertion( "BZZJUZUZJRQHLZ-UHFFFAOYSA-N") AnnotationAssertion( "28.01348") AnnotationAssertion( "28.00725") AnnotationAssertion( "[N-]=[N-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1565041") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazenediide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dinitride(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "N2(2-)") AnnotationAssertion( "CHEBI:29277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dinitride(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkyl sulfate) AnnotationAssertion( "CHEBI:13810") AnnotationAssertion( "CHEBI:22325") AnnotationAssertion( "CHEBI:2583") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl sulfates") AnnotationAssertion( "CHEBI:29281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyl sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gold atom) AnnotationAssertion( "0") AnnotationAssertion( "Au") AnnotationAssertion( "InChI=1S/Au") AnnotationAssertion( "PCHJSUWPFVWCPO-UHFFFAOYSA-N") AnnotationAssertion( "196.96655") AnnotationAssertion( "196.96657") AnnotationAssertion( "[Au]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-57-5") AnnotationAssertion( "WebElements:Au") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gold") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "79Au") AnnotationAssertion(Annotation( "IUPAC") "Au") AnnotationAssertion(Annotation( "ChEBI") "Gold") AnnotationAssertion(Annotation( "IUPAC") "aurum") AnnotationAssertion(Annotation( "ChEBI") "gold") AnnotationAssertion(Annotation( "ChEBI") "or") AnnotationAssertion(Annotation( "ChEBI") "oro") AnnotationAssertion( "CHEBI:29287") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gold atom") SubClassOf( ) # Class: (Aurothioglucose) AnnotationAssertion( "0") AnnotationAssertion( "C6H11AuO5S") AnnotationAssertion( "InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1") AnnotationAssertion( "XHVAWZZCDCWGBK-WYRLRVFGSA-M") AnnotationAssertion( "392.181") AnnotationAssertion( "391.99929") AnnotationAssertion( "OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12192-57-3") AnnotationAssertion( "KEGG:C08193") AnnotationAssertion( "KEGG:D00991") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aurothioglucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:2930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Aurothioglucose") SubClassOf( ) # Class: (azanide) AnnotationAssertion( "-1") AnnotationAssertion( "H2N") AnnotationAssertion( "InChI=1S/H2N/h1H2/q-1") AnnotationAssertion( "HYGWNUKOUCZBND-UHFFFAOYSA-N") AnnotationAssertion( "16.02262") AnnotationAssertion( "16.01927") AnnotationAssertion( "[H][N-][H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridonitrate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NH2(-)") AnnotationAssertion( "CHEBI:29337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azanide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydridonitrate(2-)) AnnotationAssertion( "A divalent inorganic anion resulting from the removal of two protons from ammonia.") AnnotationAssertion( "-2") AnnotationAssertion( "HN") AnnotationAssertion( "InChI=1S/HN/h1H/q-2") AnnotationAssertion( "DZQYTNGKSBCIOE-UHFFFAOYSA-N") AnnotationAssertion( "15.01468") AnnotationAssertion( "15.01200") AnnotationAssertion( "[N--][H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azanediide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridonitrate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NH(2-)") AnnotationAssertion(Annotation( "IUPAC") "imide") AnnotationAssertion( "CHEBI:29340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydridonitrate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monocarboxylic acid amide) AnnotationAssertion( "A carboxamide derived from a monocarboxylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CNOR3") AnnotationAssertion( "42.01680") AnnotationAssertion( "41.99799") AnnotationAssertion( "[*]N([*])C([*])=O") AnnotationAssertion( "CHEBI:13211") AnnotationAssertion( "CHEBI:22207") AnnotationAssertion( "CHEBI:25383") AnnotationAssertion( "CHEBI:6977") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocarboxylic acid amides") AnnotationAssertion( "CHEBI:29347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocarboxylic acid amide") SubClassOf( ) # Class: (fatty amide) AnnotationAssertion( "A monocarboxylic acid amide derived from a fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "CHNOR2") AnnotationAssertion( "43.025") AnnotationAssertion( "43.00581") AnnotationAssertion( "CHEBI:13247") AnnotationAssertion( "CHEBI:22310") AnnotationAssertion( "CHEBI:22330") AnnotationAssertion( "CHEBI:2572") AnnotationAssertion( "CHEBI:35749") AnnotationAssertion( "CHEBI:38838") AnnotationAssertion( "KEGG:C02244") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMFA08") AnnotationAssertion(Annotation( "ChEBI") "fatty amide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aliphatic amide") AnnotationAssertion(Annotation( "LIPID_MAPS") "fatty amides") AnnotationAssertion( "CHEBI:29348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty amide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanediide) AnnotationAssertion( "-2") AnnotationAssertion( "CH2") AnnotationAssertion( "InChI=1S/CH2/h1H2/q-2") AnnotationAssertion( "PZPOWPOFQLSNJO-UHFFFAOYSA-N") AnnotationAssertion( "14.02658") AnnotationAssertion( "14.01675") AnnotationAssertion( "[H][C--][H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5915711") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:322698") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridocarbonate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanediide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH2(2-)") AnnotationAssertion(Annotation( "ChEBI") "[CH2](2-)") AnnotationAssertion( "CHEBI:29360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanediide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peroxy group) AnnotationAssertion( "0") AnnotationAssertion( "O2") AnnotationAssertion( "31.99880") AnnotationAssertion( "31.98983") AnnotationAssertion( "O(O*)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "peroxy") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-OO-") AnnotationAssertion( "CHEBI:29369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peroxy group") SubClassOf( ) # Class: (sodium carbonate) AnnotationAssertion( "0") AnnotationAssertion( "CNa2O3") AnnotationAssertion( "InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2") AnnotationAssertion( "CDBYLPFSWZWCQE-UHFFFAOYSA-L") AnnotationAssertion( "105.98844") AnnotationAssertion( "105.96428") AnnotationAssertion( "[Na+].[Na+].[O-]C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:497-19-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:497-19-8") AnnotationAssertion( "PPDB:594") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium trioxidocarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Na2CO3") AnnotationAssertion(Annotation( "ChEBI") "Natriumkarbonat") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "disodium carbonate") AnnotationAssertion( "CHEBI:29377") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium carbonate") SubClassOf( ) SubClassOf( ) # Class: (oxonium) AnnotationAssertion( "+1") AnnotationAssertion( "H3O") AnnotationAssertion( "InChI=1S/H2O/h1H2/p+1") AnnotationAssertion( "XLYOFNOQVPJJNP-UHFFFAOYSA-O") AnnotationAssertion( "19.02322") AnnotationAssertion( "19.01784") AnnotationAssertion( "[H][O+]([H])[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13968-08-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13968-08-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:141") AnnotationAssertion( "MolBase:1646") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aquahydrogen(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidanium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydridooxygen(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3O(+)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Hydronium cation") AnnotationAssertion(Annotation( "ChemIDplus") "Hydronium ion") AnnotationAssertion(Annotation( "MolBase") "[OH3](+)") AnnotationAssertion( "CHEBI:29412") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxonium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanide) AnnotationAssertion( "-1") AnnotationAssertion( "CH3") AnnotationAssertion( "InChI=1S/CH3/h1H3/q-1") AnnotationAssertion( "LGRLWUINFJPLSH-UHFFFAOYSA-N") AnnotationAssertion( "15.03452") AnnotationAssertion( "15.02402") AnnotationAssertion( "[H][C-]([H])[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1813938") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15194-58-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:259263") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydridocarbonate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3(-)") AnnotationAssertion(Annotation( "ChEBI") "[CH3](-)") AnnotationAssertion(Annotation( "IUPAC") "lambda(2)-methanuide") AnnotationAssertion(Annotation( "IUPAC") "methyl anion") AnnotationAssertion( "CHEBI:29438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azatadine) AnnotationAssertion( "A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position.") AnnotationAssertion( "0") AnnotationAssertion( "C20H22N2") AnnotationAssertion( "InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3") AnnotationAssertion( "SEBMTIQKRHYNIT-UHFFFAOYSA-N") AnnotationAssertion( "290.40210") AnnotationAssertion( "290.17830") AnnotationAssertion( "CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:889600") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3964-81-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:3964-81-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3964-81-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:3964-81-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3964-81-6") AnnotationAssertion( "DrugBank:DB00719") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:268") AnnotationAssertion( "KEGG:C07774") AnnotationAssertion( "KEGG:D07482") AnnotationAssertion( "Patent:BE647043") AnnotationAssertion( "Patent:US3326924") AnnotationAssertion( "Wikipedia:Azatadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "azatadina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "azatadine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "azatadinum") AnnotationAssertion( "CHEBI:2946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azatadine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azathioprine) AnnotationAssertion( "A thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS.") AnnotationAssertion( "0") AnnotationAssertion( "C9H7N7O2S") AnnotationAssertion( "InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)") AnnotationAssertion( "LMEKQMALGUDUQG-UHFFFAOYSA-N") AnnotationAssertion( "277.26386") AnnotationAssertion( "277.03819") AnnotationAssertion( "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:446-86-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:446-86-6") AnnotationAssertion( "DrugBank:DB00993") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:269") AnnotationAssertion( "KEGG:C06837") AnnotationAssertion( "KEGG:D00238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11064448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15199672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15476481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15628319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15973722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16344342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16397313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16764353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16954801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17381669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17970886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18008354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18336531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19243907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20080917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25248004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25314066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25440430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25443086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25581826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25641386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8738760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9273463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9345422") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1225351") AnnotationAssertion( "Wikipedia:Azathioprine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine") AnnotationAssertion(Annotation( "ChemIDplus") "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Imuran (TN)") AnnotationAssertion( "CHEBI:2948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azathioprine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azelastine) AnnotationAssertion( "A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24ClN3O") AnnotationAssertion( "InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3") AnnotationAssertion( "MBUVEWMHONZEQD-UHFFFAOYSA-N") AnnotationAssertion( "381.89800") AnnotationAssertion( "381.16079") AnnotationAssertion( "CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:900747") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58581-89-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:58581-89-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58581-89-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:58581-89-8") AnnotationAssertion( "DrugBank:DB00972") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:271") AnnotationAssertion( "KEGG:C07768") AnnotationAssertion( "KEGG:D07483") AnnotationAssertion( "LINCS:LSM-5127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22339679") AnnotationAssertion( "Patent:BE778269") AnnotationAssertion( "Patent:US3813384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:900747") AnnotationAssertion( "Wikipedia:Azelastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "azelastina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "azelastine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "azelastine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "azelastinum") AnnotationAssertion( "CHEBI:2950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azelastine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (avermectin B1a) AnnotationAssertion( "0") AnnotationAssertion( "C48H72O14") AnnotationAssertion( "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1") AnnotationAssertion( "RRZXIRBKKLTSOM-XPNPUAGNSA-N") AnnotationAssertion( "873.07690") AnnotationAssertion( "872.49221") AnnotationAssertion( "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C") AnnotationAssertion( "BPDB:8") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3645625") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65195-55-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65195-55-3") AnnotationAssertion( "KEGG:C11983") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000024") AnnotationAssertion( "MetaCyc:CPD-12963") AnnotationAssertion( "VSDB:8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Avermectin B1a") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "abamectin component B1a") AnnotationAssertion( "CHEBI:29534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avermectin B1a") SubClassOf( ) # Class: (avermectin B1b) AnnotationAssertion( "0") AnnotationAssertion( "C47H70O14") AnnotationAssertion( "InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1") AnnotationAssertion( "ZFUKERYTFURFGA-PVVXTEPVSA-N") AnnotationAssertion( "859.05030") AnnotationAssertion( "858.47656") AnnotationAssertion( "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(O2)O[C@]([H])(C(C)C)[C@@H](C)C=C1)[C@]34O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8399072") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65195-56-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65195-56-4") AnnotationAssertion( "KEGG:C11967") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000020") AnnotationAssertion( "MetaCyc:CPD-12964") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Avermectin B1b") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "abamectin component B1b") AnnotationAssertion( "CHEBI:29537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avermectin B1b") SubClassOf( ) # Class: (azithromycin) AnnotationAssertion( "A macrolide antibiotic useful for the treatment of bacterial infections.") AnnotationAssertion( "0") AnnotationAssertion( "C38H72N2O12") AnnotationAssertion( "InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1") AnnotationAssertion( "MQTOSJVFKKJCRP-BICOPXKESA-N") AnnotationAssertion( "748.98450") AnnotationAssertion( "748.50853") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O") AnnotationAssertion( "CHEBI:46596") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5387583") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83905-01-5") AnnotationAssertion( "DrugBank:DB00207") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:276") AnnotationAssertion( "HMDB:HMDB0014352") AnnotationAssertion( "KEGG:C06838") AnnotationAssertion( "KEGG:D07486") AnnotationAssertion( "LINCS:LSM-5821") AnnotationAssertion( "PDBeChem:ZIT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15143799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18253999") AnnotationAssertion( "Patent:BE892357") AnnotationAssertion( "Patent:US4517359") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5387583") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8820027") AnnotationAssertion( "Wikipedia:Azithromycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)13-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-11-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)-1-oxa-6-azacyclopentadecan-15-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Azenil") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Azifast") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Azigram") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Azimakrol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Azitromin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hemomycin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zithromax") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zmax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azithromycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azithromycinum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "azitromicina") AnnotationAssertion( "CHEBI:2955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azithromycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azlocillin) AnnotationAssertion( "A semisynthetic penicillin having a 6beta-{(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl}amino side-group. It is an antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli and Haemophilus influenzae.") AnnotationAssertion( "0") AnnotationAssertion( "C20H23N5O6S") AnnotationAssertion( "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1") AnnotationAssertion( "JTWOMNBEOCYFNV-NFFDBFGFSA-N") AnnotationAssertion( "461.49200") AnnotationAssertion( "461.13690") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:63225") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5785146") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37091-66-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:37091-66-0") AnnotationAssertion( "DrugBank:DB01061") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:277") AnnotationAssertion( "KEGG:C06839") AnnotationAssertion( "KEGG:D02339") AnnotationAssertion( "LINCS:LSM-15179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11036013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11397088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19292999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20363776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2068466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21219695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21360610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6212725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6231603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6289737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6810286") AnnotationAssertion( "Patent:CN101585844") AnnotationAssertion( "Patent:FR2100682") AnnotationAssertion( "Patent:US3933795") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5785146") AnnotationAssertion( "Wikipedia:Azlocillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azlocilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "azlocillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azlocilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azlocillinum") AnnotationAssertion( "CHEBI:2956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azlocillin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleandolide) AnnotationAssertion( "A 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin.") AnnotationAssertion( "0") AnnotationAssertion( "C20H34O7") AnnotationAssertion( "InChI=1S/C20H34O7/c1-9-7-20(8-26-20)18(24)12(4)16(22)10(2)14(6)27-19(25)13(5)17(23)11(3)15(9)21/h9-17,21-23H,7-8H2,1-6H3/t9-,10-,11+,12+,13+,14+,15-,16-,17-,20+/m0/s1") AnnotationAssertion( "PFDLUBNRHMFBGI-HRVFELILSA-N") AnnotationAssertion( "386.47980") AnnotationAssertion( "386.23045") AnnotationAssertion( "C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68540-16-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68540-16-9") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000031") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3566509") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6,12,14-trihydroxy-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oleandolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-oleandolide") AnnotationAssertion(Annotation( "ChemIDplus") "Oleandomycin aglycone") AnnotationAssertion(Annotation( "ChemIDplus") "Oleandonolide") AnnotationAssertion( "CHEBI:29658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleandolide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (rifamycin SV) AnnotationAssertion( "A member of the class of rifamycins that exhibits antibiotic and antitubercular properties.") AnnotationAssertion( "0") AnnotationAssertion( "C37H47NO12") AnnotationAssertion( "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1") AnnotationAssertion( "HJYYPODYNSCCOU-ODRIEIDWSA-N") AnnotationAssertion( "697.76860") AnnotationAssertion( "697.30983") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6998-60-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6998-60-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4817") AnnotationAssertion( "KEGG:C12044") AnnotationAssertion( "KEGG:D02549") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK05000005") AnnotationAssertion( "MetaCyc:CPD-10236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25256628") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5401012") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifamycin SV") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifamycin") AnnotationAssertion(Annotation( "ChemIDplus") "Rifocin") AnnotationAssertion(Annotation( "ChemIDplus") "Rifocyn") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "rifamicina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rifamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "rifamycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "rifamycinum") AnnotationAssertion( "CHEBI:29673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifamycin SV") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bacampicillin) AnnotationAssertion( "A penicillanic acid ester that is the 1-ethoxycarbonyloxyethyl ester of ampicillin. It is a semi-synthetic, microbiologically inactive prodrug of ampicillin.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27N3O7S") AnnotationAssertion( "InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1") AnnotationAssertion( "PFOLLRNADZZWEX-FFGRCDKISA-N") AnnotationAssertion( "465.52110") AnnotationAssertion( "465.15697") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC(C)OC(=O)OCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5784318") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50972-17-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50972-17-3") AnnotationAssertion( "DrugBank:DB01602") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:280") AnnotationAssertion( "HMDB:HMDB0015540") AnnotationAssertion( "KEGG:C08122") AnnotationAssertion( "KEGG:D07487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1211909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:464583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7012993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7012998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:DE2144457") AnnotationAssertion( "Patent:US3873521") AnnotationAssertion( "Patent:US3939270") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5784318") AnnotationAssertion( "Wikipedia:Bacampicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(ethoxycarbonyl)oxy]ethyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate") AnnotationAssertion(Annotation( "IUPAC") "1-[(ethoxycarbonyl)oxy]ethyl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bacampicilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bacampicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bacampicilline") AnnotationAssertion(Annotation( "ChemIDplus") "bacampicillinum") AnnotationAssertion( "CHEBI:2968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacampicillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin) AnnotationAssertion( "A complex mixture of related natural products isolated from the fermentation broth of a strain of Actinoplanes teichomyceticus comprising five major components (teicoplanin A2-1 through A2-5), a hydrolysis component (teicoplanin A3-1), and four minor components (teicoplanin RS-1 through RS-4). An antibiotic with a similar spectrum of activity to vancomycin, it is used to treat serious Gram-positive bacterial infections, including methicillin-resistant Staphylococcus aureus and Enterococcus faecalis.") AnnotationAssertion( "0") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61036-62-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:61036-62-2") AnnotationAssertion( "DrugBank:DB06149") AnnotationAssertion( "KEGG:C15820") AnnotationAssertion( "KEGG:D02142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1416858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24506456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24693468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25190719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25218156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25224001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25358800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25616054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25726436") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8196734") AnnotationAssertion( "Wikipedia:Teicoplanin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Targocid") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic 8327A") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "teicoplanin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "teicoplanina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teicoplanine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "teicoplaninum") AnnotationAssertion( "CHEBI:29687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (telithromycin) AnnotationAssertion( "0") AnnotationAssertion( "C43H65N5O10") AnnotationAssertion( "InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29+,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1") AnnotationAssertion( "LJVAJPDWBABPEJ-MMEUOAQYSA-N") AnnotationAssertion( "812.00390") AnnotationAssertion( "811.47314") AnnotationAssertion( "C[C@@]12[C@](N(C(O1)=O)CCCCN3C=C(N=C3)C=4C=CC=NC4)([C@@H](C)C(=O)[C@H](C)C[C@](OC)(C)[C@@H]([C@H](C([C@](C(O[C@@H]2CC)=O)(C)[H])=O)C)O[C@]5([C@H](O)[C@@H](N(C)C)C[C@H](O5)C)[H])[H]") AnnotationAssertion( "CHEBI:46029") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:191114-48-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2581") AnnotationAssertion( "KEGG:C12009") AnnotationAssertion( "KEGG:D01078") AnnotationAssertion( "PDBeChem:TEL") AnnotationAssertion(Annotation( "PDBeChem") "TELITHROMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Telithromycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside") AnnotationAssertion(Annotation( "DrugCentral") "HMR 3647") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HMR-3647") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HMR3647") AnnotationAssertion(Annotation( "DrugCentral") "RU 66647") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RU-66647") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RU66647") AnnotationAssertion( "CHEBI:29688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telithromycin") SubClassOf( ) # Class: (thiostrepton) AnnotationAssertion( "A heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent.") AnnotationAssertion( "0") AnnotationAssertion( "C72H85N19O18S5") AnnotationAssertion( "InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1") AnnotationAssertion( "NSFFHOGKXHRQEW-AIHSUZKVSA-N") AnnotationAssertion( "1664.88700") AnnotationAssertion( "1663.49235") AnnotationAssertion( "[H][C@]12N=C(CC[C@@]11NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@@H](N[C@@H]3C=Cc4c(cc(nc4[C@H]3O)C(=O)O[C@H](C)[C@H](NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\\C(NC(=O)[C@@H](NC(=O)c3csc1n3)[C@@H](C)O)=C\\C)[C@](C)(O)[C@@H](C)O)c1nc2cs1)[C@H](C)O)[C@@H](C)CC)c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1393-48-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1393-48-2") AnnotationAssertion( "KEGG:C12054") AnnotationAssertion( "KEGG:D06111") AnnotationAssertion( "KNApSAcK:C00000753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16076225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21107477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21323347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21365012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21620902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21903609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21908407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22049175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22108865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22271891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22353937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22357874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391527") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7390758") AnnotationAssertion( "VSDB:3007") AnnotationAssertion( "Wikipedia:Thiostrepton") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiostrepton") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:29693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiostrepton") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tylactone) AnnotationAssertion( "A 16-membererd macrolide that is the aglycone of the antibiotic 5-O-beta-D-mycaminosyltylactone.") AnnotationAssertion( "0") AnnotationAssertion( "C23H38O5") AnnotationAssertion( "InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1") AnnotationAssertion( "YJSXTLYNFBFHAT-HJOMEYPASA-N") AnnotationAssertion( "394.54480") AnnotationAssertion( "394.27192") AnnotationAssertion( "CC[C@H]1C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O") AnnotationAssertion( "CHEBI:76805") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74758-60-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74758-60-4") AnnotationAssertion( "KEGG:C12000") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-15948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3733529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6511663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6735923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6833128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7118724") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5765520") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R,5S,6S,7S,9R,11E,13E,15S,16R)-7,16-diethyl-4,6-dihydroxy-5,9,13,15-tetramethyloxacyclohexadeca-11,13-diene-2,10-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tylactone") AnnotationAssertion(Annotation( "UniProt") "tylactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "20-Deoxo-12,13-desepoxy-12,13-dehydrorosaranolide") AnnotationAssertion(Annotation( "ChemIDplus") "20-Dsdr") AnnotationAssertion(Annotation( "ChemIDplus") "20-deoxo-23-deoxytylonolide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protylonolide") AnnotationAssertion( "CHEBI:29700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tylactone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Zinc gluconate) AnnotationAssertion( "0") AnnotationAssertion( "2C6H11O7.Zn") AnnotationAssertion( "C12H22O14Zn") AnnotationAssertion( "InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1") AnnotationAssertion( "WHMDKBIGKVEYHS-IYEMJOQQSA-L") AnnotationAssertion( "455.691") AnnotationAssertion( "454.03010") AnnotationAssertion( "OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)C(=O)[O-])O.[Zn+2].OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)C(=O)[O-])O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4468-02-4") AnnotationAssertion( "KEGG:D02390") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zinc gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:29708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Zinc gluconate") SubClassOf( ) # Class: (baclofen) AnnotationAssertion( "A monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12ClNO2") AnnotationAssertion( "InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)") AnnotationAssertion( "KPYSYYIEGFHWSV-UHFFFAOYSA-N") AnnotationAssertion( "213.66100") AnnotationAssertion( "213.05566") AnnotationAssertion( "NCC(CC(O)=O)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2104494") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1134-47-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1134-47-0") AnnotationAssertion( "DrugBank:DB00181") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:282") AnnotationAssertion( "HMDB:HMDB0014327") AnnotationAssertion( "KEGG:D00241") AnnotationAssertion( "LINCS:LSM-5169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11772961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18682277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18824012") AnnotationAssertion( "Patent:NL6407755") AnnotationAssertion( "Patent:US3471548") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2104494") AnnotationAssertion( "Wikipedia:Baclofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-3-(4-chlorophenyl)butanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Baclofen") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-3-(4-chlorophenyl)butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-4-Amino-3-p-chlorophenylbutanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Baclofen") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baclofen") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baclofene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baclofeno") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baclofenum") AnnotationAssertion(Annotation( "ChemIDplus") "beta-(4-Chlorophenyl)gaba") AnnotationAssertion(Annotation( "ChemIDplus") "beta-(Aminomethyl)-4-chlorobenzenepropanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "beta-(Aminomethyl)-p-chlorohydrocinnamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "beta-(p-Chlorophenyl)-gamma-aminobutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-Amino-beta-(p-chlorophenyl)butyric acid") AnnotationAssertion( "CHEBI:2972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "baclofen") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barbiturate) AnnotationAssertion( "Conjugate base of barbituric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H3N2O3") AnnotationAssertion( "InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1") AnnotationAssertion( "HNYOPLTXPVRDBG-UHFFFAOYSA-M") AnnotationAssertion( "127.07820") AnnotationAssertion( "127.01492") AnnotationAssertion( "O=C1CC(=O)[N-]C(=O)N1") AnnotationAssertion( "CHEBI:13872") AnnotationAssertion( "CHEBI:22690") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:601777") AnnotationAssertion( "KEGG:C00813") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "barbiturate anion") AnnotationAssertion( "CHEBI:29745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbiturate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholate) AnnotationAssertion( "A bile acid anion that is the conjugate base of cholic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H39O5") AnnotationAssertion( "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1") AnnotationAssertion( "BHQCQFFYRZLCQQ-OELDTZBJSA-M") AnnotationAssertion( "407.56346") AnnotationAssertion( "407.28030") AnnotationAssertion( "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O") AnnotationAssertion( "CHEBI:11895") AnnotationAssertion( "CHEBI:13978") AnnotationAssertion( "CHEBI:20216") AnnotationAssertion( "CHEBI:23168") AnnotationAssertion( "CHEBI:57748") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3915750") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3915750") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate") AnnotationAssertion(Annotation( "UniProt") "cholate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate") AnnotationAssertion( "CHEBI:29747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ferulate) AnnotationAssertion( "A monocarboxylic acid anion obtained by the deprotonation of the carboxy group of ferulic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H9O4") AnnotationAssertion( "InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+") AnnotationAssertion( "KSEBMYQBYZTDHS-HWKANZROSA-M") AnnotationAssertion( "193.17606") AnnotationAssertion( "193.05063") AnnotationAssertion( "COc1cc(\\C=C\\C([O-])=O)ccc1O") AnnotationAssertion( "CHEBI:11848") AnnotationAssertion( "CHEBI:14259") AnnotationAssertion( "CHEBI:24029") AnnotationAssertion( "MetaCyc:FERULIC-ACID") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(E)-ferulate") AnnotationAssertion(Annotation( "ChEBI") "3-methoxy-4-hydroxy-trans-cinnamate") AnnotationAssertion( "CHEBI:29749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferulate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyazanide) AnnotationAssertion( "An inorganic anion that is the conjugate base of hydroxylamine, arising from deprotonation of the amino function.") AnnotationAssertion( "-1") AnnotationAssertion( "H2NO") AnnotationAssertion( "InChI=1S/H2NO/c1-2/h1-2H/q-1") AnnotationAssertion( "FHQRPERTLOUCMP-UHFFFAOYSA-N") AnnotationAssertion( "32.02202") AnnotationAssertion( "32.01419") AnnotationAssertion( "[NH-]O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1241774") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridohydroxidonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxyazanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[HONH](-)") AnnotationAssertion( "CHEBI:29772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyazanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminooxidanide) AnnotationAssertion( "-1") AnnotationAssertion( "H2NO") AnnotationAssertion( "InChI=1S/H2NO/c1-2/h1H2/q-1") AnnotationAssertion( "ZXKINMCYCKHYFR-UHFFFAOYSA-N") AnnotationAssertion( "32.02202") AnnotationAssertion( "32.01419") AnnotationAssertion( "[H]N([H])[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aminooxidanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azanolate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydridooxidonitrate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[H2NO](-)") AnnotationAssertion( "CHEBI:29773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminooxidanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitro group) AnnotationAssertion( "0") AnnotationAssertion( "NO2") AnnotationAssertion( "46.00550") AnnotationAssertion( "45.99290") AnnotationAssertion( "*[N+](=O)[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitro") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-NO2") AnnotationAssertion( "CHEBI:29785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitro group") SubClassOf( ) SubClassOf( ) # Class: (hydroperoxy group) AnnotationAssertion( "0") AnnotationAssertion( "HO2") AnnotationAssertion( "33.00674") AnnotationAssertion( "32.99765") AnnotationAssertion( "O(O[H])*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidanyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroperoxy") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-OOH") AnnotationAssertion( "CHEBI:29792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy group") SubClassOf( ) # Class: (glycolate) AnnotationAssertion( "A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O3") AnnotationAssertion( "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1") AnnotationAssertion( "AEMRFAOFKBGASW-UHFFFAOYSA-M") AnnotationAssertion( "75.04342") AnnotationAssertion( "75.00877") AnnotationAssertion( "OCC([O-])=O") AnnotationAssertion( "CHEBI:14348") AnnotationAssertion( "CHEBI:24388") AnnotationAssertion(Annotation( "Reaxys") "CAS:666-14-8") AnnotationAssertion( "DrugBank:DB03085") AnnotationAssertion( "KEGG:C00160") AnnotationAssertion( "MetaCyc:GLYCOLLATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22093610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22207577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22268146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22327578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22394389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22446032") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903689") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0008") AnnotationAssertion(Annotation( "UniProt") "glycolate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxyacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:29805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycolate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fumarate(2-)) AnnotationAssertion( "A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-)") AnnotationAssertion( "-2") AnnotationAssertion( "C4H2O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+") AnnotationAssertion( "VZCYOOQTPOCHFL-OWOJBTEDSA-L") AnnotationAssertion( "114.05628") AnnotationAssertion( "113.99641") AnnotationAssertion( "[O-]C(=O)\\C=C\\C([O-])=O") AnnotationAssertion( "CHEBI:14284") AnnotationAssertion( "CHEBI:24122") AnnotationAssertion( "CHEBI:42511") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1861276") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-42-7") AnnotationAssertion( "DrugBank:DB01677") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325288") AnnotationAssertion( "KEGG:C00122") AnnotationAssertion( "MetaCyc:FUM") AnnotationAssertion( "PDBeChem:FUM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15618158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16857679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22405071") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1861276") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0111") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-but-2-enedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2E)-but-2-enedioate") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-2-butenedioic acid, ion(2-)") AnnotationAssertion(Annotation( "PDBeChem") "FUMARATE") AnnotationAssertion(Annotation( "UniProt") "fumarate") AnnotationAssertion( "CHEBI:29806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fumarate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycyrrhizinate(3-)) AnnotationAssertion( "A tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid.") AnnotationAssertion( "-3") AnnotationAssertion( "C42H59O16") AnnotationAssertion( "InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1") AnnotationAssertion( "LPLVUJXQOOQHMX-QWBHMCJMSA-K") AnnotationAssertion( "819.90826") AnnotationAssertion( "819.38196") AnnotationAssertion( "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)C([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O") AnnotationAssertion( "CHEBI:14367") AnnotationAssertion( "CHEBI:24419") AnnotationAssertion( "KEGG:C02284") AnnotationAssertion( "KEGG:D00157") AnnotationAssertion( "KNApSAcK:C00003522") AnnotationAssertion( "MetaCyc:GLYCYRRHIZINATE") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhizic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhizin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhizinate") AnnotationAssertion(Annotation( "ChEBI") "glycyrrhizin") AnnotationAssertion(Annotation( "UniProt") "glycyrrhizin") AnnotationAssertion( "CHEBI:29807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycyrrhizinate(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mannitol) AnnotationAssertion( "A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6") AnnotationAssertion( "182.172") AnnotationAssertion( "182.07904") AnnotationAssertion( "CHEBI:14574") AnnotationAssertion( "CHEBI:25163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24323504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24374122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24861101") AnnotationAssertion( "Wikipedia:Mannitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mannitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:29864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mannitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenite(3-)) AnnotationAssertion( "An arsenite ion resulting from the removal of all three protons from the hydroxy groups of arsenous acid.") AnnotationAssertion( "-3") AnnotationAssertion( "AsO3") AnnotationAssertion( "InChI=1S/AsO3/c2-1(3)4/q-3") AnnotationAssertion( "OWTFKEBRIAXSMO-UHFFFAOYSA-N") AnnotationAssertion( "122.91980") AnnotationAssertion( "122.90798") AnnotationAssertion( "[O-][As]([O-])[O-]") AnnotationAssertion( "CHEBI:13857") AnnotationAssertion( "CHEBI:2846") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15502-74-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15502-74-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25868") AnnotationAssertion( "KEGG:C06697") AnnotationAssertion( "PDBeChem:AST") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arsenite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arsorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidoarsenate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxoarsenate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxoarsenate(III)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ARSENITE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arsenite") AnnotationAssertion(Annotation( "IUPAC") "AsO3(3-)") AnnotationAssertion(Annotation( "IUPAC") "[AsO3](3-)") AnnotationAssertion( "CHEBI:29866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenite(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphosphoric acid) AnnotationAssertion( "An acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid.") AnnotationAssertion( "0") AnnotationAssertion( "H4O7P2") AnnotationAssertion( "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)") AnnotationAssertion( "XPPKVPWEQAFLFU-UHFFFAOYSA-N") AnnotationAssertion( "177.97508") AnnotationAssertion( "177.94323") AnnotationAssertion( "OP(O)(=O)OP(O)(O)=O") AnnotationAssertion( "CHEBI:45067") AnnotationAssertion( "CHEBI:8683") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2466-09-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2466-09-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2466-09-3") AnnotationAssertion( "DrugBank:DB04160") AnnotationAssertion( "ECMDB:ECMDB04142") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82619") AnnotationAssertion( "KEGG:C00013") AnnotationAssertion( "KNApSAcK:C00019561") AnnotationAssertion( "PDBeChem:PPV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6291941") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3942075") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,5-dihydrido-2,4-dihydroxido-2,4-dioxido-1,3,5-trioxy-2,4-diphosphy-[5]catena") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphosphoric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diphosphoric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mu-oxido-bis(dihydroxidooxidophosphorus)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Diphosphorsaeure") AnnotationAssertion(Annotation( "IUPAC") "H4P2O7") AnnotationAssertion(Annotation( "PDBeChem") "PYROPHOSPHATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrophosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrophosphoric acid") AnnotationAssertion(Annotation( "ChEBI") "Pyrophosphorsaeure") AnnotationAssertion(Annotation( "IUPAC") "[(HO)2P(O)OP(O)(OH)2]") AnnotationAssertion(Annotation( "ChEBI") "acide diphosphorique") AnnotationAssertion( "CHEBI:29888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphoric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiol group) AnnotationAssertion( "0") AnnotationAssertion( "HS") AnnotationAssertion( "33.074") AnnotationAssertion( "32.97990") AnnotationAssertion( "*S[H]") AnnotationAssertion( "CHEBI:26821") AnnotationAssertion( "CHEBI:29916") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfanyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiol") AnnotationAssertion(Annotation( "UniProt") "thiol group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-SH") AnnotationAssertion(Annotation( "IUPAC") "HS-") AnnotationAssertion(Annotation( "ChEBI") "Mercaptogruppe") AnnotationAssertion(Annotation( "ChEBI") "Merkaptogruppe") AnnotationAssertion(Annotation( "ChEBI") "Sulfhydrylgruppe") AnnotationAssertion(Annotation( "ChEBI") "Thiolgruppe") AnnotationAssertion(Annotation( "ChEBI") "mercapto group") AnnotationAssertion(Annotation( "ChEBI") "sulfhydryl group") AnnotationAssertion(Annotation( "ChEBI") "sulphydryl group") AnnotationAssertion( "CHEBI:29917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiol group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrosulfide) AnnotationAssertion( "-1") AnnotationAssertion( "HS") AnnotationAssertion( "InChI=1S/H2S/h1H2/p-1") AnnotationAssertion( "RWSOTUBLDIXVET-UHFFFAOYSA-M") AnnotationAssertion( "33.07394") AnnotationAssertion( "32.98044") AnnotationAssertion( "[S-][H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15035-72-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15035-72-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:24766") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(sulfide)(1-)") AnnotationAssertion(Annotation( "IUPAC") "hydrosulfide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HS anion") AnnotationAssertion(Annotation( "IUPAC") "HS(-)") AnnotationAssertion(Annotation( "UniProt") "hydrogen sulfide") AnnotationAssertion( "CHEBI:29919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrosulfide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfo group) AnnotationAssertion( "0") AnnotationAssertion( "HO3S") AnnotationAssertion( "81.07214") AnnotationAssertion( "80.96464") AnnotationAssertion( "S(=O)(O)(*)=O") AnnotationAssertion( "PDBeChem:SFO") AnnotationAssertion(Annotation( "PDBeChem") "SULFO GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxydioxo-lambda(6)-sulfanyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxysulfonyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfo") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-S(O)2(OH)") AnnotationAssertion( "CHEBI:29922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfo group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogenselenite) AnnotationAssertion( "-1") AnnotationAssertion( "HO3Se") AnnotationAssertion( "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1") AnnotationAssertion( "MCAHWIHFGHIESP-UHFFFAOYSA-M") AnnotationAssertion( "127.96614") AnnotationAssertion( "128.90964") AnnotationAssertion( "O[Se]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20638-10-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164165") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidoselenate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HSeO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[SeO2(OH)](-)") AnnotationAssertion(Annotation( "ChemIDplus") "hydrogen selenite") AnnotationAssertion(Annotation( "IUPAC") "hydrogenselenite(1-)") AnnotationAssertion( "CHEBI:29924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenselenite") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysine residue) AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O") AnnotationAssertion( "128.17236") AnnotationAssertion( "128.09496") AnnotationAssertion( "C([C@@H](C(*)=O)N*)CCCN") AnnotationAssertion( "RESID:AA0012") AnnotationAssertion(Annotation( "JCBN") "L-lysine residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "-Lys-") AnnotationAssertion(Annotation( "JCBN") "K") AnnotationAssertion(Annotation( "RESID") "L-lysine") AnnotationAssertion(Annotation( "JCBN") "L-lysine base residue") AnnotationAssertion(Annotation( "ChEBI") "L-lysyl") AnnotationAssertion(Annotation( "JCBN") "Lys") AnnotationAssertion( "CHEBI:29967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysine residue") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-lysine residue) AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O") AnnotationAssertion( "128.17236") AnnotationAssertion( "128.09496") AnnotationAssertion( "C([C@H](C(*)=O)N*)CCCN") AnnotationAssertion(Annotation( "JCBN") "D-lysine residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "-D-Lys-") AnnotationAssertion(Annotation( "JCBN") "D-Lys") AnnotationAssertion(Annotation( "JCBN") "D-lysine base residue") AnnotationAssertion(Annotation( "JCBN") "DLys") AnnotationAssertion( "CHEBI:29968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysine residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysinium residue) AnnotationAssertion( "+1") AnnotationAssertion( "C6H13N2O") AnnotationAssertion( "129.180") AnnotationAssertion( "129.10279") AnnotationAssertion( "C([C@@H](C(*)=O)N*)CCC[NH3+]") AnnotationAssertion(Annotation( "JCBN") "L-lysinium residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-lysine residue") AnnotationAssertion(Annotation( "ChEBI") "LysH(+)") AnnotationAssertion( "CHEBI:29969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysinium residue") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-lysinium residue) AnnotationAssertion( "+1") AnnotationAssertion( "C6H13N2O") AnnotationAssertion( "129.18030") AnnotationAssertion( "129.10279") AnnotationAssertion( "C([C@H](C(*)=O)N*)CCC[NH3+]") AnnotationAssertion(Annotation( "JCBN") "D-lysinium residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-LysH(+)") AnnotationAssertion( "CHEBI:29970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysinium residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-VKHMYHEASA-M") AnnotationAssertion( "146.12136") AnnotationAssertion( "146.04588") AnnotationAssertion( "[NH3+][C@@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:13107") AnnotationAssertion( "CHEBI:21301") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11070-68-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:936654") AnnotationAssertion( "MetaCyc:GLT") AnnotationAssertion(Annotation( "JCBN") "L-glutamate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen L-glutamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammoniopentanedioate") AnnotationAssertion(Annotation( "ChEBI") "L-glutamate") AnnotationAssertion(Annotation( "UniProt") "L-glutamate") AnnotationAssertion(Annotation( "JCBN") "L-glutamic acid monoanion") AnnotationAssertion(Annotation( "ChemIDplus") "L-glutamic acid, ion(1-)") AnnotationAssertion( "CHEBI:29985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of D-glutamic acid, having anionic carboxy groups and a cationic amino group") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-GSVOUGTGSA-M") AnnotationAssertion( "146.12136") AnnotationAssertion( "146.04588") AnnotationAssertion( "[NH3+][C@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:12979") AnnotationAssertion( "CHEBI:21022") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8319427") AnnotationAssertion( "MetaCyc:D-GLT") AnnotationAssertion(Annotation( "JCBN") "D-glutamate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen D-glutamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammoniopentanedioate") AnnotationAssertion(Annotation( "UniProt") "D-glutamate") AnnotationAssertion(Annotation( "JCBN") "D-glutamic acid monoanion") AnnotationAssertion( "CHEBI:29986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutamate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion that is the conjugate base of glutamate(1-).") AnnotationAssertion( "-2") AnnotationAssertion( "C5H7NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2") AnnotationAssertion( "WHUUTDBJXJRKMK-UHFFFAOYSA-L") AnnotationAssertion( "145.11342") AnnotationAssertion( "145.03860") AnnotationAssertion( "NC(CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4134100") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327903") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4134100") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminopentanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glutamate") AnnotationAssertion(Annotation( "JCBN") "glutamate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "glutamic acid dianion") AnnotationAssertion( "CHEBI:29987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamate(2-)) AnnotationAssertion( "An L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H7NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-VKHMYHEASA-L") AnnotationAssertion( "145.11342") AnnotationAssertion( "145.03860") AnnotationAssertion( "N[C@@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327905") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminopentanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glutamate") AnnotationAssertion(Annotation( "JCBN") "L-glutamate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "L-glutamic acid dianion") AnnotationAssertion( "CHEBI:29988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C5H7NO4") AnnotationAssertion( "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1") AnnotationAssertion( "WHUUTDBJXJRKMK-GSVOUGTGSA-L") AnnotationAssertion( "145.11342") AnnotationAssertion( "145.03860") AnnotationAssertion( "N[C@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8143000") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327904") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-aminopentanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glutamate") AnnotationAssertion(Annotation( "JCBN") "D-glutamate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "D-glutamic acid dianion") AnnotationAssertion( "CHEBI:29989") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-aspartate(1-)) AnnotationAssertion( "An aspartate(1-) that is the conjugate base of D-aspartic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H6NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-UWTATZPHSA-M") AnnotationAssertion( "132.09478") AnnotationAssertion( "132.03023") AnnotationAssertion( "[NH3+][C@H](CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:12918") AnnotationAssertion( "CHEBI:20919") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8316944") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8316944") AnnotationAssertion(Annotation( "JCBN") "D-aspartate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen D-aspartate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammoniobutanedioate") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-ammoniosuccinate") AnnotationAssertion(Annotation( "UniProt") "D-aspartate") AnnotationAssertion(Annotation( "JCBN") "D-aspartic acid monoanion") AnnotationAssertion( "CHEBI:29990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-aspartate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-aspartate(1-)) AnnotationAssertion( "An aspartate(1-) that is the conjugate base of L-aspartic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H6NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-REOHCLBHSA-M") AnnotationAssertion( "132.09478") AnnotationAssertion( "132.03023") AnnotationAssertion( "[NH3+][C@@H](CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:13085") AnnotationAssertion( "CHEBI:21244") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327374") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15801578") AnnotationAssertion(Annotation( "JCBN") "L-aspartate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen L-aspartate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammoniobutanedioate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammoniosuccinate") AnnotationAssertion(Annotation( "ChEBI") "L-aspartate") AnnotationAssertion(Annotation( "UniProt") "L-aspartate") AnnotationAssertion(Annotation( "JCBN") "L-aspartic acid monoanion") AnnotationAssertion( "CHEBI:29991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-aspartate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-aspartate(2-)) AnnotationAssertion( "An aspartate(2-) that is the conjugate base of L-aspartate(1-).") AnnotationAssertion( "-2") AnnotationAssertion( "C4H5NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-REOHCLBHSA-L") AnnotationAssertion( "131.08684") AnnotationAssertion( "131.02295") AnnotationAssertion( "N[C@@H](CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4133557") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327367") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4133557") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminobutanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-aspartate") AnnotationAssertion(Annotation( "JCBN") "L-aspartate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-aminosuccinate") AnnotationAssertion(Annotation( "JCBN") "L-aspartic acid dianion") AnnotationAssertion( "CHEBI:29993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-aspartate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-aspartate(2-)) AnnotationAssertion( "An aspartate(2-) that is the conjugate base of D-aspartate(1-).") AnnotationAssertion( "-2") AnnotationAssertion( "C4H5NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1") AnnotationAssertion( "CKLJMWTZIZZHCS-UWTATZPHSA-L") AnnotationAssertion( "131.08684") AnnotationAssertion( "131.02295") AnnotationAssertion( "N[C@H](CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327368") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14495011") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-aminobutanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-aspartate") AnnotationAssertion(Annotation( "JCBN") "D-aspartate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-aminosuccinate") AnnotationAssertion(Annotation( "JCBN") "D-aspartic acid dianion") AnnotationAssertion( "CHEBI:29994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-aspartate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aspartate(2-)) AnnotationAssertion( "A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H5NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2") AnnotationAssertion( "CKLJMWTZIZZHCS-UHFFFAOYSA-L") AnnotationAssertion( "131.08684") AnnotationAssertion( "131.02295") AnnotationAssertion( "NC(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminobutanedioate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aspartate") AnnotationAssertion(Annotation( "JCBN") "aspartate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-aminosuccinate") AnnotationAssertion(Annotation( "JCBN") "aspartic acid dianion") AnnotationAssertion( "CHEBI:29995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beclomethasone) AnnotationAssertion( "A 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29ClO5") AnnotationAssertion( "InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "NBMKJKDGKREAPL-DVTGEIKXSA-N") AnnotationAssertion( "408.91536") AnnotationAssertion( "408.17035") AnnotationAssertion( "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5640546") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4419-39-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4419-39-0") AnnotationAssertion( "DrugBank:DB00394") AnnotationAssertion( "KEGG:C06842") AnnotationAssertion( "KEGG:D07495") AnnotationAssertion( "Patent:GB912378") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5640546") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(11beta,16beta)-9-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Beclomethasone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "9alpha-chloro-16beta-methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "beclometasona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "beclometasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "beclometasonum") AnnotationAssertion( "CHEBI:3001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beclomethasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O4") AnnotationAssertion( "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2") AnnotationAssertion( "KDYFGRWQOYBRFD-UHFFFAOYSA-L") AnnotationAssertion( "116.07216") AnnotationAssertion( "116.01206") AnnotationAssertion( "[O-]C(=O)CCC([O-])=O") AnnotationAssertion( "CHEBI:15125") AnnotationAssertion( "CHEBI:22941") AnnotationAssertion( "CHEBI:26803") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1863859") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-14-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240255") AnnotationAssertion( "MetaCyc:SUC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1863859") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0312") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)OOC-CH2-CH2-COO(-)") AnnotationAssertion(Annotation( "ChemIDplus") "butanedioic acid, ion(2-)") AnnotationAssertion(Annotation( "UniProt") "succinate") AnnotationAssertion( "CHEBI:30031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ferric ferrocyanide) AnnotationAssertion( "0") AnnotationAssertion( "C18Fe7N18") AnnotationAssertion( "InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3") AnnotationAssertion( "DNMNDNSFJMUUFM-UHFFFAOYSA-N") AnnotationAssertion( "859.22892") AnnotationAssertion( "859.59988") AnnotationAssertion( "[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14038-43-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1093743") AnnotationAssertion(Annotation( "ChemIDplus") "ferric ferrocyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) hexacyanidoferrate(4-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(III) hexacyanidoferrate(II)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Berliner Blau") AnnotationAssertion(Annotation( "IUPAC") "Fe4[Fe(CN)6]3") AnnotationAssertion(Annotation( "ChEBI") "Preussischblau") AnnotationAssertion(Annotation( "ChemIDplus") "Prussian Blue") AnnotationAssertion(Annotation( "ChEBI") "Turnbulls Blau") AnnotationAssertion(Annotation( "ChemIDplus") "iron(3+) ferrocyanide") AnnotationAssertion(Annotation( "IUPAC") "iron(3+) hexacyanoferrate(4-)") AnnotationAssertion(Annotation( "IUPAC") "iron(III) hexacyanoferrate(II)") AnnotationAssertion( "CHEBI:30069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferric ferrocyanide") SubClassOf( ) # Class: (guanidinium) AnnotationAssertion( "+1") AnnotationAssertion( "CH6N3") AnnotationAssertion( "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1") AnnotationAssertion( "ZRALSGWEFCBTJO-UHFFFAOYSA-O") AnnotationAssertion( "60.07856") AnnotationAssertion( "60.05562") AnnotationAssertion( "NC(N)=[NH2+]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1902006") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:239627") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "[C(NH2)3](+)") AnnotationAssertion(Annotation( "IUPAC") "diaminomethaniminium") AnnotationAssertion(Annotation( "UniProt") "guanidine") AnnotationAssertion( "CHEBI:30087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanidinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O2") AnnotationAssertion( "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1") AnnotationAssertion( "QTBSBXVTEAMEQO-UHFFFAOYSA-M") AnnotationAssertion( "59.04402") AnnotationAssertion( "59.01385") AnnotationAssertion( "CC([O-])=O") AnnotationAssertion( "CHEBI:13704") AnnotationAssertion( "CHEBI:22165") AnnotationAssertion( "CHEBI:40480") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1901470") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-50-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-50-1") AnnotationAssertion( "DrugBank:DB03166") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1379") AnnotationAssertion( "KEGG:C00033") AnnotationAssertion( "MetaCyc:ACET") AnnotationAssertion( "PDBeChem:ACT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22211106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371380") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1901470") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0050") AnnotationAssertion( "Wikipedia:Acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetate") AnnotationAssertion(Annotation( "UniProt") "acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ACETATE ION") AnnotationAssertion(Annotation( "ChEBI") "Azetat") AnnotationAssertion(Annotation( "IUPAC") "CH3-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "Ethanoat") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "MeCO2 anion") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "ethanoate") AnnotationAssertion( "CHEBI:30089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diazene) AnnotationAssertion( "0") AnnotationAssertion( "H2N2") AnnotationAssertion( "InChI=1S/H2N2/c1-2/h1-2H") AnnotationAssertion( "RAABOESOVLLHRU-UHFFFAOYSA-N") AnnotationAssertion( "30.02936") AnnotationAssertion( "30.02180") AnnotationAssertion( "N=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3618-05-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3618-05-1") AnnotationAssertion( "KEGG:C05360") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Diimide") AnnotationAssertion(Annotation( "IUPAC") "HN=NH") AnnotationAssertion( "CHEBI:30096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diazenide) AnnotationAssertion( "-1") AnnotationAssertion( "HN2") AnnotationAssertion( "InChI=1S/HN2/c1-2/h1H/q-1") AnnotationAssertion( "XSCXGOPPNHTWEF-UHFFFAOYSA-N") AnnotationAssertion( "29.02142") AnnotationAssertion( "29.01452") AnnotationAssertion( "N=[N-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazenide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "N=NH(-)") AnnotationAssertion( "CHEBI:30103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazenide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azo group) AnnotationAssertion( "0") AnnotationAssertion( "N2") AnnotationAssertion( "28.01348") AnnotationAssertion( "28.00615") AnnotationAssertion( "N(=N/*)\\*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazenediyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-N=N-") AnnotationAssertion(Annotation( "IUPAC") "azo") AnnotationAssertion(Annotation( "IUPAC") "diazene-1,2-diyl") AnnotationAssertion( "CHEBI:30106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azo group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benazepril) AnnotationAssertion( "A benzazepine that is benazeprilat in which the carboxy group of the 2-amino-4-phenylbutanoic acid moiety has been converted to the corresponding ethyl ester. It is used (generally as its hydrochloride salt) as a prodrug for the angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28N2O5") AnnotationAssertion( "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1") AnnotationAssertion( "XPCFTKFZXHTYIP-PMACEKPBSA-N") AnnotationAssertion( "424.48950") AnnotationAssertion( "424.19982") AnnotationAssertion( "CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(O)=O)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86541-75-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86541-75-5") AnnotationAssertion( "DrugBank:DB00542") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:299") AnnotationAssertion( "HMDB:HMDB0014682") AnnotationAssertion( "KEGG:C06843") AnnotationAssertion( "KEGG:D07499") AnnotationAssertion( "LINCS:LSM-5609") AnnotationAssertion( "MetaCyc:CPD-15329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25224804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25738503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25784709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25912588") AnnotationAssertion( "Patent:EP72352") AnnotationAssertion( "Patent:US4410520") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4302258") AnnotationAssertion( "Wikipedia:Benazepril") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benazepril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3S)-3-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benazepril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benazeprilum") AnnotationAssertion( "CHEBI:3011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benazepril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium trichloride) AnnotationAssertion( "0") AnnotationAssertion( "AlCl3") AnnotationAssertion( "InChI=1S/Al.3ClH/h;3*1H/q+3;;;/p-3") AnnotationAssertion( "VSCWAEJMTAWNJL-UHFFFAOYSA-K") AnnotationAssertion( "133.33964") AnnotationAssertion( "131.88810") AnnotationAssertion( "Cl[Al](Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7446-70-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7446-70-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1876") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium trichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(3+) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(III) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloridoaluminium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloroalumane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "AlCl3") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum chloride anhydrous") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Aluminum trichloride") AnnotationAssertion(Annotation( "IUPAC") "[AlCl3]") AnnotationAssertion( "CHEBI:30114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium trichloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bendroflumethiazide) AnnotationAssertion( "A sulfonamide consisting of 7-sulfamoyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by a trifluoromethyl group and that at position 3 is substituted by a benzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14F3N3O4S2") AnnotationAssertion( "InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)") AnnotationAssertion( "HDWIHXWEUNVBIY-UHFFFAOYSA-N") AnnotationAssertion( "421.41500") AnnotationAssertion( "421.03778") AnnotationAssertion( "NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F") AnnotationAssertion( "CHEBI:615239") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:373316") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73-48-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73-48-3") AnnotationAssertion( "DrugBank:DB00436") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:305") AnnotationAssertion( "KEGG:C07758") AnnotationAssertion( "KEGG:D00650") AnnotationAssertion( "LINCS:LSM-1816") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19056282") AnnotationAssertion( "Patent:GB863474") AnnotationAssertion( "Patent:US3392168") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:373316") AnnotationAssertion( "Wikipedia:Bendroflumethiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bendroflumethiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "bendrofluazide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bendroflumethiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bendroflumethiazidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bendroflumetiazida") AnnotationAssertion(Annotation( "ChemIDplus") "benzhydroflumethiazide") AnnotationAssertion( "CHEBI:3013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bendroflumethiazide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium atom) AnnotationAssertion( "0") AnnotationAssertion( "Li") AnnotationAssertion( "InChI=1S/Li") AnnotationAssertion( "WHXSMMKQMYFTQS-UHFFFAOYSA-N") AnnotationAssertion( "6.94100") AnnotationAssertion( "7.01600") AnnotationAssertion( "[Li]") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7439-93-2") AnnotationAssertion( "WebElements:Li") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3Li") AnnotationAssertion(Annotation( "IUPAC") "Li") AnnotationAssertion(Annotation( "ChEBI") "Lithium") AnnotationAssertion(Annotation( "ChEBI") "lithium") AnnotationAssertion(Annotation( "ChEBI") "litio") AnnotationAssertion( "CHEBI:30145") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium atom") SubClassOf( ) # Class: (perborate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "H4B2O8") AnnotationAssertion( "InChI=1S/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2") AnnotationAssertion( "PNIJRIIGBGFYHF-UHFFFAOYSA-N") AnnotationAssertion( "153.64896") AnnotationAssertion( "154.01032") AnnotationAssertion( "O[B-]1(O)OO[B-](O)(O)OO1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101759") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrahydroxidodi-mu-peroxido-diborate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "[(OH)2B(mu-OO)2B(OH)2](2-)") AnnotationAssertion(Annotation( "IUPAC") "[B2(O2)2(OH)4](2-)") AnnotationAssertion(Annotation( "IUPAC") "perborate") AnnotationAssertion( "CHEBI:30175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perborate(2-)") SubClassOf( ) # Class: (sodium perborate) AnnotationAssertion( "0") AnnotationAssertion( "B2H4Na2O8") AnnotationAssertion( "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1") AnnotationAssertion( "JBUKJLNBQDQXLI-UHFFFAOYSA-N") AnnotationAssertion( "199.62800") AnnotationAssertion( "199.98877") AnnotationAssertion( "[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15120-21-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:121732") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium perborate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium tetrahydroxidodi-mu-peroxido-diborate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Na2[B2(O2)2(OH)4]") AnnotationAssertion( "CHEBI:30178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium perborate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium oxide) AnnotationAssertion( "0") AnnotationAssertion( "Al2O3") AnnotationAssertion( "101.961") AnnotationAssertion( "101.94782") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1344-28-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1344-28-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:11099") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(III) oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dialuminium trioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Al2O3") AnnotationAssertion(Annotation( "ChEBI") "Aluminiumoxid") AnnotationAssertion(Annotation( "ChEBI") "Tonerde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alumina") AnnotationAssertion(Annotation( "ChemIDplus") "aluminum oxide") AnnotationAssertion( "CHEBI:30187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium oxide") SubClassOf( ) # Class: (phosphorus(.)) AnnotationAssertion( "0") AnnotationAssertion( "P") AnnotationAssertion( "InChI=1S/P") AnnotationAssertion( "OAICVXFJPJFONN-UHFFFAOYSA-N") AnnotationAssertion( "30.97376") AnnotationAssertion( "30.97376") AnnotationAssertion( "[P]") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7723-14-0") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monophosphorus") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phosphorus(.)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "P(.)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phosphorus atom") AnnotationAssertion( "CHEBI:30207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus(.)") SubClassOf( ) # Class: (helium atom) AnnotationAssertion( "0") AnnotationAssertion( "He") AnnotationAssertion( "InChI=1S/He") AnnotationAssertion( "SWQJXJOGLNCZEY-UHFFFAOYSA-N") AnnotationAssertion( "4.00260") AnnotationAssertion( "4.00260") AnnotationAssertion( "[He]") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-59-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4262") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16294") AnnotationAssertion( "WebElements:He") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "helium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2He") AnnotationAssertion(Annotation( "IUPAC") "He") AnnotationAssertion(Annotation( "ChEBI") "Helium") AnnotationAssertion(Annotation( "ChEBI") "helio") AnnotationAssertion(Annotation( "ChEBI") "helium") AnnotationAssertion( "CHEBI:30217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "helium atom") SubClassOf( ) SubClassOf( ) # Class: (benzbromarone) AnnotationAssertion( "1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication.") AnnotationAssertion( "0") AnnotationAssertion( "C17H12Br2O3") AnnotationAssertion( "InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3") AnnotationAssertion( "WHQCHUCQKNIQEC-UHFFFAOYSA-N") AnnotationAssertion( "424.08338") AnnotationAssertion( "421.91532") AnnotationAssertion( "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:273668") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3562-84-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:3562-84-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:318") AnnotationAssertion( "KEGG:D01056") AnnotationAssertion( "LINCS:LSM-2239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18636784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26693855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26792818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27391386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28131653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28202260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7661033") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone") AnnotationAssertion(Annotation( "KEGG_DRUG") "Benzbromarone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone") AnnotationAssertion(Annotation( "KEGG_DRUG") "Uroleap (TN)") AnnotationAssertion( "CHEBI:3023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzbromarone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linoleate) AnnotationAssertion( "An octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H31O2") AnnotationAssertion( "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-") AnnotationAssertion( "OYHQOLUKZRVURQ-HZJYTTRNSA-M") AnnotationAssertion( "279.43754") AnnotationAssertion( "279.23295") AnnotationAssertion( "CCCCC\\C=C/C\\C=C/CCCCCCCC([O-])=O") AnnotationAssertion( "CHEBI:12272") AnnotationAssertion( "CHEBI:14515") AnnotationAssertion( "CHEBI:20826") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4139597") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1509-85-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:667201") AnnotationAssertion( "KEGG:C01595") AnnotationAssertion( "MetaCyc:LINOLEIC_ACID") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4139597") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z)-octadeca-9,12-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)") AnnotationAssertion(Annotation( "UniProt") "(9Z,12Z)-octadecadienoate") AnnotationAssertion(Annotation( "ChemIDplus") "(Z,Z)-9,12-octadecadienoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "cis,cis-9,12-octadecadienoate") AnnotationAssertion(Annotation( "ChEBI") "cis,cis-linoleate") AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(9,12)-octadecadienoate") AnnotationAssertion(Annotation( "ChemIDplus") "linoleic acid, ion(1-)") AnnotationAssertion( "CHEBI:30245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linoleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentacarbonyliron) AnnotationAssertion( "0") AnnotationAssertion( "C5FeO5") AnnotationAssertion( "InChI=1S/5CO.Fe/c5*1-2;") AnnotationAssertion( "FYOFOKCECDGJBF-UHFFFAOYSA-N") AnnotationAssertion( "195.89550") AnnotationAssertion( "195.90951") AnnotationAssertion( "[O]#C[Fe](C#[O])(C#[O])(C#[O])C#[O]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13463-40-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13463-40-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3567") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3568") AnnotationAssertion( "MolBase:49") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentacarbonyliron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentacarbonyliron(0)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[Fe(CO)5]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iron pentacarbonyl") AnnotationAssertion( "CHEBI:30251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentacarbonyliron") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiocarbonyl group) AnnotationAssertion( "0") AnnotationAssertion( "CS") AnnotationAssertion( "44.07670") AnnotationAssertion( "43.97207") AnnotationAssertion( "S=C(*)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbonothioyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiocarbonyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") ">C=S") AnnotationAssertion( "CHEBI:30256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiocarbonyl group") SubClassOf( ) # Class: (butoxycaine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butoxycaine") SubClassOf( ) # Class: (lipoate) AnnotationAssertion( "A thia fatty acid anion that is the conjugate base of lipoic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H13O2S2") AnnotationAssertion( "InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1") AnnotationAssertion( "AGBQKNBQESQNJD-UHFFFAOYSA-M") AnnotationAssertion( "205.31962") AnnotationAssertion( "205.03625") AnnotationAssertion( "[O-]C(=O)CCCCC1CCSS1") AnnotationAssertion( "CHEBI:14519") AnnotationAssertion( "CHEBI:25056") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2110645") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4993294") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(1,2-dithiolan-3-yl)pentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-dithiolane-3-pentanoate") AnnotationAssertion(Annotation( "ChEBI") "1,2-dithiolane-3-valerate") AnnotationAssertion(Annotation( "ChEBI") "5-(1,2-dithiolan-3-yl)pentanoate") AnnotationAssertion(Annotation( "ChEBI") "5-(1,2-dithiolan-3-yl)valerate") AnnotationAssertion(Annotation( "ChEBI") "5-(dithiolan-3-yl)valerate") AnnotationAssertion(Annotation( "ChEBI") "5-[1,2]Dithiolan-3-yl-pentanoate") AnnotationAssertion(Annotation( "ChEBI") "5-[3-(1,2-dithiolanyl)]pentanoate") AnnotationAssertion(Annotation( "ChEBI") "6,8-thioctate") AnnotationAssertion(Annotation( "ChEBI") "6,8-thiotate") AnnotationAssertion(Annotation( "ChEBI") "6-thioctate") AnnotationAssertion(Annotation( "ChEBI") "6-thiotate") AnnotationAssertion(Annotation( "ChEBI") "liponate") AnnotationAssertion(Annotation( "ChEBI") "thioctate") AnnotationAssertion( "CHEBI:30313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzonatate) AnnotationAssertion( "The ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant.") AnnotationAssertion( "0") AnnotationAssertion( "C30H53NO11") AnnotationAssertion( "InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3") AnnotationAssertion( "MAFMQEKGGFWBAB-UHFFFAOYSA-N") AnnotationAssertion( "603.74190") AnnotationAssertion( "603.36186") AnnotationAssertion( "CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6897154") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104-31-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:104-31-4") AnnotationAssertion( "DrugBank:DB00868") AnnotationAssertion( "HMDB:HMDB0015006") AnnotationAssertion( "KEGG:D00242") AnnotationAssertion( "LINCS:LSM-4052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15445814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19121573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21673569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7223452") AnnotationAssertion( "Patent:US2714608") AnnotationAssertion( "Patent:WO2012054067") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6897154") AnnotationAssertion( "Wikipedia:Benzonatate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl 4-(butylamino)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate") AnnotationAssertion(Annotation( "DrugBank") "2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate") AnnotationAssertion(Annotation( "ChEBI") "3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate") AnnotationAssertion(Annotation( "ChEBI") "4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benzonatate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "benzonatato") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "benzonatatum") AnnotationAssertion(Annotation( "ChemIDplus") "benzononatine") AnnotationAssertion(Annotation( "ChEBI") "nonaethyleneglycol monomethyl ether p-n-butylaminobenzoate") AnnotationAssertion(Annotation( "ChEBI") "p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester") AnnotationAssertion( "CHEBI:3032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzonatate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylenediamine) AnnotationAssertion( "An alkane-alpha,omega-diamine in which the alkane is ethane.") AnnotationAssertion( "0") AnnotationAssertion( "C2H8N2") AnnotationAssertion( "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2") AnnotationAssertion( "PIICEJLVQHRZGT-UHFFFAOYSA-N") AnnotationAssertion( "60.09840") AnnotationAssertion( "60.06875") AnnotationAssertion( "NCCN") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605263") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-15-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-15-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1098") AnnotationAssertion( "HMDB:HMDB0031225") AnnotationAssertion( "KEGG:D01114") AnnotationAssertion( "MetaCyc:CPD-3682") AnnotationAssertion( "PDBeChem:EDN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3692019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7070713") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605263") AnnotationAssertion( "Wikipedia:Ethylenediamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethane-1,2-diamine") AnnotationAssertion(Annotation( "IUPAC") "ethylenediamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1,2-ethanediamine") AnnotationAssertion(Annotation( "IUPAC") "en") AnnotationAssertion( "CHEBI:30347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylenediamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isopropyl group) AnnotationAssertion( "0") AnnotationAssertion( "C3H7") AnnotationAssertion( "43.08768") AnnotationAssertion( "43.05478") AnnotationAssertion( "CC(*)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isopropyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-yl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)2CH-") AnnotationAssertion(Annotation( "ChEBI") "-CH(CH3)2") AnnotationAssertion(Annotation( "IUPAC") "1-methylethyl") AnnotationAssertion(Annotation( "CBN") "iPr") AnnotationAssertion(Annotation( "ChEBI") "valine side-chain") AnnotationAssertion( "CHEBI:30353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopropyl group") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isobutyl group) AnnotationAssertion( "0") AnnotationAssertion( "C4H9") AnnotationAssertion( "57.11426") AnnotationAssertion( "57.07043") AnnotationAssertion( "CC(C)C*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropan-1-ido") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isobutyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)2CH-CH2-") AnnotationAssertion(Annotation( "ChEBI") "-CH2-CH(CH3)2") AnnotationAssertion(Annotation( "CBN") "iBu") AnnotationAssertion(Annotation( "ChEBI") "leucine side-chain") AnnotationAssertion( "CHEBI:30356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobutyl group") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neopentane) AnnotationAssertion( "0") AnnotationAssertion( "C5H12") AnnotationAssertion( "InChI=1S/C5H12/c1-5(2,3)4/h1-4H3") AnnotationAssertion( "CRSOQBOWXPBRES-UHFFFAOYSA-N") AnnotationAssertion( "72.14878") AnnotationAssertion( "72.09390") AnnotationAssertion( "CC(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730722") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-82-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:463-82-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1850") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethylpropane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "neopentane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)4C") AnnotationAssertion( "CHEBI:30358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neopentane") SubClassOf( ) # Class: (isopentane) AnnotationAssertion( "An alkane that is butane substituted by a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12") AnnotationAssertion( "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3") AnnotationAssertion( "QWTDNUCVQCZILF-UHFFFAOYSA-N") AnnotationAssertion( "72.14878") AnnotationAssertion( "72.09390") AnnotationAssertion( "CCC(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730723") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-78-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-78-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21481069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23904008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24833189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24932627") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730723") AnnotationAssertion( "Wikipedia:Isopentane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylbutane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isopentane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)2CH-CH2-CH3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,2-trimethylethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1-dimethylpropane") AnnotationAssertion(Annotation( "ChEBI") "R-601a") AnnotationAssertion(Annotation( "ChemIDplus") "dimethylethylmethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iso-C5H12") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iso-pentane") AnnotationAssertion(Annotation( "ChemIDplus") "isoamylhydride") AnnotationAssertion( "CHEBI:30362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopentane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isobutane) AnnotationAssertion( "An alkane that is propane substituted by a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10") AnnotationAssertion( "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3") AnnotationAssertion( "NNPPMTNAJDCUHE-UHFFFAOYSA-N") AnnotationAssertion( "58.12220") AnnotationAssertion( "58.07825") AnnotationAssertion( "CC(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730720") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-28-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-28-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1301") AnnotationAssertion( "KEGG:D04623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24179026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464945") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730720") AnnotationAssertion( "Wikipedia:Isobutane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isobutane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)2CH-CH3") AnnotationAssertion(Annotation( "ChEBI") "E943b") AnnotationAssertion(Annotation( "ChEBI") "R-600a") AnnotationAssertion( "CHEBI:30363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobutane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazol-1-ide) AnnotationAssertion( "-1") AnnotationAssertion( "C3H3N2") AnnotationAssertion( "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1") AnnotationAssertion( "LBLQPCAYBXWESC-UHFFFAOYSA-N") AnnotationAssertion( "67.06940") AnnotationAssertion( "67.03017") AnnotationAssertion( "c1cn[n-]c1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323123") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pyrazolide anion") AnnotationAssertion(Annotation( "IUPAC") "pz") AnnotationAssertion( "CHEBI:30367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazol-1-ide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalamin) AnnotationAssertion( "A cobalt-corrinoid hexaamide that is cobalamin with the oxidation state of the central cobalt atom unspecified.") AnnotationAssertion( "COMe:MOL000036") AnnotationAssertion( "PDBeChem:B12") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11371572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15181872") AnnotationAssertion(Annotation( "PDBeChem") "COBALAMIN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-cobamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cobalamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30411") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalamin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoatomic dication) AnnotationAssertion( "+2") AnnotationAssertion( "0.00000") AnnotationAssertion( "[*++]") AnnotationAssertion( "CHEBI:23856") AnnotationAssertion( "CHEBI:4665") AnnotationAssertion( "KEGG:C00572") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Divalent cation") AnnotationAssertion(Annotation( "ChEBI") "divalent inorganic cations") AnnotationAssertion(Annotation( "ChEBI") "monoatomic dications") AnnotationAssertion( "CHEBI:30412") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic dication") SubClassOf( ) # Class: (heme) AnnotationAssertion( "A heme is any tetrapyrrolic chelate of iron.") AnnotationAssertion( "CHEBI:14386") AnnotationAssertion( "CHEBI:24491") AnnotationAssertion( "COMe:MOL000025") AnnotationAssertion( "DrugBank:DB03014") AnnotationAssertion( "KEGG:C00032") AnnotationAssertion(Annotation( "IUPAC") "heme") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heme") AnnotationAssertion(Annotation( "UniProt") "heme") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hemes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Haem") AnnotationAssertion(Annotation( "ChEBI") "haem") AnnotationAssertion(Annotation( "IUPAC") "haem") AnnotationAssertion(Annotation( "IUPAC") "haeme") AnnotationAssertion(Annotation( "IUPAC") "hem") AnnotationAssertion(Annotation( "IUPAC") "hemos") AnnotationAssertion( "CHEBI:30413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heme") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrahydropterin) AnnotationAssertion( "CHEBI:13613") AnnotationAssertion( "CHEBI:26918") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydropteridines") AnnotationAssertion(Annotation( "ChEBI") "tetrahydropterins") AnnotationAssertion( "CHEBI:30436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydropterin") SubClassOf( ) # Class: (benzphetamine) AnnotationAssertion( "Dextroamphetamine in which the the hydrogens attached to the amino group are substituted by a methyl and a benzyl group. A sympathomimetic agent with properties similar to dextroamphetamine, it is used as its hydrochloride salt in the treatment of obesity.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21N") AnnotationAssertion( "InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1") AnnotationAssertion( "YXKTVDFXDRQTKV-HNNXBMFYSA-N") AnnotationAssertion( "239.35530") AnnotationAssertion( "239.16740") AnnotationAssertion( "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3203999") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156-08-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:156-08-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:156-08-1") AnnotationAssertion( "DrugBank:DB00865") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:329") AnnotationAssertion( "KEGG:C07538") AnnotationAssertion( "KEGG:D07514") AnnotationAssertion( "Patent:US2789138") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzphetamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine") AnnotationAssertion(Annotation( "ChEBI") "(+)-N-benzyl-N,alpha-dimethylphenethylamine") AnnotationAssertion(Annotation( "ChEBI") "(+)-benzphetamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-benzphetamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-benzphetamine") AnnotationAssertion(Annotation( "ChEBI") "(alphaS)-N,alpha-dimethylphenethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzfetamine") AnnotationAssertion(Annotation( "DrugBank") "N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzaphetamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzfetamina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benzfetamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzfetaminum") AnnotationAssertion(Annotation( "DrugBank") "benzylamphetamine") AnnotationAssertion(Annotation( "ChEBI") "d-N-methyl-N-benzyl-beta-phenylisopropylamine") AnnotationAssertion( "CHEBI:3044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzphetamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (germanium atom) AnnotationAssertion( "0") AnnotationAssertion( "Ge") AnnotationAssertion( "InChI=1S/Ge") AnnotationAssertion( "GNPVGFCGXDBREM-UHFFFAOYSA-N") AnnotationAssertion( "72.61000") AnnotationAssertion( "73.92118") AnnotationAssertion( "[Ge]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-56-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-56-4") AnnotationAssertion( "WebElements:Ge") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "germanium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "32Ge") AnnotationAssertion(Annotation( "IUPAC") "Ge") AnnotationAssertion(Annotation( "ChEBI") "germanio") AnnotationAssertion(Annotation( "ChEBI") "germanium") AnnotationAssertion( "CHEBI:30441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "germanium atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzthiazide) AnnotationAssertion( "7-Sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position 6 is substituted by chlorine and that at position 3 is substituted by a benzylsulfanylmethyl group. A diuretic, it is used to treat hypertension and edema.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14ClN3O4S3") AnnotationAssertion( "InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)") AnnotationAssertion( "NDTSRXAMMQDVSW-UHFFFAOYSA-N") AnnotationAssertion( "431.93700") AnnotationAssertion( "430.98350") AnnotationAssertion( "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:722681") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-33-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-33-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-33-8") AnnotationAssertion( "DrugBank:DB00562") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:332") AnnotationAssertion( "KEGG:C07759") AnnotationAssertion( "KEGG:D00651") AnnotationAssertion( "LINCS:LSM-2474") AnnotationAssertion( "Patent:DE1137740") AnnotationAssertion( "Patent:US3440244") AnnotationAssertion( "Wikipedia:Benzthiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzthiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChEBI") "3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "DrugBank") "6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChEBI") "benzothiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzotiazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzthiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzthiazidum") AnnotationAssertion( "CHEBI:3047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzthiazide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tin(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "Sn") AnnotationAssertion( "InChI=1S/Sn/q+2") AnnotationAssertion( "IUTCEZPPWBHGIX-UHFFFAOYSA-N") AnnotationAssertion( "118.71000") AnnotationAssertion( "119.90111") AnnotationAssertion( "[Sn++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22541-90-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6867") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tin(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tin(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tin(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Sn(2+)") AnnotationAssertion(Annotation( "ChemIDplus") "Tin, ion (Sn2+)") AnnotationAssertion( "CHEBI:30475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tin(2+)") SubClassOf( ) SubClassOf( ) # Class: (benzatropine) AnnotationAssertion( "Tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25NO") AnnotationAssertion( "InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+") AnnotationAssertion( "GIJXKZJWITVLHI-PMOLBWCYSA-N") AnnotationAssertion( "307.42930") AnnotationAssertion( "307.19361") AnnotationAssertion( "[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:661238") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:90688") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-13-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-13-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:86-13-5") AnnotationAssertion( "DrugBank:DB00245") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:333") AnnotationAssertion( "KEGG:C06846") AnnotationAssertion( "KEGG:D07511") AnnotationAssertion( "Patent:US2595405") AnnotationAssertion( "Wikipedia:Benzatropine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzatropine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane") AnnotationAssertion(Annotation( "ChEBI") "3alpha-(diphenylmethoxy)tropane") AnnotationAssertion(Annotation( "ChEBI") "3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane") AnnotationAssertion(Annotation( "ChEBI") "3endo-benzhydryloxytropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benztropine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzatropina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benzatropine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzatropinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tropine benzohydryl ether") AnnotationAssertion( "CHEBI:3048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzatropine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonium) AnnotationAssertion( "+1") AnnotationAssertion( "H3S") AnnotationAssertion( "InChI=1S/H2S/h1H2/p+1") AnnotationAssertion( "RWSOTUBLDIXVET-UHFFFAOYSA-O") AnnotationAssertion( "35.08982") AnnotationAssertion( "34.99500") AnnotationAssertion( "[H][S+]([H])[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18155-21-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:18155-21-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:307") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfanium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfonium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydridosulfur(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3S(+)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "H3S+") AnnotationAssertion(Annotation( "ChEBI") "[SH3](+)") AnnotationAssertion(Annotation( "ChEBI") "sulphonium") AnnotationAssertion( "CHEBI:30488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silver atom) AnnotationAssertion( "0") AnnotationAssertion( "Ag") AnnotationAssertion( "InChI=1S/Ag") AnnotationAssertion( "BQCADISMDOOEFD-UHFFFAOYSA-N") AnnotationAssertion( "107.86820") AnnotationAssertion( "106.90509") AnnotationAssertion( "[Ag]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-22-4") AnnotationAssertion( "WebElements:Ag") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silver") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "47Ag") AnnotationAssertion(Annotation( "IUPAC") "Ag") AnnotationAssertion(Annotation( "ChemIDplus") "Silber") AnnotationAssertion(Annotation( "ChEBI") "argent") AnnotationAssertion(Annotation( "IUPAC") "argentum") AnnotationAssertion(Annotation( "ChEBI") "plata") AnnotationAssertion(Annotation( "ChEBI") "silver") AnnotationAssertion( "CHEBI:30512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silver atom") SubClassOf( ) # Class: (antimony atom) AnnotationAssertion( "0") AnnotationAssertion( "Sb") AnnotationAssertion( "InChI=1S/Sb") AnnotationAssertion( "WATWJIUSRGPENY-UHFFFAOYSA-N") AnnotationAssertion( "121.76000") AnnotationAssertion( "120.90381") AnnotationAssertion( "[Sb]") AnnotationAssertion( "WebElements:Sb") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "antimony") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "51Sb") AnnotationAssertion(Annotation( "ChEBI") "Antimon") AnnotationAssertion(Annotation( "IUPAC") "Sb") AnnotationAssertion(Annotation( "ChEBI") "antimoine") AnnotationAssertion(Annotation( "ChEBI") "antimonio") AnnotationAssertion(Annotation( "ChEBI") "antimony") AnnotationAssertion(Annotation( "IUPAC") "stibium") AnnotationAssertion( "CHEBI:30513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimony atom") SubClassOf( ) SubClassOf( ) # Class: (caesium atom) AnnotationAssertion( "0") AnnotationAssertion( "Cs") AnnotationAssertion( "InChI=1S/Cs") AnnotationAssertion( "TVFDJXOCXUVLDH-UHFFFAOYSA-N") AnnotationAssertion( "132.90545") AnnotationAssertion( "132.90545") AnnotationAssertion( "[Cs]") AnnotationAssertion( "WebElements:Cs") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "caesium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "55Cs") AnnotationAssertion(Annotation( "ChEBI") "Caesium") AnnotationAssertion(Annotation( "IUPAC") "Cs") AnnotationAssertion(Annotation( "ChEBI") "Zaesium") AnnotationAssertion(Annotation( "ChEBI") "caesium") AnnotationAssertion(Annotation( "ChEBI") "cesio") AnnotationAssertion(Annotation( "ChEBI") "cesium") AnnotationAssertion(Annotation( "IUPAC") "cesium") AnnotationAssertion( "CHEBI:30514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium atom") SubClassOf( ) # Class: (flavin) AnnotationAssertion( "A derivative of the dimethylisoalloxazine (7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione) skeleton, with a substituent on the 10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H9N4O2R") AnnotationAssertion( "241.22550") AnnotationAssertion( "241.07255") AnnotationAssertion( "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C") AnnotationAssertion( "CHEBI:24042") AnnotationAssertion( "CHEBI:5073") AnnotationAssertion( "KEGG:C00176") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flavin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "flavins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicon dioxide) AnnotationAssertion( "A silicon oxide made up of linear triatomic molecules in which a silicon atom is covalently bonded to two oxygens.") AnnotationAssertion( "0") AnnotationAssertion( "O2Si") AnnotationAssertion( "InChI=1S/O2Si/c1-3-2") AnnotationAssertion( "VYPSYNLAJGMNEJ-UHFFFAOYSA-N") AnnotationAssertion( "60.08430") AnnotationAssertion( "59.96676") AnnotationAssertion( "O=[Si]=O") AnnotationAssertion( "BPDB:2487") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7631-86-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7631-86-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7631-86-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4284") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:200274") AnnotationAssertion( "KEGG:C19572") AnnotationAssertion( "MolBase:887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8991630") AnnotationAssertion( "PPDB:282") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3902804") AnnotationAssertion( "VSDB:2487") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicon dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicon(IV) oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(SiO2)n") AnnotationAssertion(Annotation( "ChEBI") "Kieselsaeureanhydrid") AnnotationAssertion(Annotation( "IUPAC") "SiO2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silica, amorphous") AnnotationAssertion(Annotation( "ChEBI") "Siliziumdioxid") AnnotationAssertion(Annotation( "MolBase") "[SiO2]") AnnotationAssertion(Annotation( "ChEBI") "silica") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "silicic anhydride") AnnotationAssertion( "CHEBI:30563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon dioxide") SubClassOf( ) # Class: (gamma-aminobutyrate) AnnotationAssertion( "An gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H8NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1") AnnotationAssertion( "BTCSSZJGUNDROE-UHFFFAOYSA-M") AnnotationAssertion( "102.11186") AnnotationAssertion( "102.05605") AnnotationAssertion( "NCCCC([O-])=O") AnnotationAssertion( "CHEBI:11961") AnnotationAssertion( "CHEBI:20317") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3536873") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:559138") AnnotationAssertion( "KEGG:C00334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12509893") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3536873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-Amino-butyrat") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminobutylate") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutanoic acid ion (1-)") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutanoate") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate anion") AnnotationAssertion( "CHEBI:30566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-aminobutyrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thyroxine zwitterion) AnnotationAssertion( "The amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)") AnnotationAssertion( "XUIIKFGFIJCVMT-UHFFFAOYSA-N") AnnotationAssertion( "776.87000") AnnotationAssertion( "776.68669") AnnotationAssertion( "[NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-Amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propionate") AnnotationAssertion(Annotation( "UniProt") "thyroxine") AnnotationAssertion( "CHEBI:305790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thyroxine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bepridil) AnnotationAssertion( "A tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl.") AnnotationAssertion( "0") AnnotationAssertion( "C24H34N2O") AnnotationAssertion( "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3") AnnotationAssertion( "UIEATEWHFDRYRU-UHFFFAOYSA-N") AnnotationAssertion( "366.53960") AnnotationAssertion( "366.26711") AnnotationAssertion( "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5993674") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64706-54-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64706-54-3") AnnotationAssertion( "DrugBank:DB01244") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:342") AnnotationAssertion( "KEGG:C06847") AnnotationAssertion( "KEGG:D07520") AnnotationAssertion( "LINCS:LSM-1898") AnnotationAssertion( "Wikipedia:Bepridil") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bepridil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Bepadin") AnnotationAssertion( "CHEBI:3061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bepridil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ATP(4-)) AnnotationAssertion( "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3.") AnnotationAssertion( "-4") AnnotationAssertion( "C10H12N5O13P3") AnnotationAssertion( "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "ZKHQWZAMYRWXGA-KQYNXXCUSA-J") AnnotationAssertion( "503.14946") AnnotationAssertion( "502.96664") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3581767") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:342798") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-triphosphate(4-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "ATP") AnnotationAssertion(Annotation( "IUPAC") "atp") AnnotationAssertion( "CHEBI:30616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ATP(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxypropyl methylcellulose) AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-65-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17080419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20572054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21094229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21129466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21189014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21355105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21371540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21484484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21524894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21599870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21601274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21620938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21630280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21671634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21782381") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxypropyl methylcellulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxypropyl cellulose methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose hydroxypropyl methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose, 2-hydroxypropyl methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Hypromellose") AnnotationAssertion( "CHEBI:30618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypropyl methylcellulose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-thyroxine) AnnotationAssertion( "The D-enantiomer of thyroxine.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1") AnnotationAssertion( "XUIIKFGFIJCVMT-GFCCVEGCSA-N") AnnotationAssertion( "776.87006") AnnotationAssertion( "776.68669") AnnotationAssertion( "N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2954910") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-49-0") AnnotationAssertion( "DrugBank:DB00509") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20020587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20483419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2062236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21035598") AnnotationAssertion( "Wikipedia:Dextrothyroxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-thyroxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-T4") AnnotationAssertion(Annotation( "ChEBI") "DT4") AnnotationAssertion(Annotation( "ChemIDplus") "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "dextrothyroxine") AnnotationAssertion( "CHEBI:30659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-thyroxine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thyroxine) AnnotationAssertion( "An iodothyronine compound having iodo substituents at the 3-, 3'-, 5- and 5'-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)") AnnotationAssertion( "XUIIKFGFIJCVMT-UHFFFAOYSA-N") AnnotationAssertion( "776.87006") AnnotationAssertion( "776.68669") AnnotationAssertion( "NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2228514") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:300-30-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24375501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9824273") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thyroxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Thyroxine") AnnotationAssertion(Annotation( "ChemIDplus") "O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-DL-tyrosine") AnnotationAssertion(Annotation( "IUPAC") "Thx") AnnotationAssertion( "CHEBI:30660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thyroxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thyronine) AnnotationAssertion( "A tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO4") AnnotationAssertion( "InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)") AnnotationAssertion( "KKCIOUWDFWQUBT-UHFFFAOYSA-N") AnnotationAssertion( "273.28394") AnnotationAssertion( "273.10011") AnnotationAssertion( "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2947040") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1034-10-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:419747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15643926") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2947040") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thyronine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "O-(4-hydroxyphenyl)-DL-tyrosine") AnnotationAssertion( "CHEBI:30661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thyronine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ethylene glycol) AnnotationAssertion( "A 1,2-glycol compound produced via reaction of ethylene oxide with water.") AnnotationAssertion( "0") AnnotationAssertion( "C2H6O2") AnnotationAssertion( "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2") AnnotationAssertion( "LYCAIKOWRPUZTN-UHFFFAOYSA-N") AnnotationAssertion( "62.06784") AnnotationAssertion( "62.03678") AnnotationAssertion( "OCCO") AnnotationAssertion( "CHEBI:21317") AnnotationAssertion( "CHEBI:42277") AnnotationAssertion( "CHEBI:5473") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:505945") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-21-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-21-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-21-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:943") AnnotationAssertion( "KEGG:C01380") AnnotationAssertion( "KEGG:C15588") AnnotationAssertion( "KNApSAcK:C00007409") AnnotationAssertion( "MetaCyc:GLYCOL") AnnotationAssertion( "PDBeChem:EDO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10349109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15716482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17186009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17979222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18612987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23764541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23827374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24045699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24643482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25108762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9463526") AnnotationAssertion( "PPDB:1310") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:505945") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0542") AnnotationAssertion( "Wikipedia:Ethylene_Glycol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylene glycol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethane-1,2-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethylene glycol") AnnotationAssertion(Annotation( "UniProt") "ethylene glycol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-Dihydroxyethane") AnnotationAssertion(Annotation( "PDBeChem") "1,2-ETHANEDIOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Ethanediol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Hydroxyethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ethanediol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycol") AnnotationAssertion(Annotation( "IUPAC") "HO-CH2-CH2-OH") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Monoethylene glycol") AnnotationAssertion( "CHEBI:30742") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylene glycol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylacetic acid) AnnotationAssertion( "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O2") AnnotationAssertion( "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)") AnnotationAssertion( "WLJVXDMOQOGPHL-UHFFFAOYSA-N") AnnotationAssertion( "136.14792") AnnotationAssertion( "136.05243") AnnotationAssertion( "OC(=O)Cc1ccccc1") AnnotationAssertion( "CHEBI:25977") AnnotationAssertion( "CHEBI:44686") AnnotationAssertion( "CHEBI:8085") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1099647") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103-82-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-82-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:103-82-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4624") AnnotationAssertion( "ECMDB:ECMDB04128") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:68976") AnnotationAssertion( "HMDB:HMDB0000209") AnnotationAssertion( "KEGG:C07086") AnnotationAssertion( "KNApSAcK:C00000750") AnnotationAssertion( "MetaCyc:PHENYLACETATE") AnnotationAssertion( "PDBeChem:PAC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12147706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15057459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15506622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15646820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17622769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24587751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7544181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7716788") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1099647") AnnotationAssertion( "Wikipedia:Phenylacetic_acid") AnnotationAssertion( "YMDB:YMDB00891") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylacetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-PHENYLACETIC ACID") AnnotationAssertion(Annotation( "HMDB") "2-Phenylethanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzeneacetic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzylformic acid") AnnotationAssertion(Annotation( "HMDB") "Omega-Phenylacetic acid") AnnotationAssertion(Annotation( "ChEBI") "PA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-toluic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzeneacetic acid") AnnotationAssertion(Annotation( "HMDB") "omega-phenylacetic acid") AnnotationAssertion( "CHEBI:30745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoic acid) AnnotationAssertion( "A compound comprising a benzene ring core carrying a carboxylic acid substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O2") AnnotationAssertion( "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)") AnnotationAssertion( "WPYMKLBDIGXBTP-UHFFFAOYSA-N") AnnotationAssertion( "122.12130") AnnotationAssertion( "122.03678") AnnotationAssertion( "OC(=O)c1ccccc1") AnnotationAssertion( "CHEBI:22722") AnnotationAssertion( "CHEBI:3029") AnnotationAssertion( "CHEBI:41051") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:636131") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-85-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65-85-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-85-0") AnnotationAssertion( "DrugBank:DB03793") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4664") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2946") AnnotationAssertion( "HMDB:HMDB0001870") AnnotationAssertion( "KEGG:C00180") AnnotationAssertion( "KEGG:C00539") AnnotationAssertion( "KEGG:D00038") AnnotationAssertion( "KNApSAcK:C00000207") AnnotationAssertion( "LINCS:LSM-37118") AnnotationAssertion( "MetaCyc:BENZOATE") AnnotationAssertion( "PDBeChem:BEZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16728954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18314336") AnnotationAssertion( "PPDB:1475") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:636131") AnnotationAssertion( "Wikipedia:Benzoic_Acid") AnnotationAssertion( "YMDB:YMDB02301") AnnotationAssertion(Annotation( "PDBeChem") "BENZOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aromatic carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzenecarboxylic acid") AnnotationAssertion(Annotation( "HMDB") "Benzeneformic acid") AnnotationAssertion(Annotation( "HMDB") "Benzenemethanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Benzoesaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dracylic acid") AnnotationAssertion(Annotation( "ChEBI") "E210") AnnotationAssertion(Annotation( "HMDB") "Phenylcarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylformic acid") AnnotationAssertion(Annotation( "ChEBI") "acide benzoique") AnnotationAssertion( "CHEBI:30746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (formic acid) AnnotationAssertion( "The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects.") AnnotationAssertion( "0") AnnotationAssertion( "CH2O2") AnnotationAssertion( "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)") AnnotationAssertion( "BDAGIHXWWSANSR-UHFFFAOYSA-N") AnnotationAssertion( "46.02538") AnnotationAssertion( "46.00548") AnnotationAssertion( "[H]C(O)=O") AnnotationAssertion( "CHEBI:24082") AnnotationAssertion( "CHEBI:42460") AnnotationAssertion( "CHEBI:5145") AnnotationAssertion( "BPDB:1749") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209246") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64-18-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64-18-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:64-18-6") AnnotationAssertion( "DrugBank:DB01942") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1008") AnnotationAssertion( "HMDB:HMDB0000142") AnnotationAssertion( "KEGG:C00058") AnnotationAssertion( "KNApSAcK:C00001182") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010040") AnnotationAssertion( "MetaCyc:FORMATE") AnnotationAssertion( "PDBeChem:FMT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12591956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14637377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15811469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16120414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16185830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16222862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16230297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16445901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16465784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18034701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18397576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22080171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22280475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22304812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22447125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22483350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22499553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22540994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22606986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22622393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3946945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7361809") AnnotationAssertion( "Patent:CN101481304") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209246") AnnotationAssertion( "Wikipedia:Formic_acid") AnnotationAssertion(Annotation( "PDBeChem") "FORMIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Formic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "formic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acide formique") AnnotationAssertion(Annotation( "ChemIDplus") "Ameisensaeure") AnnotationAssertion(Annotation( "IUPAC") "H-COOH") AnnotationAssertion(Annotation( "ChEBI") "HCO2H") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HCOOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "aminic acid") AnnotationAssertion(Annotation( "ChemIDplus") "bilorin") AnnotationAssertion(Annotation( "ChemIDplus") "formylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "hydrogen carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "methoic acid") AnnotationAssertion( "CHEBI:30751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-aminobenzoic acid) AnnotationAssertion( "An aminobenzoic acid in which the amino group is para to the carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)") AnnotationAssertion( "ALYNCZNDIQEVRV-UHFFFAOYSA-N") AnnotationAssertion( "137.136") AnnotationAssertion( "137.04768") AnnotationAssertion( "C1(C(O)=O)=CC=C(N)C=C1") AnnotationAssertion( "CHEBI:113372") AnnotationAssertion( "CHEBI:1783") AnnotationAssertion( "CHEBI:20315") AnnotationAssertion( "CHEBI:44778") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:471605") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150-13-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:150-13-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:150-13-0") AnnotationAssertion( "DrugBank:DB02362") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2049") AnnotationAssertion( "ECMDB:ECMDB01392") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50150") AnnotationAssertion( "HMDB:HMDB0001392") AnnotationAssertion( "KEGG:C00568") AnnotationAssertion( "KEGG:D02456") AnnotationAssertion( "KNApSAcK:C00001401") AnnotationAssertion( "PDBeChem:PAB") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12039592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14745019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15115392") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1527790") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16290145") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17149871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17743450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17800214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19469519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22767283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22994574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23063996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23084339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23144588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23471007") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3599019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3820215") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3950915") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8411009") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9406595") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471605") AnnotationAssertion( "Wikipedia:4-Aminobenzoic_acid") AnnotationAssertion( "YMDB:YMDB00493") AnnotationAssertion(Annotation( "PDBeChem") "4-AMINOBENZOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminobenzoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-Amino-4-carboxybenzene") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "4-Aminobenzoesaeure") AnnotationAssertion(Annotation( "HMDB") "4-Carboxyaniline") AnnotationAssertion(Annotation( "HMDB") "4-Carboxyphenylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ABEE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PABA") AnnotationAssertion(Annotation( "HMDB") "gamma-Aminobenzoic acid") AnnotationAssertion(Annotation( "HMDB") "gamma-aminobenzoic acid") AnnotationAssertion(Annotation( "ChEBI") "p-Aminobenzoesaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminobenzoic acid") AnnotationAssertion(Annotation( "HMDB") "p-carboxyaniline") AnnotationAssertion(Annotation( "HMDB") "p-carboxyphenylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "para-aminobenzoic acid") AnnotationAssertion( "CHEBI:30753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminobenzoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthranilic acid) AnnotationAssertion( "An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)") AnnotationAssertion( "RWZYAGGXGHYGMB-UHFFFAOYSA-N") AnnotationAssertion( "137.13600") AnnotationAssertion( "137.04768") AnnotationAssertion( "Nc1ccccc1C(O)=O") AnnotationAssertion( "CHEBI:22577") AnnotationAssertion( "CHEBI:22578") AnnotationAssertion( "CHEBI:2757") AnnotationAssertion( "CHEBI:40980") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:471803") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-92-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:118-92-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:118-92-3") AnnotationAssertion( "DrugBank:DB04166") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3397") AnnotationAssertion( "HMDB:HMDB0001123") AnnotationAssertion( "KEGG:C00108") AnnotationAssertion( "KNApSAcK:C00007382") AnnotationAssertion( "MetaCyc:ANTHRANILATE") AnnotationAssertion( "PDBeChem:BE2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11680877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19745702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20511543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22341575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22784643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9784247") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471803") AnnotationAssertion( "Wikipedia:Anthranilic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminobenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anthranilic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-AMINOBENZOIC ACID") AnnotationAssertion(Annotation( "ChEBI") "2-Aminobenzoesaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-carboxyaniline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin L1") AnnotationAssertion(Annotation( "ChEBI") "o-Aminobenzoesaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "o-Aminobenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-aminobenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-carboxyaniline") AnnotationAssertion( "CHEBI:30754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthranilic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylate) AnnotationAssertion( "A monohydroxybenzoate that is the conjugate base of salicylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O3") AnnotationAssertion( "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1") AnnotationAssertion( "YGSDEFSMJLZEOE-UHFFFAOYSA-M") AnnotationAssertion( "137.11280") AnnotationAssertion( "137.02442") AnnotationAssertion( "Oc1ccccc1C([O-])=O") AnnotationAssertion( "CHEBI:15061") AnnotationAssertion( "CHEBI:26595") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3605209") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-36-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3417") AnnotationAssertion( "KEGG:C00805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16669002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16934829") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3605209") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0043") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicylate") AnnotationAssertion(Annotation( "UniProt") "salicylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxybenzoic acid ion(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "o-hydroxybenzoate") AnnotationAssertion(Annotation( "IUPAC") "sal") AnnotationAssertion( "CHEBI:30762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxybenzoic acid) AnnotationAssertion( "A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O3") AnnotationAssertion( "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)") AnnotationAssertion( "FJKROLUGYXJWQN-UHFFFAOYSA-N") AnnotationAssertion( "138.12074") AnnotationAssertion( "138.03169") AnnotationAssertion( "OC(=O)c1ccc(O)cc1") AnnotationAssertion( "CHEBI:1858") AnnotationAssertion( "CHEBI:20398") AnnotationAssertion( "CHEBI:44949") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:970950") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-96-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-96-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-96-7") AnnotationAssertion( "DrugBank:DB04242") AnnotationAssertion( "ECMDB:ECMDB00500") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3102") AnnotationAssertion( "HMDB:HMDB0000500") AnnotationAssertion( "KEGG:C00156") AnnotationAssertion( "KNApSAcK:C00000856") AnnotationAssertion( "PDBeChem:PHB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17185273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24128482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24236566") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:970950") AnnotationAssertion( "Wikipedia:4-Hydroxybenzoic_acid") AnnotationAssertion( "YMDB:YMDB00495") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybenzoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-carboxyphenol") AnnotationAssertion(Annotation( "PDBeChem") "P-HYDROXYBENZOIC ACID") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxybenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-salicylic acid") AnnotationAssertion( "CHEBI:30763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybenzoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropic acid) AnnotationAssertion( "A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O3") AnnotationAssertion( "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)") AnnotationAssertion( "JACRWUWPXAESPB-UHFFFAOYSA-N") AnnotationAssertion( "166.17390") AnnotationAssertion( "166.06299") AnnotationAssertion( "OCC(C(O)=O)c1ccccc1") AnnotationAssertion( "CHEBI:27157") AnnotationAssertion( "CHEBI:9756") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2209199") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:552-63-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:552-63-6") AnnotationAssertion( "KEGG:C01456") AnnotationAssertion( "KNApSAcK:C00035885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1796606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20077079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9023182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9535182") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2209199") AnnotationAssertion( "Wikipedia:Tropic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-2-phenylpropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tropic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-tropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-phenylhydracrylic acid") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-2-phenylpropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-(Hydroxymethyl)phenylacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(hydroxymethyl)benzeneacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-phenyl-beta-hydroxypropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-hydroxyhydratropic acid") AnnotationAssertion( "CHEBI:30765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-tropic acid) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O3") AnnotationAssertion( "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1") AnnotationAssertion( "JACRWUWPXAESPB-MRVPVSSYSA-N") AnnotationAssertion( "166.17390") AnnotationAssertion( "166.06299") AnnotationAssertion( "OC[C@@H](C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2803708") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3-hydroxy-2-phenylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-tropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-tropic acid) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O3") AnnotationAssertion( "InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1") AnnotationAssertion( "JACRWUWPXAESPB-QMMMGPOBSA-N") AnnotationAssertion( "166.17390") AnnotationAssertion( "166.06299") AnnotationAssertion( "OC[C@H](C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3198309") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-hydroxy-2-phenylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-tropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propionic acid) AnnotationAssertion( "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O2") AnnotationAssertion( "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)") AnnotationAssertion( "XBDQKXXYIPTUBI-UHFFFAOYSA-N") AnnotationAssertion( "74.07850") AnnotationAssertion( "74.03678") AnnotationAssertion( "CCC(O)=O") AnnotationAssertion( "CHEBI:26304") AnnotationAssertion( "CHEBI:45227") AnnotationAssertion( "CHEBI:8476") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506071") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-09-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-09-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-09-4") AnnotationAssertion( "DrugBank:DB03766") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1821") AnnotationAssertion( "KEGG:C00163") AnnotationAssertion( "KEGG:D02310") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010003") AnnotationAssertion( "PDBeChem:PPI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15868474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1628870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16763906") AnnotationAssertion( "PPDB:1341") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propionic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propanoic acid") AnnotationAssertion(Annotation( "IUPAC") "propionic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-CH2-COOH") AnnotationAssertion(Annotation( "ChEBI") "PA") AnnotationAssertion(Annotation( "PDBeChem") "PROPANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Propionsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide propanoique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acide propionique") AnnotationAssertion(Annotation( "ChemIDplus") "carboxyethane") AnnotationAssertion(Annotation( "ChemIDplus") "ethanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ethylformic acid") AnnotationAssertion(Annotation( "ChemIDplus") "metacetonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "methylacetic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "propioic acid") AnnotationAssertion(Annotation( "ChEBI") "propoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pseudoacetic acid") AnnotationAssertion( "CHEBI:30768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propionic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citric acid) AnnotationAssertion( "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-N") AnnotationAssertion( "192.123") AnnotationAssertion( "192.02700") AnnotationAssertion( "OC(=O)CC(O)(CC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:23322") AnnotationAssertion( "CHEBI:3727") AnnotationAssertion( "CHEBI:41523") AnnotationAssertion( "BPDB:1359") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:782061") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-92-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-92-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-92-9") AnnotationAssertion( "DrugBank:DB04272") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:666") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4240") AnnotationAssertion( "HMDB:HMDB0000094") AnnotationAssertion( "KEGG:C00158") AnnotationAssertion( "KEGG:D00037") AnnotationAssertion( "KNApSAcK:C00007619") AnnotationAssertion( "MetaCyc:CIT") AnnotationAssertion( "PDBeChem:CIT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11762832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11782123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11857437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14537820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15311880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15934243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16232627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17357118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17604395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18298573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18960216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19288211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22115968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22373571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22509852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:782061") AnnotationAssertion( "Wikipedia:Citric_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxypropane-1,2,3-tricarboxylic acid") AnnotationAssertion(Annotation( "PDBeChem") "CITRIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Citric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy-1,2,3-propanetricarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxytricarballylic acid") AnnotationAssertion(Annotation( "HMDB") "3-Carboxy-3-hydroxypentane-1,5-dioic acid") AnnotationAssertion(Annotation( "ChEBI") "Citronensaeure") AnnotationAssertion(Annotation( "ChEBI") "E330") AnnotationAssertion(Annotation( "IUPAC") "H3cit") AnnotationAssertion( "CHEBI:30769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (betamethasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO5") AnnotationAssertion( "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "UREBDLICKHMUKA-DVTGEIKXSA-N") AnnotationAssertion( "392.46110") AnnotationAssertion( "392.19990") AnnotationAssertion( "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3176546") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:378-44-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:378-44-9") AnnotationAssertion( "DrugBank:DB00443") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:348") AnnotationAssertion( "KEGG:D00244") AnnotationAssertion( "Patent:US3053865") AnnotationAssertion( "Patent:US3104246") AnnotationAssertion( "VSDB:1854") AnnotationAssertion( "Wikipedia:Betamethasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "9-Fluoro-16beta-methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") "9alpha-Fluoro-16beta-methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") "Betadexamethasone") AnnotationAssertion(Annotation( "KEGG_DRUG") "Rinderon") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Methasone alcohol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betametasona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betamethasone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betamethasonum") AnnotationAssertion( "CHEBI:3077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "betamethasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butyric acid) AnnotationAssertion( "A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O2") AnnotationAssertion( "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)") AnnotationAssertion( "FERIUCNNQQJTOY-UHFFFAOYSA-N") AnnotationAssertion( "88.10510") AnnotationAssertion( "88.05243") AnnotationAssertion( "CCCC(O)=O") AnnotationAssertion( "CHEBI:113450") AnnotationAssertion( "CHEBI:22948") AnnotationAssertion( "CHEBI:3234") AnnotationAssertion( "CHEBI:41208") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906770") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-92-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-92-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-92-6") AnnotationAssertion( "DrugBank:DB03568") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26242") AnnotationAssertion( "HMDB:HMDB0000039") AnnotationAssertion( "KEGG:C00246") AnnotationAssertion( "KNApSAcK:C00001180") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010004") AnnotationAssertion( "MetaCyc:BUTYRIC_ACID") AnnotationAssertion( "PDBeChem:BUA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10736622") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10956204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11201044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11208715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11238216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11305323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12068484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13678314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14962641") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1542095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15809727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15810631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15938880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19318247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19366864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19703412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21699495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22038864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22194341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22322557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22339023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22466881") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906770") AnnotationAssertion( "Wikipedia:Butyric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butyric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butanoic acid") AnnotationAssertion(Annotation( "IUPAC") "butyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-butanoic acid") AnnotationAssertion(Annotation( "HMDB") "1-butyric acid") AnnotationAssertion(Annotation( "MetaCyc") "1-propanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "4:0") AnnotationAssertion(Annotation( "PDBeChem") "BUTANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Buttersaeure") AnnotationAssertion(Annotation( "ChEBI") "C4:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]2-COOH") AnnotationAssertion(Annotation( "IUPAC") "acide butanoique") AnnotationAssertion(Annotation( "ChEBI") "acide butyrique") AnnotationAssertion(Annotation( "ChEBI") "butanic acid") AnnotationAssertion(Annotation( "ChEBI") "butoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethylacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-butanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-butyric acid") AnnotationAssertion(Annotation( "HMDB") "propanecarboxylic acid") AnnotationAssertion(Annotation( "MetaCyc") "propylformic acid") AnnotationAssertion( "CHEBI:30772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexanoic acid) AnnotationAssertion( "A C6, straight-chain saturated fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O2") AnnotationAssertion( "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)") AnnotationAssertion( "FUZZWVXGSFPDMH-UHFFFAOYSA-N") AnnotationAssertion( "116.15830") AnnotationAssertion( "116.08373") AnnotationAssertion( "CCCCCC(O)=O") AnnotationAssertion( "CHEBI:24571") AnnotationAssertion( "CHEBI:40213") AnnotationAssertion( "CHEBI:5702") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:773837") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-62-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:142-62-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:142-62-1") AnnotationAssertion( "ECMDB:ECMDB21229") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185066") AnnotationAssertion( "HMDB:HMDB0000535") AnnotationAssertion( "KEGG:C01585") AnnotationAssertion( "KNApSAcK:C00001218") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010006") AnnotationAssertion( "MetaCyc:HEXANOATE") AnnotationAssertion( "PDBeChem:6NA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10685018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1556177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24357269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24924750") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:773837") AnnotationAssertion( "Wikipedia:Hexanoic_acid") AnnotationAssertion( "YMDB:YMDB01424") AnnotationAssertion(Annotation( "PDBeChem") "HEXANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hexanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-pentanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "6:0") AnnotationAssertion(Annotation( "ChEBI") "C6:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]4-COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Pentanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "butylacetic acid") AnnotationAssertion(Annotation( "ChEBI") "caproic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "capronic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Caproic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-hexanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pentiformic acid") AnnotationAssertion(Annotation( "ChemIDplus") "pentylformic acid") AnnotationAssertion( "CHEBI:30776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gallic acid) AnnotationAssertion( "A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O5") AnnotationAssertion( "InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)") AnnotationAssertion( "LNTHITQWFMADLM-UHFFFAOYSA-N") AnnotationAssertion( "170.11954") AnnotationAssertion( "170.02152") AnnotationAssertion( "OC(=O)c1cc(O)c(O)c(O)c1") AnnotationAssertion( "CHEBI:24180") AnnotationAssertion( "CHEBI:5268") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2050274") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149-91-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:149-91-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:149-91-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27336") AnnotationAssertion( "HMDB:HMDB0005807") AnnotationAssertion( "KEGG:C01424") AnnotationAssertion( "KNApSAcK:C00002647") AnnotationAssertion( "LINCS:LSM-37191") AnnotationAssertion( "MetaCyc:CPD-183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11032918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14598907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17426744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18314336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19812218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20441561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21805983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24010549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24342507") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2050274") AnnotationAssertion( "Wikipedia:Gallic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4,5-trihydroxybenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gallic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,4,5-Trihydroxybenzoic acid") AnnotationAssertion(Annotation( "ChEBI") "3,4,5-trihydroxybenzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrogallol-5-carboxylic acid") AnnotationAssertion( "CHEBI:30778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinate(1-)) AnnotationAssertion( "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O4") AnnotationAssertion( "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1") AnnotationAssertion( "KDYFGRWQOYBRFD-UHFFFAOYSA-M") AnnotationAssertion( "117.08010") AnnotationAssertion( "117.01933") AnnotationAssertion( "OC(=O)CCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904279") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325292") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904279") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Butanedioic acid, conjugate base") AnnotationAssertion(Annotation( "ChEBI") "HOOC-CH2-CH2-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "hydrogen succinate") AnnotationAssertion( "CHEBI:30779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleate(2-)) AnnotationAssertion( "A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-)") AnnotationAssertion( "-2") AnnotationAssertion( "C4H2O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-") AnnotationAssertion( "VZCYOOQTPOCHFL-UPHRSURJSA-L") AnnotationAssertion( "114.05628") AnnotationAssertion( "113.99641") AnnotationAssertion( "[O-]C(=O)\\C=C/C([O-])=O") AnnotationAssertion( "CHEBI:14559") AnnotationAssertion( "CHEBI:25118") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588415") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49853") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3588415") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-but-2-enedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "male") AnnotationAssertion(Annotation( "UniProt") "maleate") AnnotationAssertion( "CHEBI:30780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malonic acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4O4") AnnotationAssertion( "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)") AnnotationAssertion( "OFOBLEOULBTSOW-UHFFFAOYSA-N") AnnotationAssertion( "104.06146") AnnotationAssertion( "104.01096") AnnotationAssertion( "OC(=O)CC(O)=O") AnnotationAssertion( "CHEBI:25132") AnnotationAssertion( "CHEBI:44060") AnnotationAssertion( "CHEBI:6660") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1751370") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141-82-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-82-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:141-82-2") AnnotationAssertion( "DrugBank:DB02175") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2550") AnnotationAssertion( "HMDB:HMDB0000691") AnnotationAssertion( "KEGG:C00383") AnnotationAssertion( "KNApSAcK:C00001193") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170041") AnnotationAssertion( "MetaCyc:MALONATE") AnnotationAssertion( "PDBeChem:MLA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1751370") AnnotationAssertion( "Wikipedia:Malonic_acid") AnnotationAssertion(Annotation( "PDBeChem") "MALONIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Malonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2malo") AnnotationAssertion(Annotation( "IUPAC") "HOOC-CH2-COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propanedioic acid") AnnotationAssertion( "CHEBI:30794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malonate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C3H3O4") AnnotationAssertion( "InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1") AnnotationAssertion( "OFOBLEOULBTSOW-UHFFFAOYSA-M") AnnotationAssertion( "103.05352") AnnotationAssertion( "103.00368") AnnotationAssertion( "OC(=O)CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904186") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324637") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxyacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HOOC-CH2-COO(-)") AnnotationAssertion(Annotation( "IUPAC") "Hmalo") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Malonic acid, conjugate base") AnnotationAssertion( "CHEBI:30795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malonate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalate(1-)) AnnotationAssertion( "A phthalate that is the conjugate base of phthalic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H5O4") AnnotationAssertion( "InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1") AnnotationAssertion( "XNGIFLGASWRNHJ-UHFFFAOYSA-M") AnnotationAssertion( "165.12290") AnnotationAssertion( "165.01933") AnnotationAssertion( "OC(=O)c1ccccc1C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1876115") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:328025") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1876115") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-carboxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrogen phthalate") AnnotationAssertion( "CHEBI:30800") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecanoic acid) AnnotationAssertion( "A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O2") AnnotationAssertion( "InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)") AnnotationAssertion( "POULHZVOKOAJMA-UHFFFAOYSA-N") AnnotationAssertion( "200.31780") AnnotationAssertion( "200.17763") AnnotationAssertion( "CCCCCCCCCCCC(O)=O") AnnotationAssertion( "CHEBI:23864") AnnotationAssertion( "CHEBI:23865") AnnotationAssertion( "CHEBI:41882") AnnotationAssertion( "CHEBI:4680") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1099477") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143-07-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:143-07-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:143-07-7") AnnotationAssertion( "DrugBank:DB03017") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4642") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:103520") AnnotationAssertion( "HMDB:HMDB0000638") AnnotationAssertion( "KEGG:C02679") AnnotationAssertion( "KNApSAcK:C00001221") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010012") AnnotationAssertion( "MetaCyc:DODECANOATE") AnnotationAssertion( "PDBeChem:DAO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19387482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26884207") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1099477") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0566") AnnotationAssertion( "Wikipedia:Lauric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dodecanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "1-undecanecarboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "ABL") AnnotationAssertion(Annotation( "DrugBank") "C12 fatty acid") AnnotationAssertion(Annotation( "ChEBI") "C12:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]10-COOH") AnnotationAssertion(Annotation( "DrugBank") "Coconut oil fatty acids") AnnotationAssertion(Annotation( "DrugBank") "DAO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dodecylcarboxylate") AnnotationAssertion(Annotation( "DrugBank") "Dodecylic acid") AnnotationAssertion(Annotation( "DrugBank") "Duodecyclic acid") AnnotationAssertion(Annotation( "DrugBank") "Duodecylic acid") AnnotationAssertion(Annotation( "PDBeChem") "LAURIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lauric acid") AnnotationAssertion(Annotation( "ChEBI") "Laurinsaeure") AnnotationAssertion(Annotation( "DrugBank") "Laurinsaeure") AnnotationAssertion(Annotation( "DrugBank") "Laurostearic acid") AnnotationAssertion(Annotation( "DrugBank") "N-dodecanoic acid") AnnotationAssertion(Annotation( "DrugBank") "Undecane-1-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "Vulvic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dodecoic acid") AnnotationAssertion(Annotation( "ChEBI") "lauric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-dodecanoic acid") AnnotationAssertion( "CHEBI:30805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecanoate) AnnotationAssertion( "A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H27O2") AnnotationAssertion( "InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1") AnnotationAssertion( "TUNFSRHWOTWDNC-UHFFFAOYSA-M") AnnotationAssertion( "227.364") AnnotationAssertion( "227.20165") AnnotationAssertion( "C(CCCCCCCC)CCCCC([O-])=O") AnnotationAssertion( "CHEBI:35292") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3589340") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:335122") AnnotationAssertion( "KEGG:C06424") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3589340") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetradecanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetradecanoate") AnnotationAssertion(Annotation( "UniProt") "tetradecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-tetradecanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]12-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "myristate") AnnotationAssertion(Annotation( "ChEBI") "n-tetradecan-1-oate") AnnotationAssertion(Annotation( "ChEBI") "n-tetradecoate") AnnotationAssertion(Annotation( "ChEBI") "tetradecoate") AnnotationAssertion( "CHEBI:30807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron trichloride) AnnotationAssertion( "0") AnnotationAssertion( "Cl3Fe") AnnotationAssertion( "InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3") AnnotationAssertion( "RBTARNINKXHZNM-UHFFFAOYSA-K") AnnotationAssertion( "162.20310") AnnotationAssertion( "160.84149") AnnotationAssertion( "Cl[Fe](Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7705-08-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7705-08-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1903") AnnotationAssertion( "MolBase:1292") AnnotationAssertion( "Wikipedia:Iron(III)_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron trichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(III) chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "FeCl3") AnnotationAssertion(Annotation( "MolBase") "[FeCl3]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ferric chloride") AnnotationAssertion( "CHEBI:30808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron trichloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron dichloride) AnnotationAssertion( "0") AnnotationAssertion( "Cl2Fe") AnnotationAssertion( "InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2") AnnotationAssertion( "NMCUIPGRVMDVDB-UHFFFAOYSA-L") AnnotationAssertion( "126.75040") AnnotationAssertion( "125.87264") AnnotationAssertion( "Cl[Fe]Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-94-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7758-94-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4543") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1398") AnnotationAssertion( "MolBase:315") AnnotationAssertion( "Wikipedia:Iron(II)_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron dichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(II) chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "FeCl2") AnnotationAssertion(Annotation( "MolBase") "[FeCl2]") AnnotationAssertion(Annotation( "ChemIDplus") "ferrous chloride") AnnotationAssertion( "CHEBI:30812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron dichloride") SubClassOf( ) # Class: (decanoic acid) AnnotationAssertion( "A C10, straight-chain saturated fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O2") AnnotationAssertion( "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)") AnnotationAssertion( "GHVNFZFCNZKVNT-UHFFFAOYSA-N") AnnotationAssertion( "172.265") AnnotationAssertion( "172.14633") AnnotationAssertion( "C(CCCCCC)CCC(=O)O") AnnotationAssertion( "CHEBI:23572") AnnotationAssertion( "CHEBI:41906") AnnotationAssertion( "CHEBI:4347") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1754556") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:334-48-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:334-48-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:334-48-5") AnnotationAssertion( "DrugBank:DB03600") AnnotationAssertion( "ECMDB:ECMDB21204") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:69184") AnnotationAssertion( "HMDB:HMDB0000511") AnnotationAssertion( "KEGG:C01571") AnnotationAssertion( "KNApSAcK:C00001213") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010010") AnnotationAssertion( "MetaCyc:CPD-3617") AnnotationAssertion( "PDBeChem:DKA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19168249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20661498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24284257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24357269") AnnotationAssertion( "YMDB:YMDB00677") AnnotationAssertion(Annotation( "PDBeChem") "DECANOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Decanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "decanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-nonanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "10:0") AnnotationAssertion(Annotation( "ChEBI") "C10:0") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]8-COOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Decanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Decylic acid") AnnotationAssertion(Annotation( "ChEBI") "Dekansaeure") AnnotationAssertion(Annotation( "ChEBI") "Kaprinsaeure") AnnotationAssertion(Annotation( "ChEBI") "capric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "caprinic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "decoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "n-Capric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-decanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-decoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-decylic acid") AnnotationAssertion( "CHEBI:30813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "decanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (betaxolol) AnnotationAssertion( "A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C18H29NO3") AnnotationAssertion( "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3") AnnotationAssertion( "NWIUTZDMDHAVTP-UHFFFAOYSA-N") AnnotationAssertion( "307.42780") AnnotationAssertion( "307.21474") AnnotationAssertion( "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1") AnnotationAssertion( "CHEBI:101354") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1991268") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63659-18-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63659-18-7") AnnotationAssertion( "DrugBank:DB00195") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:356") AnnotationAssertion( "HMDB:HMDB0014341") AnnotationAssertion( "KEGG:C06849") AnnotationAssertion( "KEGG:D07526") AnnotationAssertion( "LINCS:LSM-1255") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1361581") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14971904") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15993593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1865331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2569884") AnnotationAssertion( "Patent:DE2649605") AnnotationAssertion( "Patent:US4252984") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1991268") AnnotationAssertion( "Wikipedia:Betaxolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol") AnnotationAssertion(Annotation( "ChEBI") "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "betaxolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "betaxolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "betaxololum") AnnotationAssertion( "CHEBI:3082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "betaxolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleate) AnnotationAssertion( "A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H33O2") AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-") AnnotationAssertion( "ZQPPMHVWECSIRJ-KTKRTIGZSA-M") AnnotationAssertion( "281.45342") AnnotationAssertion( "281.24860") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC([O-])=O") AnnotationAssertion( "CHEBI:14684") AnnotationAssertion( "CHEBI:25663") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1913148") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-06-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:344067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12429352") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1913148") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-octadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(9Z)-octadecenoate") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-9-octadecenoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "Oleat") AnnotationAssertion(Annotation( "CBN") "cis-9-octadecenoate") AnnotationAssertion(Annotation( "ChEBI") "oleic acid anion") AnnotationAssertion( "CHEBI:30823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxybutyric acid) AnnotationAssertion( "A 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8O3") AnnotationAssertion( "InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)") AnnotationAssertion( "SJZRECIVHVDYJC-UHFFFAOYSA-N") AnnotationAssertion( "104.10452") AnnotationAssertion( "104.04734") AnnotationAssertion( "OCCCC(O)=O") AnnotationAssertion( "CHEBI:1860") AnnotationAssertion( "CHEBI:20402") AnnotationAssertion( "CHEBI:386065") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720582") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:591-81-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:591-81-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:591-81-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:591-81-1") AnnotationAssertion( "DrugBank:DB01440") AnnotationAssertion( "KEGG:C00989") AnnotationAssertion( "KEGG:C01991") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050006") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15927467") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3361576") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720582") AnnotationAssertion( "Wikipedia:Oxybate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutyric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-carboxypropoxy acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxyalkanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxybutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Hydroxycarboxylic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "4-hydroxy-butyric acid") AnnotationAssertion(Annotation( "DrugBank") "GHB") AnnotationAssertion(Annotation( "DrugBank") "Gamma Hydroxybutyric Acid") AnnotationAssertion(Annotation( "DrugBank") "Xyrem") AnnotationAssertion(Annotation( "DrugBank") "gamma-Hydroxybutyric acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxybutyric acid") AnnotationAssertion(Annotation( "ChEBI") "oxy-n-butyric acid") AnnotationAssertion( "CHEBI:30830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adipic acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10O4") AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)") AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-N") AnnotationAssertion( "146.14120") AnnotationAssertion( "146.05791") AnnotationAssertion( "OC(=O)CCCCC(O)=O") AnnotationAssertion( "CHEBI:22268") AnnotationAssertion( "CHEBI:2489") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209788") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-04-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:124-04-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-04-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3474") AnnotationAssertion( "FAO/WHO_standards:174") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3166") AnnotationAssertion( "HMDB:HMDB0000448") AnnotationAssertion( "KEGG:C06104") AnnotationAssertion( "KEGG:D08839") AnnotationAssertion( "KNApSAcK:C00001178") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170048") AnnotationAssertion( "MetaCyc:ADIPATE") AnnotationAssertion( "PDBeChem:0L1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24895214") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209788") AnnotationAssertion( "Wikipedia:Adipic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adipic acid") AnnotationAssertion(Annotation( "IUPAC") "adipic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-butanedicarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,6-hexanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "Adipinsaeure") AnnotationAssertion(Annotation( "ChEBI") "E 355") AnnotationAssertion(Annotation( "ChEBI") "E-355") AnnotationAssertion(Annotation( "ChEBI") "E355") AnnotationAssertion(Annotation( "ChEBI") "INS No. 355") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "adipinic acid") AnnotationAssertion( "CHEBI:30832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adipic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adipate(1-)) AnnotationAssertion( "A dicarboxylic acid monoanion that is the conjugate base of adipic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H9O4") AnnotationAssertion( "InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1") AnnotationAssertion( "WNLRTRBMVRJNCN-UHFFFAOYSA-M") AnnotationAssertion( "145.13326") AnnotationAssertion( "145.05063") AnnotationAssertion( "OC(=O)CCCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904589") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326744") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904589") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-carboxypentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexanedioic acid, conjugate base") AnnotationAssertion(Annotation( "ChEBI") "hydrogen adipate") AnnotationAssertion( "CHEBI:30833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adipate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (orotate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H3N2O4") AnnotationAssertion( "InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1") AnnotationAssertion( "PXQPEWDEAKTCGB-UHFFFAOYSA-M") AnnotationAssertion( "155.08830") AnnotationAssertion( "155.00983") AnnotationAssertion( "[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1") AnnotationAssertion( "CHEBI:14698") AnnotationAssertion( "CHEBI:25719") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3651747") AnnotationAssertion(Annotation( "Beilstein") "CAS:73-97-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:464718") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate") AnnotationAssertion(Annotation( "UniProt") "orotate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orotate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bethanechol) AnnotationAssertion( "The carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H17N2O2") AnnotationAssertion( "InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1") AnnotationAssertion( "NZUPCNDJBJXXRF-UHFFFAOYSA-O") AnnotationAssertion( "161.22150") AnnotationAssertion( "161.12845") AnnotationAssertion( "CC(C[N+](C)(C)C)OC(N)=O") AnnotationAssertion( "CHEBI:506520") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1773706") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:674-38-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:674-38-4") AnnotationAssertion( "DrugBank:DB01019") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:358") AnnotationAssertion( "KEGG:C06850") AnnotationAssertion( "LINCS:LSM-5196") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17889543") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bethanechol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-hydroxypropyl)trimethylammonium carbamate") AnnotationAssertion(Annotation( "ChEMBL") "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion(Annotation( "DrugBank") "2-carbamoyloxypropyl-trimethylazanium") AnnotationAssertion(Annotation( "ChemIDplus") "amidopropyldimethylbetaine") AnnotationAssertion(Annotation( "ChemIDplus") "carbamoyl-beta-methylcholine") AnnotationAssertion(Annotation( "ChemIDplus") "carbamyl-beta-methylcholine") AnnotationAssertion( "CHEBI:3084") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bethanechol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycyrrhetinic acid) AnnotationAssertion( "A pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30.") AnnotationAssertion( "0") AnnotationAssertion( "C30H46O4") AnnotationAssertion( "InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1") AnnotationAssertion( "MPDGHEJMBKOTSU-YKLVYJNSSA-N") AnnotationAssertion( "470.68380") AnnotationAssertion( "470.33961") AnnotationAssertion( "[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O") AnnotationAssertion( "CHEBI:24417") AnnotationAssertion( "CHEBI:5507") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2229654") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1449-05-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:471-53-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:471-53-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3178") AnnotationAssertion( "KEGG:C02283") AnnotationAssertion( "KEGG:D00156") AnnotationAssertion( "KNApSAcK:C00003521") AnnotationAssertion( "PDBeChem:CBW") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14411793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17166674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18771671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24386942") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2229654") AnnotationAssertion( "Wikipedia:Glycyrrhetinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-hydroxy-11-oxoolean-12-en-30-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycyrrhetinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "18beta-glycyrrhetic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enoxolone") AnnotationAssertion( "CHEBI:30853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycyrrhetinic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiophene) AnnotationAssertion( "A monocyclic heteroarene that is furan in which the oxygen atom is replaced by a sulfur.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4S") AnnotationAssertion( "InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H") AnnotationAssertion( "YTPLMLYBLZKORZ-UHFFFAOYSA-N") AnnotationAssertion( "84.14000") AnnotationAssertion( "84.00337") AnnotationAssertion( "c1ccsc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:103222") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-02-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-02-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26113") AnnotationAssertion( "HMDB:HMDB0029718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11211052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15474614") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:103222") AnnotationAssertion( "Wikipedia:Thiophene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiophene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Thiophen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "thiofuran") AnnotationAssertion( "CHEBI:30856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiophene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alcohol) AnnotationAssertion( "A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom.") AnnotationAssertion( "0") AnnotationAssertion( "HOR") AnnotationAssertion( "17.007") AnnotationAssertion( "17.00274") AnnotationAssertion( "O[*]") AnnotationAssertion( "CHEBI:13804") AnnotationAssertion( "CHEBI:22288") AnnotationAssertion( "CHEBI:2553") AnnotationAssertion( "KEGG:C00069") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alcohols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an alcohol") AnnotationAssertion( "CHEBI:30879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alcohol") SubClassOf( ) # Class: (bicalutamide) AnnotationAssertion( "A racemate comprising of equal amounts of (R)-bicalutamide and (S)-bicalutamide. It is an oral non-steroidal antiandrogen used in the treatment of prostate cancer and hirsutism.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14F4N2O4S") AnnotationAssertion( "430.370") AnnotationAssertion( "430.06104") AnnotationAssertion( "CHEBI:91617") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5364666") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90357-06-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90357-06-5") AnnotationAssertion( "DrugBank:DB01128") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:367") AnnotationAssertion( "HMDB:HMDB0015260") AnnotationAssertion( "KEGG:C08160") AnnotationAssertion( "KEGG:D00961") AnnotationAssertion( "LINCS:LSM-1437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11915584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12015321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12017896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12421104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12959312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15509184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17313204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18062751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19194583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23527766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30784326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31099426") AnnotationAssertion( "Patent:EP100172") AnnotationAssertion( "Patent:US4636505") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5364666") AnnotationAssertion( "Wikipedia:Bicalutamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-bicalutamide") AnnotationAssertion(Annotation( "ChEBI") "(RS)-4'-cyano-alpha',alpha',alpha',-trifluoro-3-(4-fluorophenylsulphonyl)-2-hydroxy-2-methylpropiono-m-toluidide") AnnotationAssertion(Annotation( "ChEBI") "(RS)-bicalutamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bicadex") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bical") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bicalox") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bicamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bicatlon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bicusan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Binabic") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bypro") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Calumid") AnnotationAssertion(Annotation( "LINCS") Annotation( ) "Calutide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Calutol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Casodex") AnnotationAssertion(Annotation( "LINCS") Annotation( ) "Cosudex") AnnotationAssertion(Annotation( "ChemIDplus") "ICI 176,334") AnnotationAssertion(Annotation( "ChemIDplus") "ICI 176334") AnnotationAssertion(Annotation( "DrugBank") "ICI-176334") AnnotationAssertion(Annotation( "LINCS") Annotation( ) "Kalumid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ormandyl") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bicalutamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bicalutamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bicalutamidum") AnnotationAssertion(Annotation( "ChEBI") "racemic bicalutamide") AnnotationAssertion( "CHEBI:3090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bicalutamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucitol) AnnotationAssertion( "0") AnnotationAssertion( "C6H14O6") AnnotationAssertion( "182.172") AnnotationAssertion( "182.07904") AnnotationAssertion( "CHEBI:15093") AnnotationAssertion( "CHEBI:26724") AnnotationAssertion( "CHEBI:26726") AnnotationAssertion( "CHEBI:33795") AnnotationAssertion( "CHEBI:33796") AnnotationAssertion( "CHEBI:9201") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721909") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83165") AnnotationAssertion( "Wikipedia:Sorbitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sorbitol") AnnotationAssertion(Annotation( "ChEBI") "gulitol") AnnotationAssertion(Annotation( "IUPAC") "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol") AnnotationAssertion( "CHEBI:30911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-oxoglutaric acid) AnnotationAssertion( "An oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6O5") AnnotationAssertion( "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)") AnnotationAssertion( "KPGXRSRHYNQIFN-UHFFFAOYSA-N") AnnotationAssertion( "146.09810") AnnotationAssertion( "146.02152") AnnotationAssertion( "OC(=O)CCC(=O)C(O)=O") AnnotationAssertion( "CHEBI:1253") AnnotationAssertion( "CHEBI:19749") AnnotationAssertion( "CHEBI:40661") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1705689") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:328-50-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:328-50-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:328-50-7") AnnotationAssertion( "DrugBank:DB02926") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:602480") AnnotationAssertion( "HMDB:HMDB0000208") AnnotationAssertion( "KEGG:C00026") AnnotationAssertion( "KNApSAcK:C00000769") AnnotationAssertion( "MetaCyc:2-KETOGLUTARATE") AnnotationAssertion( "PDBeChem:AKG") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18990406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20155414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20200292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20583149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20636327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21964641") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1705689") AnnotationAssertion( "Wikipedia:Alpha-Ketoglutaric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxopentanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ketoglutaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxoglutaric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Ketoglutaric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-ketoglutaric acid") AnnotationAssertion( "CHEBI:30915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxoglutaric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-oxoglutarate(1-)) AnnotationAssertion( "A dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H5O5") AnnotationAssertion( "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1") AnnotationAssertion( "KPGXRSRHYNQIFN-UHFFFAOYSA-M") AnnotationAssertion( "145.09020") AnnotationAssertion( "145.01425") AnnotationAssertion( "OC(=O)CCC(=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4132418") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2159365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4132418") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-carboxy-2-oxobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ketoglutarate") AnnotationAssertion( "CHEBI:30916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxoglutarate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutarate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H6O4") AnnotationAssertion( "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2") AnnotationAssertion( "JFCQEDHGNNZCLN-UHFFFAOYSA-L") AnnotationAssertion( "130.09874") AnnotationAssertion( "130.02771") AnnotationAssertion( "[O-]C(=O)CCCC([O-])=O") AnnotationAssertion( "CHEBI:14322") AnnotationAssertion( "CHEBI:24327") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904695") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240388") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904695") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "glutarate") AnnotationAssertion( "CHEBI:30921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutarate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tartrate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-JCYAYHJZSA-L") AnnotationAssertion( "148.07096") AnnotationAssertion( "148.00189") AnnotationAssertion( "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:10961") AnnotationAssertion( "CHEBI:11018") AnnotationAssertion( "CHEBI:18711") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3906378") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-69-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:305937") AnnotationAssertion( "KEGG:C00898") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-tartrate") AnnotationAssertion(Annotation( "ChEBI") "(2R,3R)-2,3-dihydroxysuccinate") AnnotationAssertion(Annotation( "ChEBI") "(2R,3R)-tartrate") AnnotationAssertion(Annotation( "UniProt") "(2R,3R)-tartrate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(R,R)-Tartrate") AnnotationAssertion(Annotation( "ChEBI") "L-threarate") AnnotationAssertion( "CHEBI:30924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tartrate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tartrate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-LWMBPPNESA-L") AnnotationAssertion( "148.07096") AnnotationAssertion( "148.00189") AnnotationAssertion( "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:11077") AnnotationAssertion( "CHEBI:18807") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5740672") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326909") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-tartrate") AnnotationAssertion(Annotation( "ChEBI") "(2S,3S)-2,3-dihydroxysuccinate") AnnotationAssertion(Annotation( "ChEBI") "(2S,3S)-tartrate") AnnotationAssertion(Annotation( "UniProt") "(S,S)-tartrate") AnnotationAssertion(Annotation( "ChEBI") "D-threarate") AnnotationAssertion( "CHEBI:30927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tartrate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,3-dihydroxybutanedioate) AnnotationAssertion( "A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H4O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2") AnnotationAssertion( "FEWJPZIEWOKRBE-UHFFFAOYSA-L") AnnotationAssertion( "148.07096") AnnotationAssertion( "148.00189") AnnotationAssertion( "OC(C(O)C([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:26850") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1876435") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroxysuccinate") AnnotationAssertion(Annotation( "UniProt") "tartrate") AnnotationAssertion( "CHEBI:30929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-dihydroxybutanedioate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminopenicillanate) AnnotationAssertion( "-1") AnnotationAssertion( "C8H11N2O3S") AnnotationAssertion( "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1") AnnotationAssertion( "NGHVIOIJCVXTGV-ALEPSDHESA-M") AnnotationAssertion( "215.25062") AnnotationAssertion( "215.04959") AnnotationAssertion( "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O") AnnotationAssertion( "CHEBI:12207") AnnotationAssertion( "CHEBI:20704") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:604420") AnnotationAssertion( "KEGG:C02954") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:30938") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminopenicillanate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biguanide) AnnotationAssertion( "0") AnnotationAssertion( "C2H7N5") AnnotationAssertion( "InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)") AnnotationAssertion( "XNCOSPRUTUOJCJ-UHFFFAOYSA-N") AnnotationAssertion( "101.11068") AnnotationAssertion( "101.07015") AnnotationAssertion( "NC(=N)NC(N)=N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:507183") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-03-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-03-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240093") AnnotationAssertion( "KEGG:C07672") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3-triimidodicarbonic diamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Biguanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "biguanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2N-C(=NH)-NH-C(=NH)-NH2") AnnotationAssertion(Annotation( "IUPAC") "Hbig") AnnotationAssertion(Annotation( "IUPAC") "imidodicarbonimidic diamide") AnnotationAssertion( "CHEBI:3095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biguanide") SubClassOf( ) # Class: (trichloroacetic acid) AnnotationAssertion( "A monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine.") AnnotationAssertion( "0") AnnotationAssertion( "C2HCl3O2") AnnotationAssertion( "InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)") AnnotationAssertion( "YNJBWRMUSHSURL-UHFFFAOYSA-N") AnnotationAssertion( "163.38624") AnnotationAssertion( "161.90421") AnnotationAssertion( "OC(=O)C(Cl)(Cl)Cl") AnnotationAssertion( "CHEBI:27095") AnnotationAssertion( "CHEBI:9684") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:970119") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-03-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-03-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-03-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3627") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2842") AnnotationAssertion( "KEGG:C11150") AnnotationAssertion( "KEGG:D08633") AnnotationAssertion( "MetaCyc:CPD-9675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12573897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16298895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16815816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21269351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21332915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21457391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21497335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21523508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21529453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21549800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21716542") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:970119") AnnotationAssertion( "Wikipedia:Trichloroacetic_Acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trichloroacetic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloroacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "TCA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "TCA") AnnotationAssertion(Annotation( "ChEBI") "Trichloressigsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trichloracetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trichloroethanoic acid") AnnotationAssertion( "CHEBI:30956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichloroacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxybuprocaine) AnnotationAssertion( "A benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester \"caine\") used especially in ophthalmology and otolaryngology.") AnnotationAssertion( "0") AnnotationAssertion( "C17H28N2O3") AnnotationAssertion( "InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3") AnnotationAssertion( "CMHHMUWAYWTMGS-UHFFFAOYSA-N") AnnotationAssertion( "308.41580") AnnotationAssertion( "308.20999") AnnotationAssertion( "CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2288926") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-43-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-43-4") AnnotationAssertion( "DrugBank:DB00892") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3016") AnnotationAssertion( "HMDB:HMDB0015029") AnnotationAssertion( "KEGG:D08319") AnnotationAssertion( "LINCS:LSM-2069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25360701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3598888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6621359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8214534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9013953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion( "Patent:GB654484") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2288926") AnnotationAssertion( "Wikipedia:Oxybuprocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester") AnnotationAssertion(Annotation( "ChEMBL") "BENOXINATE") AnnotationAssertion(Annotation( "ChemIDplus") "Benoxil") AnnotationAssertion(Annotation( "DrugBank") "Benoxinate") AnnotationAssertion(Annotation( "ChemIDplus") "Butoxyaminobenzoyldiethylaminoethanol") AnnotationAssertion(Annotation( "HMDB") "Oxbarukain") AnnotationAssertion(Annotation( "HMDB") "Oxibuprokain") AnnotationAssertion(Annotation( "ChemIDplus") "Oxybucaine") AnnotationAssertion(Annotation( "ChemIDplus") "Oxyriprocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxibuprocaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxybuprocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxybuprocainum") AnnotationAssertion( "CHEBI:309594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxybuprocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bile acid) AnnotationAssertion( "Any member of a group of hydroxy-5beta-cholanic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine. In mammals bile acids almost invariably have 5beta-configuration.") AnnotationAssertion( "KEGG:C01558") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bile acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5beta-bile acid") AnnotationAssertion(Annotation( "ChEBI") "5beta-bile acids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bile salt") AnnotationAssertion(Annotation( "ChEBI") "Gallensaeure") AnnotationAssertion(Annotation( "ChEBI") "Gallensaeuren") AnnotationAssertion(Annotation( "ChEBI") "bile acids") AnnotationAssertion( "CHEBI:3098") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bile acid") SubClassOf( ) SubClassOf( ) # Class: (docosan-1-ol) AnnotationAssertion( "A long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. It is a non-prescription medicine approved by the FDA to shorten healing time of cold sores.") AnnotationAssertion( "0") AnnotationAssertion( "C22H46O") AnnotationAssertion( "InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3") AnnotationAssertion( "NOPFSRXAKWQILS-UHFFFAOYSA-N") AnnotationAssertion( "326.60004") AnnotationAssertion( "326.35487") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCCCCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1770470") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:661-19-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:661-19-8") AnnotationAssertion( "DrugBank:DB00632") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:940") AnnotationAssertion( "FooDB:FDB007105") AnnotationAssertion( "HMDB:HMDB0014770") AnnotationAssertion( "KNApSAcK:C00030805") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12196766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12367721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12383719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12383720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17055542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20210688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28742922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31711663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32353392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35018617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35106853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35262481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35582396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36483200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36657569") AnnotationAssertion( "Patent:GB2484201") AnnotationAssertion( "Patent:US2011146702") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1770470") AnnotationAssertion( "Wikipedia:1-Docosanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "docosan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-docosanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Abreva") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tadenan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "behenic alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "behenyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "docosanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "docosyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "n-docosanol") AnnotationAssertion( "CHEBI:31000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valerate) AnnotationAssertion( "A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1") AnnotationAssertion( "NQPDZGIKBAWPEJ-UHFFFAOYSA-M") AnnotationAssertion( "101.12376") AnnotationAssertion( "101.06080") AnnotationAssertion( "CCCCC([O-])=O") AnnotationAssertion( "CHEBI:14751") AnnotationAssertion( "CHEBI:25890") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903735") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10023-74-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18783570") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903735") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]3-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "n-propylacetate") AnnotationAssertion(Annotation( "UniProt") "pentanoate") AnnotationAssertion(Annotation( "ChemIDplus") "pentanoic acid, ion(1-)") AnnotationAssertion( "CHEBI:31011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valerate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biperiden) AnnotationAssertion( "A member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C21H29NO") AnnotationAssertion( "InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2") AnnotationAssertion( "YSXKPIUOCJLQIE-UHFFFAOYSA-N") AnnotationAssertion( "311.46110") AnnotationAssertion( "311.22491") AnnotationAssertion( "OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1") AnnotationAssertion( "CHEBI:251063") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:290038") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:514-65-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:514-65-8") AnnotationAssertion( "DrugBank:DB00810") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:374") AnnotationAssertion( "KEGG:C07941") AnnotationAssertion( "KEGG:D00779") AnnotationAssertion( "LINCS:LSM-1235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10877003") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25160769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25466702") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26479221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28216067") AnnotationAssertion( "Patent:US2789110") AnnotationAssertion( "Wikipedia:Biperiden") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(bicyclo[2.2.1]hept-5-en-2-yl)-1-phenyl-3-(piperidin-1-yl)propan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol") AnnotationAssertion(Annotation( "ChEBI") "alpha-5-norbornen-2-yl-alpha-phenyl-1-piperidinepropanol") AnnotationAssertion(Annotation( "ChEBI") "alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "biperiden") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "biperidene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "biperideno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "biperidenum") AnnotationAssertion( "CHEBI:3112") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biperiden") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aceclofenac) AnnotationAssertion( "A monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl2NO4") AnnotationAssertion( "InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)") AnnotationAssertion( "MNIPYSSQXLZQLJ-UHFFFAOYSA-N") AnnotationAssertion( "354.18500") AnnotationAssertion( "353.02216") AnnotationAssertion( "OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89796-99-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:89796-99-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:43") AnnotationAssertion( "KEGG:D01545") AnnotationAssertion( "LINCS:LSM-5762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11511027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22807412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23944964") AnnotationAssertion( "Patent:ES8404783") AnnotationAssertion( "Patent:US4548952") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4884476") AnnotationAssertion( "Wikipedia:Aceclofenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetoxy)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid") AnnotationAssertion(Annotation( "ChEBI") "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester") AnnotationAssertion(Annotation( "ChEBI") "2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cincofen") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Clanza") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Hifenac") AnnotationAssertion(Annotation( "ChEBI") "PR-82/3") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aceclofenac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aceclofenac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aceclofenaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aceclofenacum") AnnotationAssertion(Annotation( "ChEBI") "glycolic acid [o-(2,6-dichloroanilino)phenyl]acetate ester") AnnotationAssertion( "CHEBI:31159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aceclofenac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acemetacin) AnnotationAssertion( "A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin.") AnnotationAssertion( "0") AnnotationAssertion( "C21H18ClNO6") AnnotationAssertion( "InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)") AnnotationAssertion( "FSQKKOOTNAMONP-UHFFFAOYSA-N") AnnotationAssertion( "415.82400") AnnotationAssertion( "415.08227") AnnotationAssertion( "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53164-05-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:47") AnnotationAssertion( "KEGG:D01582") AnnotationAssertion( "LINCS:LSM-5753") AnnotationAssertion( "Patent:DE2234651") AnnotationAssertion( "Patent:US3910952") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:501672") AnnotationAssertion( "Wikipedia:Acemetacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Acemix") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Emflex") AnnotationAssertion(Annotation( "ChemIDplus") "K 708") AnnotationAssertion(Annotation( "ChemIDplus") "K-708") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rantudil") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Solart") AnnotationAssertion(Annotation( "ChEBI") "TV-1322") AnnotationAssertion(Annotation( "ChemIDplus") "TVX 3322") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acemetacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acemetacina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acemetacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acemetacinum") AnnotationAssertion(Annotation( "ChEBI") "indometacin carboxymethyl ester") AnnotationAssertion(Annotation( "ChEBI") "indometacin glycolic ester") AnnotationAssertion(Annotation( "ChEBI") "indomethacin carboxymethyl ester") AnnotationAssertion(Annotation( "ChEBI") "indomethacin glycolic ester") AnnotationAssertion( "CHEBI:31162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acemetacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adapalene) AnnotationAssertion( "A naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether.") AnnotationAssertion( "0") AnnotationAssertion( "C28H28O3") AnnotationAssertion( "InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)") AnnotationAssertion( "LZCDAPDGXCYOEH-UHFFFAOYSA-N") AnnotationAssertion( "412.521") AnnotationAssertion( "412.20384") AnnotationAssertion( "C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106685-40-9") AnnotationAssertion( "DrugBank:DB00210") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:87") AnnotationAssertion( "KEGG:D01112") AnnotationAssertion( "LINCS:LSM-37048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11594670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25016424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26398439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26483036") AnnotationAssertion( "Patent:EP199636") AnnotationAssertion( "Patent:US4717720") AnnotationAssertion( "Wikipedia:Adapalene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(3-adamantan-1-yl-4-methoxyphenyl)naphthalene-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adaferin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Differine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "adapalene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "adapalene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "adapaleno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "adapalenum") AnnotationAssertion( "CHEBI:31174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adapalene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adipiodone) AnnotationAssertion( "An organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography.") AnnotationAssertion( "0") AnnotationAssertion( "C20H14I6N2O6") AnnotationAssertion( "InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)") AnnotationAssertion( "FFINMCNLQNTKLU-UHFFFAOYSA-N") AnnotationAssertion( "1139.767") AnnotationAssertion( "1139.51201") AnnotationAssertion( "C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(O)=O)I)I)I)C(O)=O)I") AnnotationAssertion( "CHEBI:43294") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2230896") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:606-17-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:606-17-7") AnnotationAssertion( "DrugBank:DB04711") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1455") AnnotationAssertion( "HMDB:HMDB0015581") AnnotationAssertion( "KEGG:D01774") AnnotationAssertion( "LINCS:LSM-3496") AnnotationAssertion( "PDBeChem:IDB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13696912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:437434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4403049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4406624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6452104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:678750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7105412") AnnotationAssertion( "Wikipedia:Adipiodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-[(1,6-dioxohexane-1,6-diyl)diimino]bis(2,4,6-triiodobenzoic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "3,3'-(adipoyldiimino)bis(2,4,6-triiodobenzoic acid)") AnnotationAssertion(Annotation( "LINCS") Annotation( ) "Cholografin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cholospect") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Transbilix") AnnotationAssertion(Annotation( "ChemIDplus") "adipiodon") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "adipiodona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "adipiodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "adipiodonum") AnnotationAssertion(Annotation( "ChemIDplus") "bilignost") AnnotationAssertion(Annotation( "WHO_MedNet") "bilignostum") AnnotationAssertion(Annotation( "ChemIDplus") "biligrafin") AnnotationAssertion(Annotation( "ChEBI") "biligrafine") AnnotationAssertion(Annotation( "ChEBI") "bilipolinum") AnnotationAssertion(Annotation( "ChEBI") "endocistobil") AnnotationAssertion(Annotation( "ChEBI") "endographin") AnnotationAssertion(Annotation( "WHO_MedNet") "iodipamide") AnnotationAssertion( "CHEBI:31176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adipiodone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aklavinone) AnnotationAssertion( "0") AnnotationAssertion( "C22H20O8") AnnotationAssertion( "InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1") AnnotationAssertion( "RACGRCLGVYXIAO-YOKWENHESA-N") AnnotationAssertion( "412.38940") AnnotationAssertion( "412.11582") AnnotationAssertion( "CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3041138") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16234-96-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16234-96-1") AnnotationAssertion( "KEGG:C12424") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aklavinone") AnnotationAssertion(Annotation( "UniProt") "aklavinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Aclavinone") AnnotationAssertion(Annotation( "ChEBI") "Aklavinon") AnnotationAssertion( "CHEBI:31181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aklavinone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alfacalcidol) AnnotationAssertion( "A member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism.") AnnotationAssertion( "0") AnnotationAssertion( "C27H44O2") AnnotationAssertion( "InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1") AnnotationAssertion( "OFHCOWSQAMBJIW-AVJTYSNKSA-N") AnnotationAssertion( "400.63710") AnnotationAssertion( "400.33413") AnnotationAssertion( "CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41294-56-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:41294-56-8") AnnotationAssertion( "DrugBank:DB01436") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:130") AnnotationAssertion( "HMDB:HMDB0015504") AnnotationAssertion( "KEGG:D01518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17438884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17668216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20827552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22527138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24119718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24414552") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2064794") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3-diol") AnnotationAssertion(Annotation( "UniProt") "alfacalcidol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5Z,7E)-9,10-seco-5,7,10(19)-cholestatrien-1alpha,3beta-diol") AnnotationAssertion(Annotation( "ChemIDplus") "1alpha-hydroxy-vitamin D3") AnnotationAssertion(Annotation( "ChemIDplus") "1alpha-hydroxycholecalciferol") AnnotationAssertion(Annotation( "ChemIDplus") "1alpha-hydroxyvitamin D3") AnnotationAssertion(Annotation( "ChEBI") "9,10-secocholesta-5,7,10(19)-triene-1alpha,3beta-diol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Alsiodol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfacalcidol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfacalcidolum") AnnotationAssertion( "CHEBI:31186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alfacalcidol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Allylestrenol) AnnotationAssertion( "0") AnnotationAssertion( "C21H32O") AnnotationAssertion( "InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "ATXHVCQZZJYMCF-XUDSTZEESA-N") AnnotationAssertion( "300.479") AnnotationAssertion( "300.24532") AnnotationAssertion( "C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:432-60-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:125") AnnotationAssertion( "HMDB:HMDB0015500") AnnotationAssertion( "KEGG:C12811") AnnotationAssertion( "KEGG:D01374") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Allylestrenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "gestanin") AnnotationAssertion(Annotation( "DrugCentral") "gestanol") AnnotationAssertion(Annotation( "DrugCentral") "gestanon") AnnotationAssertion(Annotation( "DrugCentral") "orageston") AnnotationAssertion( "CHEBI:31189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Allylestrenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alminoprofen) AnnotationAssertion( "A substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17NO2") AnnotationAssertion( "InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)") AnnotationAssertion( "FPHLBGOJWPEVME-UHFFFAOYSA-N") AnnotationAssertion( "219.27960") AnnotationAssertion( "219.12593") AnnotationAssertion( "CC(C(O)=O)c1ccc(NCC(C)=C)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:39718-89-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:39718-89-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:126") AnnotationAssertion( "KEGG:D01513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1783327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2076851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23306154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24036363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4066887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9933032") AnnotationAssertion( "Patent:FR2137211") AnnotationAssertion( "Patent:US3957850") AnnotationAssertion( "Wikipedia:Alminoprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-((2-Methylallyl)amino)phenyl)propansaeure") AnnotationAssertion(Annotation( "ChEBI") "2-{4-[(2-methylprop-2-en-1-yl)amino]phenyl}propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "BRN 2373633") AnnotationAssertion(Annotation( "ChemIDplus") "EB 382") AnnotationAssertion(Annotation( "ChemIDplus") "EB-382") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Minalfen") AnnotationAssertion(Annotation( "ChemIDplus") "acide (methallylamino-4 phenyl)-2 propionique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alminoprofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alminoprofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alminoprofeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alminoprofenum") AnnotationAssertion(Annotation( "ChEBI") "alpha-methyl-4-[(2-methyl-2-propenyl)amino]benzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-((2-Methylallyl)amino)hydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-((2-methylallyl)amino)hydratropic acid") AnnotationAssertion( "CHEBI:31190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alminoprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amcinonide) AnnotationAssertion( "0") AnnotationAssertion( "C28H35FO7") AnnotationAssertion( "InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1") AnnotationAssertion( "ILKJAFIWWBXGDU-MOGDOJJUSA-N") AnnotationAssertion( "502.57170") AnnotationAssertion( "502.23668") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC3(CCCC3)O[C@@]12C(=O)COC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51022-69-6") AnnotationAssertion( "DrugBank:DB00288") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:150") AnnotationAssertion( "KEGG:D01387") AnnotationAssertion( "Patent:DE2437847") AnnotationAssertion( "Wikipedia:Amcinonide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "16alpha,17alpha-(cyclopentane-1,1-diyldioxy)-9-fluoro-11beta-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Triamcinolonacetatcyclopentanonid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amcinonida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amcinonide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "amcinonidum") AnnotationAssertion( "CHEBI:31199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amcinonide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amlexanox) AnnotationAssertion( "A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14N2O4") AnnotationAssertion( "InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)") AnnotationAssertion( "SGRYPYWGNKJSDL-UHFFFAOYSA-N") AnnotationAssertion( "298.29340") AnnotationAssertion( "298.09536") AnnotationAssertion( "CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O") AnnotationAssertion( "CHEBI:250549") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:556384") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68302-57-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:68302-57-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68302-57-8") AnnotationAssertion( "DrugBank:DB01025") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:182") AnnotationAssertion( "KEGG:D01828") AnnotationAssertion( "LINCS:LSM-5432") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3989816") AnnotationAssertion( "Wikipedia:Amlexanox") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-7-isopropyl-5-oxo-5H-(1)benzopyrano(2,3-b)pyridine-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amlexanox") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "amlexanoxo") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "amlexanoxum") AnnotationAssertion( "CHEBI:31205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amlexanox") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium chloride) AnnotationAssertion( "An inorganic chloride having ammonium as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "Cl.H4N") AnnotationAssertion( "ClH4N") AnnotationAssertion( "InChI=1S/ClH.H3N/h1H;1H3") AnnotationAssertion( "NLXLAEXVIDQMFP-UHFFFAOYSA-N") AnnotationAssertion( "53.49120") AnnotationAssertion( "53.00323") AnnotationAssertion( "[Cl-].[H][N+]([H])([H])[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:12125-02-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12125-02-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:12125-02-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:10120") AnnotationAssertion( "KEGG:C12538") AnnotationAssertion( "KEGG:D01139") AnnotationAssertion( "Wikipedia:Ammonium_Chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ammonium chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ammoniumchlorid") AnnotationAssertion(Annotation( "IUPAC") "NH4Cl") AnnotationAssertion(Annotation( "IUPAC") "[NH4]Cl") AnnotationAssertion(Annotation( "ChEBI") "azanium chloride") AnnotationAssertion( "CHEBI:31206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antipyrine) AnnotationAssertion( "A pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O") AnnotationAssertion( "InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3") AnnotationAssertion( "VEQOALNAAJBPNY-UHFFFAOYSA-N") AnnotationAssertion( "188.22580") AnnotationAssertion( "188.09496") AnnotationAssertion( "Cc1cc(=O)n(-c2ccccc2)n1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:157775") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-80-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-80-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-80-0") AnnotationAssertion( "DrugBank:DB01435") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:861") AnnotationAssertion( "HMDB:HMDB0015503") AnnotationAssertion( "KEGG:C13244") AnnotationAssertion( "KEGG:D01776") AnnotationAssertion( "LINCS:LSM-3038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24345239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25038548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25435228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25631541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26703262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:157775") AnnotationAssertion( "Wikipedia:Antipyrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antipyrine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Antipyrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dimethyl-1-phenyl-5-pyrazolone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fenazona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "phenazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenazonum") AnnotationAssertion( "CHEBI:31225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antipyrine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arbekacin sulfate) AnnotationAssertion( "0") AnnotationAssertion( "C22H44N6O10.H2O4S") AnnotationAssertion( "InChI=1S/C22H44N6O10.H2O4S/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22;1-5(2,3)4/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34);(H2,1,2,3,4)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+;/m0./s1") AnnotationAssertion( "UTUVRPOLEMRKQC-XDJMXTNXSA-N") AnnotationAssertion( "650.69868") AnnotationAssertion( "650.27927") AnnotationAssertion( "OS(O)(=O)=O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104931-87-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:104931-87-5") AnnotationAssertion( "KEGG:D01523") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide sulfate") AnnotationAssertion(Annotation( "KEGG_DRUG") "Arbekacin sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-4))-N'-(4-amino-2-hydroxy-1-oxobutyl)-2-deoxy-, (S)-, sulfate (salt)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Habekacin") AnnotationAssertion( "CHEBI:31233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arbekacin sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aripiprazole) AnnotationAssertion( "An N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27Cl2N3O2") AnnotationAssertion( "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)") AnnotationAssertion( "CEUORZQYGODEFX-UHFFFAOYSA-N") AnnotationAssertion( "448.390") AnnotationAssertion( "447.14803") AnnotationAssertion( "ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129722-12-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:129722-12-9") AnnotationAssertion( "Chemspider:54790") AnnotationAssertion( "DrugBank:DB01238") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:242") AnnotationAssertion( "FooDB:FDB004879") AnnotationAssertion( "HMDB:HMDB0005042") AnnotationAssertion( "KEGG:C12564") AnnotationAssertion( "KEGG:D01164") AnnotationAssertion( "LINCS:LSM-5776") AnnotationAssertion( "PDBeChem:9SC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12063084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12784105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14998222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15019558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15189766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15257633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15825673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16401666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16508892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16554739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16648324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16880478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17115868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17472545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17501690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18021764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18646161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18720421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18765484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18788833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19412463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19956463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20201815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30292748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30411049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30856161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31152368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31320322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32891516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33064050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33347031") AnnotationAssertion( "Patent:EP367141") AnnotationAssertion( "Patent:US5006528") AnnotationAssertion( "Wikipedia:Aripiprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone") AnnotationAssertion(Annotation( "PDBeChem") "7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one") AnnotationAssertion(Annotation( "ChEBI") "7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Abilify") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Abilify Discmelt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Abilify Maintena") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Abilify MyCite") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Abilitat") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Arpizol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Asprito") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Discmelt") AnnotationAssertion(Annotation( "ChemIDplus") "OPC 14597") AnnotationAssertion(Annotation( "ChemIDplus") "OPC 31") AnnotationAssertion(Annotation( "ChemIDplus") "OPC-14597") AnnotationAssertion(Annotation( "ChemIDplus") "OPC-31") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Pripiprazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aripiprazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aripiprazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aripiprazolum") AnnotationAssertion( "CHEBI:31236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aripiprazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Bisacodyl) AnnotationAssertion( "0") AnnotationAssertion( "C22H19NO4") AnnotationAssertion( "InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3") AnnotationAssertion( "KHOITXIGCFIULA-UHFFFAOYSA-N") AnnotationAssertion( "361.391") AnnotationAssertion( "361.13141") AnnotationAssertion( "CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3") AnnotationAssertion( "CHEBI:92700") AnnotationAssertion(Annotation( "DrugCentral") "CAS:603-50-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:603-50-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:375") AnnotationAssertion( "KEGG:D00245") AnnotationAssertion( "LINCS:LSM-2883") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bisacodyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DULCOLAX (TN)") AnnotationAssertion(Annotation( "DrugCentral") "brocalax") AnnotationAssertion(Annotation( "DrugCentral") "dulcolax") AnnotationAssertion( "CHEBI:3125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bisacodyl") SubClassOf( ) # Class: (5,5-diethylbarbituric acid) AnnotationAssertion( "A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid).") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N2O3") AnnotationAssertion( "InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)") AnnotationAssertion( "FTOAOBMCPZCFFF-UHFFFAOYSA-N") AnnotationAssertion( "184.19256") AnnotationAssertion( "184.08479") AnnotationAssertion( "CCC1(CC)C(=O)NC(=O)NC1=O") AnnotationAssertion( "CHEBI:102256") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:163999") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-44-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-44-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-44-3") AnnotationAssertion( "DrugBank:DB01483") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:289") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4113") AnnotationAssertion( "KEGG:D01740") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10866370") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17827020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20681553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:163999") AnnotationAssertion( "Wikipedia:Barbital") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5,5-diethylbarbituric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "ChEMBL") "5,5-Diethyl-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "ChEMBL") "5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Barbital") AnnotationAssertion(Annotation( "ChemIDplus") "Barbitone") AnnotationAssertion(Annotation( "ChemIDplus") "DEBA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Veronal") AnnotationAssertion(Annotation( "ChEBI") "diethylmalonyl urea") AnnotationAssertion( "CHEBI:31252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5,5-diethylbarbituric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bentiromide) AnnotationAssertion( "The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas.") AnnotationAssertion( "0") AnnotationAssertion( "C23H20N2O5") AnnotationAssertion( "InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1") AnnotationAssertion( "SPPTWHFVYKCNNK-FQEVSTJZSA-N") AnnotationAssertion( "404.41530") AnnotationAssertion( "404.13722") AnnotationAssertion( "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2910938") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:37106-97-1") AnnotationAssertion( "DrugBank:DB00522") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:316") AnnotationAssertion( "KEGG:D01346") AnnotationAssertion( "Patent:DE2156835") AnnotationAssertion( "Patent:US3801562") AnnotationAssertion( "Wikipedia:Bentiromide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "4-(N-benzoyl-L-tyrosylamino)benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "BT-PABA") AnnotationAssertion(Annotation( "DrugBank") "BTPABA") AnnotationAssertion(Annotation( "ChemIDplus") "N-benzoyl-L-tyrosyl-p-aminobenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "N-benzoyl-L-tyrosyl-p-aminobenzoic acid") AnnotationAssertion(Annotation( "DrugBank") "PFD") AnnotationAssertion(Annotation( "DrugBank") "PFT") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bentiromide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bentiromido") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bentiromidum") AnnotationAssertion(Annotation( "ChemIDplus") "benzoyltyrosyl-p-aminobenzoic acid") AnnotationAssertion( "CHEBI:31263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bentiromide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bisoprolol) AnnotationAssertion( "0") AnnotationAssertion( "C18H31NO4") AnnotationAssertion( "InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3") AnnotationAssertion( "VHYCDWMUTMEGQY-UHFFFAOYSA-N") AnnotationAssertion( "325.44308") AnnotationAssertion( "325.22531") AnnotationAssertion( "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66722-44-9") AnnotationAssertion( "DrugBank:DB00612") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:380") AnnotationAssertion( "KEGG:C06852") AnnotationAssertion( "KEGG:D02342") AnnotationAssertion( "LINCS:LSM-1886") AnnotationAssertion( "Patent:BE859425") AnnotationAssertion( "Patent:US4258062") AnnotationAssertion( "Wikipedia:Bisoprolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bisoprolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bisoprolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bisoprolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bisoprololum") AnnotationAssertion( "CHEBI:3127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bisoprolol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bifonazole) AnnotationAssertion( "A racemate comprising equimolar amounts of R- and S-bifonazole. It is a broad spectrum antifungal drug used for the treatment of fungal skin and nail infections.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N2") AnnotationAssertion( "310.39170") AnnotationAssertion( "310.14700") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60628-96-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:60628-96-8") AnnotationAssertion( "DrugBank:DB04794") AnnotationAssertion( "HMDB:HMDB0015583") AnnotationAssertion( "KEGG:D01775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21746947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23066185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23283047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23467055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23586591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24215461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24849495") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:618427") AnnotationAssertion( "Wikipedia:Bifonazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-(p,alpha-Diphenylbenzyl)imidazole") AnnotationAssertion(Annotation( "ChEBI") "(+-)-bifonazole") AnnotationAssertion(Annotation( "DrugBank") "(+-)1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-bifonazole") AnnotationAssertion(Annotation( "DrugBank") "1-((4-Biphenylyl)phenylmethyl)-1H-imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(alpha-(4-Biphenylyl)benzyl)imidazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mycospor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "bifonazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bifonazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bifonazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "bifonazolum") AnnotationAssertion(Annotation( "ChEBI") "rac-bifonazole") AnnotationAssertion(Annotation( "ChEBI") "racemic bifonazole") AnnotationAssertion( "CHEBI:31286") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bifonazole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Bisibuthiamine) AnnotationAssertion( "0") AnnotationAssertion( "C32H46N8O6S2") AnnotationAssertion( "InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+") AnnotationAssertion( "CKHJPWQVLKHBIH-GPAWKIAZSA-N") AnnotationAssertion( "702.891") AnnotationAssertion( "702.29817") AnnotationAssertion( "CC(C)C(=O)OCC\\C(SS\\C(CCOC(=O)C(C)C)=C(/C)N(Cc1cnc(C)nc1N)C=O)=C(\\C)N(Cc1cnc(C)nc1N)C=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3286-46-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2494") AnnotationAssertion( "KEGG:C12750") AnnotationAssertion( "KEGG:D01319") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bisibuthiamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulbutiamine") AnnotationAssertion(Annotation( "DrugCentral") "bisibutiamine") AnnotationAssertion(Annotation( "DrugCentral") "sulbuthiamine") AnnotationAssertion(Annotation( "DrugCentral") "sulbutiamin") AnnotationAssertion(Annotation( "DrugCentral") "vitaberin") AnnotationAssertion(Annotation( "DrugCentral") "youvitan") AnnotationAssertion( "CHEBI:31290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bisibuthiamine") SubClassOf( ) # Class: (bismuth subcarbonate) AnnotationAssertion( "0") AnnotationAssertion( "CBi2O5") AnnotationAssertion( "InChI=1S/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2") AnnotationAssertion( "MGLUJXPJRXTKJM-UHFFFAOYSA-L") AnnotationAssertion( "509.96846") AnnotationAssertion( "509.93537") AnnotationAssertion( "O=[Bi]OC(=O)O[Bi]=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5892-10-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1473121") AnnotationAssertion( "KEGG:D01757") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4-dioxa-1,5-dibismapentane-1,3,5-trione") AnnotationAssertion(Annotation( "ChemIDplus") "bismuth subcarbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane") AnnotationAssertion(Annotation( "ChemIDplus") "dibismuth carbonate dioxide") AnnotationAssertion( "CHEBI:31291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth subcarbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bismuth subgallate) AnnotationAssertion( "0") AnnotationAssertion( "C7H5BiO6") AnnotationAssertion( "InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3") AnnotationAssertion( "JAONZGLTYYUPCT-UHFFFAOYSA-K") AnnotationAssertion( "394.09138") AnnotationAssertion( "393.98901") AnnotationAssertion( "O[Bi]1Oc2cc(cc(O)c2O1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-26-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99-26-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4531") AnnotationAssertion( "KEGG:D01398") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,7-dihydroxy-1,3,2-benzodioxabismole-5-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "bismuth subgallate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Dermatol") AnnotationAssertion(Annotation( "ChemIDplus") "Wismutgallathydroxid") AnnotationAssertion(Annotation( "ChemIDplus") "basic bismuth 3,4,5-trihydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "basisches Wismutgallat") AnnotationAssertion(Annotation( "ChemIDplus") "gallic acid bismuth basic salt") AnnotationAssertion( "CHEBI:31292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth subgallate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Bismuth subnitrate) AnnotationAssertion( "0") AnnotationAssertion( "H2BiN3O9") AnnotationAssertion( "InChI=1S/Bi.H2NO3.2NO3/c;3*2-1(3)4/h;1-2H;;/q+3;3*-1") AnnotationAssertion( "HWSISDHAHRVNMT-UHFFFAOYSA-N") AnnotationAssertion( "397.011") AnnotationAssertion( "396.95950") AnnotationAssertion( "O[NH+]([O-])O[Bi](O[N+]([O-])=O)O[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1304-85-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1304-85-4") AnnotationAssertion( "KEGG:C13102") AnnotationAssertion( "KEGG:D01642") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bismuth subnitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bismuth hydroxide nitrate oxide") AnnotationAssertion( "CHEBI:31293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bismuth subnitrate") SubClassOf( ) # Class: (Bromazepam) AnnotationAssertion( "0") AnnotationAssertion( "C14H10BrN3O") AnnotationAssertion( "InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)") AnnotationAssertion( "VMIYHDSEFNYJSL-UHFFFAOYSA-N") AnnotationAssertion( "316.153") AnnotationAssertion( "315.00072") AnnotationAssertion( "BrC=1C=C2C(=NCC(NC2=CC1)=O)C3=CC=CC=N3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1812-30-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:399") AnnotationAssertion( "HMDB:HMDB0015511") AnnotationAssertion( "KEGG:D01245") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bromazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lectopam (TN)") AnnotationAssertion(Annotation( "DrugCentral") "durazanil") AnnotationAssertion( "CHEBI:31302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bromazepam") SubClassOf( ) # Class: (Bromperidol) AnnotationAssertion( "0") AnnotationAssertion( "C21H23BrFNO2") AnnotationAssertion( "InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2") AnnotationAssertion( "RKLNONIVDFXQRX-UHFFFAOYSA-N") AnnotationAssertion( "420.316") AnnotationAssertion( "419.08962") AnnotationAssertion( "C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F") AnnotationAssertion( "CHEBI:94747") AnnotationAssertion(Annotation( "DrugCentral") "CAS:10457-90-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10457-90-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:407") AnnotationAssertion( "KEGG:D01101") AnnotationAssertion( "LINCS:LSM-5849") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bromperidol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "azurene") AnnotationAssertion(Annotation( "DrugCentral") "bromoperidol") AnnotationAssertion(Annotation( "DrugCentral") "bromperidol HCl") AnnotationAssertion(Annotation( "DrugCentral") "bromperidol hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "impromen") AnnotationAssertion(Annotation( "DrugCentral") "tesoprel") AnnotationAssertion( "CHEBI:31305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bromperidol") SubClassOf( ) # Class: (Bronopol) AnnotationAssertion( "0") AnnotationAssertion( "C3H6BrNO4") AnnotationAssertion( "InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2") AnnotationAssertion( "LVDKZNITIUWNER-UHFFFAOYSA-N") AnnotationAssertion( "199.988") AnnotationAssertion( "198.94802") AnnotationAssertion( "OCC(Br)(CO)[N+]([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-51-7") AnnotationAssertion( "KEGG:C13034") AnnotationAssertion( "KEGG:D01577") AnnotationAssertion( "PPDB:98") AnnotationAssertion( "VSDB:98") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bronopol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bronopol") SubClassOf( ) # Class: (Brotizolam) AnnotationAssertion( "0") AnnotationAssertion( "C15H10BrClN4S") AnnotationAssertion( "InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3") AnnotationAssertion( "UMSGKTJDUHERQW-UHFFFAOYSA-N") AnnotationAssertion( "393.690") AnnotationAssertion( "391.94981") AnnotationAssertion( "BrC1=CC2=C(S1)N3C(CN=C2C4=C(Cl)C=CC=C4)=NN=C3C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57801-81-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:409") AnnotationAssertion( "KEGG:D01744") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Brotizolam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lendormin (TN)") AnnotationAssertion(Annotation( "DrugCentral") "lendorm") AnnotationAssertion(Annotation( "DrugCentral") "mederantil") AnnotationAssertion( "CHEBI:31308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Brotizolam") SubClassOf( ) # Class: (bufexamac) AnnotationAssertion( "A hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO3") AnnotationAssertion( "InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)") AnnotationAssertion( "MXJWRABVEGLYDG-UHFFFAOYSA-N") AnnotationAssertion( "223.26830") AnnotationAssertion( "223.12084") AnnotationAssertion( "CCCCOc1ccc(CC(=O)NO)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2438-72-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3047") AnnotationAssertion( "KEGG:D01271") AnnotationAssertion( "LINCS:LSM-5494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12635026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:140084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14607020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18353041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19093092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21392031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21429689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21950459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22881467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2529420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2958428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3388925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:350491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3555968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:509935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7750277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9165205") AnnotationAssertion( "Patent:BE661226") AnnotationAssertion( "Patent:US3479396") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2646848") AnnotationAssertion( "Wikipedia:Bufexamac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-butoxyphenyl)-N-hydroxyacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Butoxyphenyl)-acetohydroxamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-Butoxy-N-hydroxybenzeneacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-Butoxyphenylacetohydroxamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Acide p-butoxyphenylacethydroxamique") AnnotationAssertion(Annotation( "ChemIDplus") "Bufexamic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bufexamac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bufexamaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bufexamacum") AnnotationAssertion(Annotation( "ChemIDplus") "p-Butoxyphenylacetohydroxamic acid") AnnotationAssertion( "CHEBI:31317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bufexamac") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bitolterol) AnnotationAssertion( "The di-4-toluate ester of (+-)-N-tert-butylnoradrenaline (colterol). A pro-drug for colterol, a beta2-adrenergic receptor agonist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema.") AnnotationAssertion( "0") AnnotationAssertion( "C28H31NO5") AnnotationAssertion( "InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3") AnnotationAssertion( "FZGVEKPRDOIXJY-UHFFFAOYSA-N") AnnotationAssertion( "461.54940") AnnotationAssertion( "461.22022") AnnotationAssertion( "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2229527") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30392-40-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:30392-40-6") AnnotationAssertion( "DrugBank:DB00901") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:384") AnnotationAssertion( "KEGG:C06853") AnnotationAssertion( "KEGG:D07534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3278878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:473792") AnnotationAssertion( "Patent:DE2015573") AnnotationAssertion( "Patent:US4138581") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2229527") AnnotationAssertion( "Wikipedia:Bitolterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate") AnnotationAssertion(Annotation( "ChEBI") "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate") AnnotationAssertion(Annotation( "ChEBI") "bis(4-methylbenzoic acid) 4-[2-(tert-butylamino)-1-hydroxyethyl]-1,2-phenylene ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bitolterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bitolterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bitolterolum") AnnotationAssertion( "CHEBI:3133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bitolterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium glycerophosphate) AnnotationAssertion( "An organic calcium salt having glycerol 2-phosphate(2-) as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7CaO6P") AnnotationAssertion( "InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2") AnnotationAssertion( "UHHRFSOMMCWGSO-UHFFFAOYSA-L") AnnotationAssertion( "210.13600") AnnotationAssertion( "209.96062") AnnotationAssertion( "[Ca++].OCC(CO)OP([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27214-00-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27214-00-2") AnnotationAssertion( "KEGG:C12935") AnnotationAssertion( "KEGG:D01488") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3744916") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium Glycerophosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium 1,3-dihydroxypropan-2-yl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-Propanetriol, mono(dihydrogen phosphate) calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium beta-glycerophosphate") AnnotationAssertion(Annotation( "ChEBI") "beta-glycerophosphoric acid calcium salt") AnnotationAssertion(Annotation( "ChEBI") "calcium beta-glycerophosphate") AnnotationAssertion( "CHEBI:31336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium glycerophosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium dibromide) AnnotationAssertion( "0") AnnotationAssertion( "Br2Ca") AnnotationAssertion( "InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2") AnnotationAssertion( "WGEFECGEFUFIQW-UHFFFAOYSA-L") AnnotationAssertion( "199.88600") AnnotationAssertion( "197.79927") AnnotationAssertion( "[Ca++].[Br-].[Br-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7789-41-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7789-41-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7789-41-5") AnnotationAssertion( "KEGG:C13189") AnnotationAssertion( "KEGG:D01723") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium dibromide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CaBr2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium bromide") AnnotationAssertion(Annotation( "ChEBI") "Kalziumbromid") AnnotationAssertion( "CHEBI:31338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium dibromide") SubClassOf( ) # Class: (calcium oxide) AnnotationAssertion( "A member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio.") AnnotationAssertion( "0") AnnotationAssertion( "Ca.O") AnnotationAssertion( "CaO") AnnotationAssertion( "InChI=1S/Ca.O/q+2;-2") AnnotationAssertion( "BRPQOXSCLDDYGP-UHFFFAOYSA-N") AnnotationAssertion( "56.077") AnnotationAssertion( "55.95751") AnnotationAssertion( "[O--].[Ca++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1305-78-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1305-78-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1305-78-8") AnnotationAssertion( "DrugBank:DB15648") AnnotationAssertion( "FooDB:FDB015401") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:485425") AnnotationAssertion( "KEGG:C13140") AnnotationAssertion( "KEGG:D01679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17913574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21559188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33147815") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8129996") AnnotationAssertion( "Wikipedia:Calcium_oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aetzkalk") AnnotationAssertion(Annotation( "ChEBI") "Branntkalk") AnnotationAssertion(Annotation( "ChEBI") "Kalziumoxid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lime") AnnotationAssertion(Annotation( "ChemIDplus") "burnt lime") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "calcium monoxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "calx") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "caustic lime") AnnotationAssertion(Annotation( "ChEBI") "gebrannter Kalk") AnnotationAssertion(Annotation( "ChEBI") "limestone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "quicklime") AnnotationAssertion( "CHEBI:31344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium sulfate) AnnotationAssertion( "0") AnnotationAssertion( "CaO4S") AnnotationAssertion( "O4S.Ca") AnnotationAssertion( "InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "OSGAYBCDTDRGGQ-UHFFFAOYSA-L") AnnotationAssertion( "136.14160") AnnotationAssertion( "135.91432") AnnotationAssertion( "[Ca++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7778-18-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7778-18-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7778-18-9") AnnotationAssertion( "KEGG:C13194") AnnotationAssertion( "KEGG:D09201") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CaSO4") AnnotationAssertion(Annotation( "ChEBI") "Kalziumsulfat") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "anhydrous gypsum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "calcium sulfate, anhydrous") AnnotationAssertion(Annotation( "ChEBI") "calcium sulphate") AnnotationAssertion( "CHEBI:31346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium sulfate") SubClassOf( ) SubClassOf( ) # Class: (capecitabine) AnnotationAssertion( "A carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers.") AnnotationAssertion( "0") AnnotationAssertion( "C15H22FN3O6") AnnotationAssertion( "InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1") AnnotationAssertion( "GAGWJHPBXLXJQN-UORFTKCHSA-N") AnnotationAssertion( "359.35010") AnnotationAssertion( "359.14926") AnnotationAssertion( "CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154361-50-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:154361-50-9") AnnotationAssertion( "DrugBank:DB01101") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:480") AnnotationAssertion( "HMDB:HMDB0015233") AnnotationAssertion( "KEGG:C12650") AnnotationAssertion( "KEGG:D01223") AnnotationAssertion( "LINCS:LSM-5705") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8583270") AnnotationAssertion( "Wikipedia:Capecitabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester") AnnotationAssertion(Annotation( "ChEBI") "Capecitabin") AnnotationAssertion(Annotation( "IUPAC") "Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Xeloda") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "capecitabina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "capecitabine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "capecitabine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "capecitabinum") AnnotationAssertion(Annotation( "ChemIDplus") "pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate") AnnotationAssertion( "CHEBI:31348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "capecitabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbazochrome) AnnotationAssertion( "0") AnnotationAssertion( "C10H12N4O3") AnnotationAssertion( "InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)") AnnotationAssertion( "XSXCZNVKFKNLPR-UHFFFAOYSA-N") AnnotationAssertion( "236.228") AnnotationAssertion( "236.09094") AnnotationAssertion( "OC1C=2C(N(C1)C)=CC(C(C2)=NNC(N)=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-81-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:491") AnnotationAssertion( "KEGG:D01864") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbazochrome") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "adrenochrome monosemicarbazone") AnnotationAssertion(Annotation( "DrugCentral") "adrenostazin") AnnotationAssertion(Annotation( "DrugCentral") "carbazochrom") AnnotationAssertion(Annotation( "DrugCentral") "carbazochrome salicylate") AnnotationAssertion( "CHEBI:31349") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbazochrome") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboplatin) AnnotationAssertion( "A platinum coordination entity with cis square-planar geometry in which platinum(II) is coordinated to two ammonia ligands and a bidentate cyclobutane-1,1-dicarboxylate ligand.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O4Pt") AnnotationAssertion( "C6H6O4Pt.2H3N") AnnotationAssertion( "InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2") AnnotationAssertion( "OLESAACUTLOWQZ-UHFFFAOYSA-L") AnnotationAssertion( "371.256") AnnotationAssertion( "371.04450") AnnotationAssertion( "[H][N]([H])([H])[Pt]1(OC(=O)C2(CCC2)C(=O)O1)[N]([H])([H])[H]") AnnotationAssertion( "CHEBI:76407") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41575-94-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:41575-94-4") AnnotationAssertion( "DrugBank:DB00958") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1044703") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:51428") AnnotationAssertion( "HMDB:HMDB0015093") AnnotationAssertion( "KEGG:D01363") AnnotationAssertion( "LINCS:LSM-4265") AnnotationAssertion( "PDBeChem:QPT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11666286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14568240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15896850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16411667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17180231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17497898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17655933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18336396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1855275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19774597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21629880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22525758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23143236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23275170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23396873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24121332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25195879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25195881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26000441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26239545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26327386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26893290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28511060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29632935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31567140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31930743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32072678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32487607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32579504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33052033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33324858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33542435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33716231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33807309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33814494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33829940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33885718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9654475") AnnotationAssertion( "Patent:DE2329485") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11327310") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11335262") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15523471") AnnotationAssertion( "Wikipedia:Carboplatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(SP-4-2)-diammine[cyclobutane-1,1-dicarboxylato(2-)-kappa(2)O,O']platinum") AnnotationAssertion(Annotation( "KEGG_DRUG") "Carboplatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Paraplatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboplatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboplatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboplatino") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboplatinum") AnnotationAssertion(Annotation( "ChemIDplus") "cbdca") AnnotationAssertion(Annotation( "ChemIDplus") "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)") AnnotationAssertion(Annotation( "ChemIDplus") "cis-diammine(1,1-cyclobutanedicarboxylato)platinum") AnnotationAssertion(Annotation( "ChemIDplus") "cis-diammine(1,1-cyclobutanedicarboxylato)platinum(II)") AnnotationAssertion( "CHEBI:31355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboplatin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (profenamine) AnnotationAssertion( "A member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2S") AnnotationAssertion( "InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3") AnnotationAssertion( "CDOZDBSBBXSXLB-UHFFFAOYSA-N") AnnotationAssertion( "312.47200") AnnotationAssertion( "312.16602") AnnotationAssertion( "CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:522-00-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:522-00-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:522-00-9") AnnotationAssertion( "DrugBank:DB00392") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1086") AnnotationAssertion( "HMDB:HMDB0014536") AnnotationAssertion( "KEGG:D08426") AnnotationAssertion( "LINCS:LSM-1342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17459789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6539933") AnnotationAssertion( "Patent:US2607773") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89828") AnnotationAssertion( "Wikipedia:Ethopropazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-diethyl-1-(10H-phenothiazin-10-yl)propan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(2-diethylaminopropyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-[2-(diethylamino)-1-propyl]phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-[2-(diethylamino)-2-methylethyl]phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-[2-(diethylamino)propyl]phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-diethylamino-1-propyl-N-dibenzoparathiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "ethopropazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "profenamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "profenamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "profenamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "profenaminum") AnnotationAssertion( "CHEBI:313639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "profenamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cellulose acetate phthalate) AnnotationAssertion( "(C32H32O18)n") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9004-38-0") AnnotationAssertion( "KEGG:D01541") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cellulose acetate phthalate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cellacefate") AnnotationAssertion( "CHEBI:31386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cellulose acetate phthalate") SubClassOf( ) # Class: (Ciclesonide) AnnotationAssertion( "0") AnnotationAssertion( "C32H44O7") AnnotationAssertion( "InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1") AnnotationAssertion( "LUKZNWIVRBCLON-GXOBDPJESA-N") AnnotationAssertion( "540.689") AnnotationAssertion( "540.30870") AnnotationAssertion( "C(COC(C(C)C)=O)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(O[C@H](O2)C4CCCCC4)[H])([C@]5([C@]([C@H](C3)O)([C@]6(C)C(CC5)=CC(C=C6)=O)[H])[H])[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:126544-47-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:633") AnnotationAssertion( "KEGG:D01703") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ciclesonide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "alvesco") AnnotationAssertion(Annotation( "DrugCentral") "omnaris") AnnotationAssertion( "CHEBI:31397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ciclesonide") SubClassOf( ) # Class: (cilostazol) AnnotationAssertion( "A lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substituted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H27N5O2") AnnotationAssertion( "InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)") AnnotationAssertion( "RRGUKTPIGVIEKM-UHFFFAOYSA-N") AnnotationAssertion( "369.46070") AnnotationAssertion( "369.21648") AnnotationAssertion( "O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1") AnnotationAssertion( "CHEBI:150440") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3632017") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73963-72-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:73963-72-1") AnnotationAssertion( "DrugBank:DB01166") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:644") AnnotationAssertion( "KEGG:D01896") AnnotationAssertion( "LINCS:LSM-3491") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17500510") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9873372") AnnotationAssertion( "Patent:BE878548") AnnotationAssertion( "Patent:US4277479") AnnotationAssertion( "VSDB:1939") AnnotationAssertion( "Wikipedia:Cilostazol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dihydro-6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-2(1H)-quinolinone") AnnotationAssertion(Annotation( "ChemIDplus") "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydro-2(1H)-quinolinone") AnnotationAssertion(Annotation( "ChemIDplus") "6-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy)-3,4-dihydrocarbostyril") AnnotationAssertion(Annotation( "ChEMBL") "6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)-butoxy]-3,4-dihydro-1H-quinolin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilostazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilostazolum") AnnotationAssertion( "CHEBI:31401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cilostazol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cinnarizine) AnnotationAssertion( "0") AnnotationAssertion( "C26H28N2") AnnotationAssertion( "InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+") AnnotationAssertion( "DERZBLKQOCDDDZ-JLHYYAGUSA-N") AnnotationAssertion( "368.51400") AnnotationAssertion( "368.22525") AnnotationAssertion( "C1CN(CCN1C\\C=C\\c1ccccc1)C(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:626121") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:298-57-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:298-57-7") AnnotationAssertion( "Chemspider:1264793") AnnotationAssertion( "DrugBank:DB00568") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:654") AnnotationAssertion( "KEGG:D01295") AnnotationAssertion( "LINCS:LSM-42858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12609783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28386684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28567501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29175776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29807074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30322124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30803454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30868302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31420703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31707814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31750127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32597267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32904111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33359616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33946152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34466453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7000939") AnnotationAssertion( "Patent:US2882271") AnnotationAssertion( "Wikipedia:Cinnarizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "1-Benzhydryl-4-cinnamylpiperazin") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cinnamyl-4-(diphenylmethyl)piperazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cinarizina") AnnotationAssertion(Annotation( "COMe") Annotation( ) "cinnarizine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cinnarizine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cinnarizinum") AnnotationAssertion( "CHEBI:31403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnarizine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clobazam) AnnotationAssertion( "7-Chloro-1H-1,5-benzodiazepine-2,4(3H,5H)-dione in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group, whilst that attached to the other nitrogen is substituted by a phenyl group. It is used for the short-term management of acute anxiety and as an adjunct in the treatment of epilepsy in association with other antiepileptics.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13ClN2O2") AnnotationAssertion( "InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3") AnnotationAssertion( "CXOXHMZGEKVPMT-UHFFFAOYSA-N") AnnotationAssertion( "300.74000") AnnotationAssertion( "300.06656") AnnotationAssertion( "CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc12") AnnotationAssertion( "CHEBI:211390") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:758410") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22316-47-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:22316-47-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:22316-47-8") AnnotationAssertion( "DrugBank:DB00349") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:682") AnnotationAssertion( "HMDB:HMDB0014493") AnnotationAssertion( "KEGG:D01253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11129898") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16190747") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1977910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19810886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21982812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22128252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22145708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22242724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22293514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22345881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22449211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22695038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22727658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22749457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22883278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22955137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22964442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22982618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23006671") AnnotationAssertion( "Patent:BE707667") AnnotationAssertion( "Patent:US3984398") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:758410") AnnotationAssertion( "Wikipedia:Clobazam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-1-methyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione") AnnotationAssertion(Annotation( "ChEMBL") "CLOBAZAM") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine") AnnotationAssertion(Annotation( "ChEMBL") "7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clobazam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clobazamum") AnnotationAssertion( "CHEBI:31413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clobazam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Clotiapine) AnnotationAssertion( "0") AnnotationAssertion( "C18H18ClN3S") AnnotationAssertion( "InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3") AnnotationAssertion( "KAAZGXDPUNNEFN-UHFFFAOYSA-N") AnnotationAssertion( "343.875") AnnotationAssertion( "343.09100") AnnotationAssertion( "CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl") AnnotationAssertion( "CHEBI:108591") AnnotationAssertion(Annotation( "DrugCentral") "CAS:2058-52-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2058-52-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:717") AnnotationAssertion( "KEGG:D01597") AnnotationAssertion( "LINCS:LSM-19970") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clotiapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clothiapine") AnnotationAssertion(Annotation( "DrugCentral") "clothiapin") AnnotationAssertion(Annotation( "DrugCentral") "clothiapine") AnnotationAssertion(Annotation( "DrugCentral") "entumine") AnnotationAssertion( "CHEBI:31424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Clotiapine") SubClassOf( ) # Class: (Clotiazepam) AnnotationAssertion( "0") AnnotationAssertion( "C16H15ClN2OS") AnnotationAssertion( "InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3") AnnotationAssertion( "CHBRHODLKOZEPZ-UHFFFAOYSA-N") AnnotationAssertion( "318.823") AnnotationAssertion( "318.05936") AnnotationAssertion( "CN1C2=C(C(=NCC1=O)C3=C(Cl)C=CC=C3)C=C(S2)CC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33671-46-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:718") AnnotationAssertion( "HMDB:HMDB0015512") AnnotationAssertion( "KEGG:D01328") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clotiazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Clotiazepam") SubClassOf( ) # Class: (cloxazolam) AnnotationAssertion( "0") AnnotationAssertion( "C17H14Cl2N2O2") AnnotationAssertion( "InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)") AnnotationAssertion( "ZIXNZOBDFKSQTC-UHFFFAOYSA-N") AnnotationAssertion( "349.21074") AnnotationAssertion( "348.04323") AnnotationAssertion( "Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:24166-13-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:721") AnnotationAssertion( "KEGG:D01268") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cloxazolazepam") AnnotationAssertion( "CHEBI:31426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cloxazolam") SubClassOf( ) SubClassOf( ) # Class: (Copper gluconate) AnnotationAssertion( "0") AnnotationAssertion( "2C6H11O7.Cu") AnnotationAssertion( "InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1") AnnotationAssertion( "OCUCCJIRFHNWBP-IYEMJOQQSA-L") AnnotationAssertion( "453.841") AnnotationAssertion( "453.03055") AnnotationAssertion( "[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:527-09-3") AnnotationAssertion( "KEGG:C12278") AnnotationAssertion( "KEGG:D02395") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Copper gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Copper gluconate") SubClassOf( ) # Class: (crotamiton) AnnotationAssertion( "An enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17NO") AnnotationAssertion( "InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3") AnnotationAssertion( "DNTGGZPQPQTDQF-UHFFFAOYSA-N") AnnotationAssertion( "203.28020") AnnotationAssertion( "203.13101") AnnotationAssertion( "CCN(C(=O)C=CC)c1ccccc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3275497") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:483-63-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:483-63-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:483-63-6") AnnotationAssertion( "DrugBank:DB00265") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:744") AnnotationAssertion( "KEGG:D01381") AnnotationAssertion( "LINCS:LSM-3274") AnnotationAssertion( "Patent:GB615137") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-ethyl-N-(2-methylphenyl)but-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-ethyl-o-crotonotoluidide") AnnotationAssertion(Annotation( "DrugBank") "crotalgin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "crotamiton") AnnotationAssertion(Annotation( "DrugBank") "crotamitone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "crotamitonum") AnnotationAssertion(Annotation( "ChemIDplus") "crotonyl-N-ethyl-o-toluidine") AnnotationAssertion( "CHEBI:31439") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crotamiton") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclacillin) AnnotationAssertion( "0") AnnotationAssertion( "C15H23N3O4S") AnnotationAssertion( "InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1") AnnotationAssertion( "HGBLNBBNRORJKI-WCABBAIRSA-N") AnnotationAssertion( "341.42694") AnnotationAssertion( "341.14093") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:849154") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3485-14-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3485-14-1") AnnotationAssertion( "DrugBank:DB01000") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:632") AnnotationAssertion( "KEGG:C12766") AnnotationAssertion( "KEGG:D01334") AnnotationAssertion( "LINCS:LSM-3987") AnnotationAssertion( "Patent:DE1800698") AnnotationAssertion( "Patent:US3194802") AnnotationAssertion( "Patent:US3478018") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(1-aminocyclohexanecarboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-aminocyclohexyl)penicillin") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(1-aminocyclohexanecarboxamido)penicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(1-aminocyclohexylcarboxamido)penicillanic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Bastcillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Calthor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Citosarin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cyclapen") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cyclapen-W") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Syngacillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ultracillin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Vastcillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vipicil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Wyvital") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclacilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ciclacillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclacilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclacillinum") AnnotationAssertion( "CHEBI:31444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclacillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cyclofenil) AnnotationAssertion( "0") AnnotationAssertion( "C23H24O4") AnnotationAssertion( "InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3") AnnotationAssertion( "GVOUFPWUYJWQSK-UHFFFAOYSA-N") AnnotationAssertion( "364.435") AnnotationAssertion( "364.16746") AnnotationAssertion( "C(C1=CC=C(C=C1)OC(C)=O)(C2=CC=C(C=C2)OC(C)=O)=C3CCCCC3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2624-43-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:753") AnnotationAssertion( "KEGG:D01281") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclofenil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyclofenyl") AnnotationAssertion(Annotation( "DrugCentral") "cyclopenil") AnnotationAssertion(Annotation( "DrugCentral") "cyclophenil") AnnotationAssertion(Annotation( "DrugCentral") "cyclophenyl") AnnotationAssertion(Annotation( "DrugCentral") "fertodur") AnnotationAssertion(Annotation( "DrugCentral") "ondogyne") AnnotationAssertion( "CHEBI:31446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cyclofenil") SubClassOf( ) # Class: (cyclothiazide) AnnotationAssertion( "3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema.") AnnotationAssertion( "0") AnnotationAssertion( "C14H16ClN3O4S2") AnnotationAssertion( "InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)") AnnotationAssertion( "BOCUKUHCLICSIY-UHFFFAOYSA-N") AnnotationAssertion( "389.87800") AnnotationAssertion( "389.02708") AnnotationAssertion( "NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl") AnnotationAssertion( "CHEBI:47361") AnnotationAssertion( "CHEBI:598653") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:722843") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2259-96-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2259-96-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2259-96-3") AnnotationAssertion( "DrugBank:DB00606") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:761") AnnotationAssertion( "KEGG:C12685") AnnotationAssertion( "KEGG:D01256") AnnotationAssertion( "LINCS:LSM-4421") AnnotationAssertion( "PDBeChem:CYZ") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19338354") AnnotationAssertion( "Patent:US3275625") AnnotationAssertion( "Wikipedia:Cyclothiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(bicyclo[2.2.1]hept-5-en-2-yl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclothiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-3,4-dihydro-3-(2-norbornen-5-yl)-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-3,4-dihydro-3-(5-norbornen-2-yl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-3-(2-norbornen-5-yl)-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclotiazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclothiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclothiazidum") AnnotationAssertion( "CHEBI:31448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclothiazide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,7,12-trioxo-5beta-cholanic acid) AnnotationAssertion( "An oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C24H34O5") AnnotationAssertion( "InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1") AnnotationAssertion( "OHXPGWPVLFPUSM-KLRNGDHRSA-N") AnnotationAssertion( "402.52376") AnnotationAssertion( "402.24062") AnnotationAssertion( "[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44696467") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3226734") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81-23-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81-23-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:794") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1109714") AnnotationAssertion( "KEGG:C13154") AnnotationAssertion( "KEGG:D01693") AnnotationAssertion( "LINCS:LSM-5960") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010106") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC3716435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17604970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18507070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18613358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19102397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19734023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21181147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22153852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22237952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22581067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22806613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22899496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23130230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25641915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26849336") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3226734") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7,12-trioxo-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3,7,12-trioxo-5beta-cholanic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,7,12-Triketo-5beta-cholanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3,7,12-triketocholanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3,7,12-trioxocholanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Decholin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dehydrocholic acid") AnnotationAssertion( "CHEBI:31459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,7,12-trioxo-5beta-cholanic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deslanoside) AnnotationAssertion( "A cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C47H74O19") AnnotationAssertion( "InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1") AnnotationAssertion( "OBATZBGFDSVCJD-LALPQLPRSA-N") AnnotationAssertion( "943.07910") AnnotationAssertion( "942.48243") AnnotationAssertion( "[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1") AnnotationAssertion( "CHEBI:565356") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78187") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17598-65-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:17598-65-1") AnnotationAssertion( "DrugBank:DB01078") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:813") AnnotationAssertion( "KEGG:D01240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13594846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:241837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7182446") AnnotationAssertion( "Wikipedia:Deslanoside") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide") AnnotationAssertion(Annotation( "ChEBI") "3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide") AnnotationAssertion(Annotation( "ChemIDplus") "deacetyllanatoside C") AnnotationAssertion(Annotation( "ChemIDplus") "desacetyllanatoside C") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "deslanoside") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "deslanosido") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "deslanosidum") AnnotationAssertion(Annotation( "ChEBI") "glucodigoxin") AnnotationAssertion( "CHEBI:31468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deslanoside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Difluprednate) AnnotationAssertion( "0") AnnotationAssertion( "C27H34F2O7") AnnotationAssertion( "InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1") AnnotationAssertion( "WYQPLTPSGFELIB-JTQPXKBDSA-N") AnnotationAssertion( "508.552") AnnotationAssertion( "508.22726") AnnotationAssertion( "CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23674-86-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3142") AnnotationAssertion( "HMDB:HMDB0015676") AnnotationAssertion( "HMDB:HMDB0061149") AnnotationAssertion( "KEGG:C12695") AnnotationAssertion( "KEGG:D01266") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Difluprednate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "durezol") AnnotationAssertion( "CHEBI:31485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Difluprednate") SubClassOf( ) SubClassOf( ) # Class: (dihydro-alpha-ergocryptine mesylate) AnnotationAssertion( "The methanesulfonic acid salt of dihydro-alpha-ergocryptine.") AnnotationAssertion( "0") AnnotationAssertion( "C32H43N5O5.CH4O3S") AnnotationAssertion( "C33H47N5O8S") AnnotationAssertion( "InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1") AnnotationAssertion( "TZGKQIBPZOZAKF-PJLVGBPESA-N") AnnotationAssertion( "673.82000") AnnotationAssertion( "673.31453") AnnotationAssertion( "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3894872") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14271-05-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14271-05-7") AnnotationAssertion( "KEGG:C13167") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydro-alpha-ergocryptine mesylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-alpha-ergocryptine mesylate") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-alpha-ergocryptine methanesulfonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate") AnnotationAssertion(Annotation( "ChEBI") "dihydro-alpha-ergocryptine methanesulfonate") AnnotationAssertion( "CHEBI:31487") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydro-alpha-ergocryptine mesylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroergocristine mesylate) AnnotationAssertion( "The methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia.") AnnotationAssertion( "0") AnnotationAssertion( "C36H45N5O8S") AnnotationAssertion( "InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1") AnnotationAssertion( "SPXACGZWWVIDGR-SPZWACKZSA-N") AnnotationAssertion( "707.83600") AnnotationAssertion( "707.29888") AnnotationAssertion( "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3896115") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24730-10-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:24730-10-7") AnnotationAssertion( "Chemspider:392057") AnnotationAssertion( "DrugBank:DBSALT002618") AnnotationAssertion( "KEGG:C13168") AnnotationAssertion( "KEGG:D07833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroergocristine mesylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydroergocristine mesilate") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydroergocristine mesylate") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-dihydroergocristine methanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydroergocristinmesilat") AnnotationAssertion(Annotation( "ChEBI") "dihydroergocristine mesilate") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroergocristine methanesulfonate") AnnotationAssertion( "CHEBI:31490") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroergocristine mesylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethicone macromolecule) AnnotationAssertion( "A polydimethylsiloxane macromolecule, composed of dimethylsiloxane repeating units.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H6OSi)n.C6H18OSi2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9006-65-9") AnnotationAssertion( "KEGG:D01540") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethicone") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethicone 350") AnnotationAssertion(Annotation( "ChEBI") "PDMS") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sentry Dimethicone") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))") AnnotationAssertion(Annotation( "ChEBI") "dimethicone") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyl polysiloxane, bis(trimethylsilyl)-terminated") AnnotationAssertion(Annotation( "ChemIDplus") "dimethylpolysiloxane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimeticona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dimeticone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimeticonum") AnnotationAssertion(Annotation( "ChEBI") "poly(dimethylsiloxane)") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxane") AnnotationAssertion( "CHEBI:31498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethicone macromolecule") SubClassOf( ) # Class: (domperidone) AnnotationAssertion( "1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24ClN5O2") AnnotationAssertion( "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)") AnnotationAssertion( "FGXWKSZFVQUSTL-UHFFFAOYSA-N") AnnotationAssertion( "425.91100") AnnotationAssertion( "425.16185") AnnotationAssertion( "Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1") AnnotationAssertion( "CHEBI:464745") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:903774") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57808-66-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:57808-66-9") AnnotationAssertion( "DrugBank:DB01184") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:945") AnnotationAssertion( "KEGG:D01745") AnnotationAssertion( "LINCS:LSM-2850") AnnotationAssertion( "Patent:DE2632870") AnnotationAssertion( "Patent:US4066772") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone") AnnotationAssertion(Annotation( "ChEMBL") "5-chloro-1-(1-(3-(2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one") AnnotationAssertion(Annotation( "ChEMBL") "5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-propyl]-piperidin-4-yl}-1,3-dihydro-benzoimidazol-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "domperidona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "domperidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "domperidonum") AnnotationAssertion( "CHEBI:31515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "domperidone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Doramectin) AnnotationAssertion( "0") AnnotationAssertion( "C50H74O14") AnnotationAssertion( "InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38?,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1") AnnotationAssertion( "QLFZZSKTJWDQOS-DLZZRMBFSA-N") AnnotationAssertion( "899.116") AnnotationAssertion( "898.50786") AnnotationAssertion( "[C@@]12(O[C@@H]([C@@H](C)C=C1)C3CCCCC3)C[C@@H]4C[C@](O2)(CC=C([C@@H](O[C@H]5C[C@@H]([C@@H](O[C@H]6CC([C@@H](O)[C@@H](O6)C)OC)[C@@H](O5)C)OC)[C@H](C=CC=C7[C@]8([C@H](C(O4)=O)C=C(C)[C@H]([C@]8(OC7)[H])O)O)C)C)[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:117704-25-3") AnnotationAssertion( "KEGG:D01129") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doramectin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Doramectin") SubClassOf( ) # Class: (droxidopa) AnnotationAssertion( "A serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO5") AnnotationAssertion( "InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1") AnnotationAssertion( "QXWYKJLNLSIPIN-JGVFFNPUSA-N") AnnotationAssertion( "213.18730") AnnotationAssertion( "213.06372") AnnotationAssertion( "N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23651-95-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:23651-95-8") AnnotationAssertion( "DrugBank:DB06262") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:971") AnnotationAssertion( "HMDB:HMDB0015627") AnnotationAssertion( "KEGG:D01277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11710796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20063034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20207766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20220040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21705113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22561478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22610782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23224983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24224390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24326693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24517276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24644107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24729712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24883005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24944260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24958960") AnnotationAssertion( "Patent:JP2005247828") AnnotationAssertion( "Patent:NZ579368") AnnotationAssertion( "Patent:US2008221170") AnnotationAssertion( "Patent:US2012010293") AnnotationAssertion( "Patent:US2013253061") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7112431") AnnotationAssertion( "Wikipedia:Droxidopa") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(betaR)-beta,3-dihydroxy-L-tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(2S,3R)-2-amino-3-hydroxy-3-(3,4-dihydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(2S,3R)-3,4-dihydroxy-phenylserine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dops") AnnotationAssertion(Annotation( "HMDB") "Droxydopa") AnnotationAssertion(Annotation( "DrugBank") "L-DOPS") AnnotationAssertion(Annotation( "DrugBank") "L-Dihydroxyphenylserine") AnnotationAssertion(Annotation( "ChemIDplus") "L-Threodops") AnnotationAssertion(Annotation( "DrugBank") "L-threo-dihydroxyphenylserine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Northera") AnnotationAssertion(Annotation( "ChemIDplus") "SM 5688") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "droxidopa") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "droxidopa") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "droxidopum") AnnotationAssertion(Annotation( "ChemIDplus") "threo-Dopaserine") AnnotationAssertion( "CHEBI:31524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "droxidopa") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dydrogesterone) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1") AnnotationAssertion( "JGMOKGBVKVMRFX-HQZYFCCVSA-N") AnnotationAssertion( "312.44582") AnnotationAssertion( "312.20893") AnnotationAssertion( "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3121425") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:152-62-5") AnnotationAssertion( "DrugBank:DB00378") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:975") AnnotationAssertion( "KEGG:D01217") AnnotationAssertion( "Wikipedia:Dydrogesterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9beta,10alpha-pregna-4,6-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10alpha-Isopregnenone") AnnotationAssertion(Annotation( "ChemIDplus") "6-Dehydro-retro-progesterone") AnnotationAssertion(Annotation( "DrugBank") "Hydrogesterone") AnnotationAssertion(Annotation( "DrugBank") "Hydrogestrone") AnnotationAssertion(Annotation( "DrugBank") "Isopregnenone") AnnotationAssertion(Annotation( "ChemIDplus") "Retro-6-dehydroprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "delta(6)-Retroprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "delta(sup 6)-Retroprogesterone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "didrogesterona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dydrogesterone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dydrogesteronum") AnnotationAssertion( "CHEBI:31527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dydrogesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ebastine) AnnotationAssertion( "0") AnnotationAssertion( "C32H39NO2") AnnotationAssertion( "InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3") AnnotationAssertion( "MJJALKDDGIKVBE-UHFFFAOYSA-N") AnnotationAssertion( "469.659") AnnotationAssertion( "469.29808") AnnotationAssertion( "C(OC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)C(C)(C)C)(C3=CC=CC=C3)C4=CC=CC=C4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90729-43-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:977") AnnotationAssertion( "HMDB:HMDB0060159") AnnotationAssertion( "KEGG:D01478") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ebastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kestine (TN)") AnnotationAssertion(Annotation( "DrugCentral") "bastel") AnnotationAssertion(Annotation( "DrugCentral") "ebastel") AnnotationAssertion(Annotation( "DrugCentral") "ebastin") AnnotationAssertion(Annotation( "DrugCentral") "erostin") AnnotationAssertion(Annotation( "DrugCentral") "kestine") AnnotationAssertion( "CHEBI:31528") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ebastine") SubClassOf( ) # Class: (edaravone) AnnotationAssertion( "A pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C10H10N2O") AnnotationAssertion( "InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3") AnnotationAssertion( "QELUYTUMUWHWMC-UHFFFAOYSA-N") AnnotationAssertion( "174.19920") AnnotationAssertion( "174.07931") AnnotationAssertion( "CC1=NN(C(=O)C1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:609575") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89-25-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89-25-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:89-25-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4156") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:241147") AnnotationAssertion( "HMDB:HMDB0006240") AnnotationAssertion( "KEGG:C13008") AnnotationAssertion( "KEGG:D01552") AnnotationAssertion( "LINCS:LSM-5486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12935312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14758002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15304976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16545576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17280782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17997244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18485133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25348283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26196041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26778341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27018216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27037019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27056755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27116382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27128210") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Edaravone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenyl-3-methyl-5-oxo-2-pyrazoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-1-phenyl-2-pyrazolin-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-1-phenyl-5-pyrazolone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-methyl-1-phenylpyrazol-5-one") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. developer 1") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Radicut") AnnotationAssertion(Annotation( "ChemIDplus") "developer Z") AnnotationAssertion(Annotation( "ChemIDplus") "methylphenylpyrazolone") AnnotationAssertion(Annotation( "ChemIDplus") "norphenazone") AnnotationAssertion(Annotation( "ChemIDplus") "phenyl methyl pyrazolone") AnnotationAssertion(Annotation( "ChemIDplus") "phenylmethylpyrazolone") AnnotationAssertion( "CHEBI:31530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "edaravone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Efloxate) AnnotationAssertion( "0") AnnotationAssertion( "C19H16O5") AnnotationAssertion( "InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3") AnnotationAssertion( "ZVXBAHLOGZCFTP-UHFFFAOYSA-N") AnnotationAssertion( "324.328") AnnotationAssertion( "324.09977") AnnotationAssertion( "O=C1C=2C(OC(=C1)C3=CC=CC=C3)=CC(=CC2)OCC(OCC)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-41-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:991") AnnotationAssertion( "KEGG:D01135") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Efloxate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "flacethyle") AnnotationAssertion(Annotation( "DrugCentral") "oxiflavil") AnnotationAssertion(Annotation( "DrugCentral") "oxyflavil") AnnotationAssertion( "CHEBI:31531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Efloxate") SubClassOf( ) # Class: (emtricitabine) AnnotationAssertion( "An organofluorine compound that is 5-fluorocytosine substituted at the 1 position by a 2-(hydroxymethyl)-1,3-oxathiolan-5-yl group (2R,5S configuration). It is used in combination therapy for the treatment of HIV-1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10FN3O3S") AnnotationAssertion( "InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1") AnnotationAssertion( "XQSPYNMVSIKCOC-NTSWFWBYSA-N") AnnotationAssertion( "247.24700") AnnotationAssertion( "247.04269") AnnotationAssertion( "Nc1nc(=O)n(cc1F)[C@@H]1CS[C@H](CO)O1") AnnotationAssertion( "CHEBI:174911") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5908714") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143491-57-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:143491-57-0") AnnotationAssertion( "DrugBank:DB00879") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1003") AnnotationAssertion( "KEGG:C12599") AnnotationAssertion( "KEGG:D01199") AnnotationAssertion( "PDBeChem:ETV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11491420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14609348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14693538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15249567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15588339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15875341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15977972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16034488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16323102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16401810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17526857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19493710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22915463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22917277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22935078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23361642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion( "Patent:US5538975") AnnotationAssertion( "Patent:WO9214743") AnnotationAssertion( "Wikipedia:Emtricitabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "ChEMBL") "EMTRICITABINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Emtricitabine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(2R,5S)-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-2'-deoxy-5-fluoro-3'-thiacytidine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-FTC") AnnotationAssertion(Annotation( "ChEBI") "(-)-beta-2',3'-dideoxy-5-fluoro-3'-thiacytidine") AnnotationAssertion(Annotation( "ChEBI") "(-)-cis-4-amino-5-fluoro-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)-(1H)-pyrimidin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "(2R-cis)-4-amino-5-fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-2(1H)-pyrimidinone") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-5-fluoro-1-((2R,5S)-2-hydroxymethyl-[1,3]oxathiolan-5-yl)-1H-pyrimidin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine") AnnotationAssertion( "CHEBI:31536") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emtricitabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eplerenone) AnnotationAssertion( "0") AnnotationAssertion( "C24H30O6") AnnotationAssertion( "InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1") AnnotationAssertion( "JUKPWJGBANNWMW-VWBFHTRKSA-N") AnnotationAssertion( "414.49140") AnnotationAssertion( "414.20424") AnnotationAssertion( "COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107724-20-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107724-20-9") AnnotationAssertion( "DrugBank:DB00700") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1032") AnnotationAssertion( "KEGG:C12512") AnnotationAssertion( "KEGG:D01115") AnnotationAssertion( "Wikipedia:Eplerenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eplerenone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Epoxymexrenone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Inspra") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "eplerenone") AnnotationAssertion( "CHEBI:31547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eplerenone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Etamsylate) AnnotationAssertion( "0") AnnotationAssertion( "C10H17NO5S") AnnotationAssertion( "C6H6O5S.C4H11N") AnnotationAssertion( "InChI=1S/C6H6O5S.C4H11N/c7-4-1-2-5(8)6(3-4)12(9,10)11;1-3-5-4-2/h1-3,7-8H,(H,9,10,11);5H,3-4H2,1-2H3") AnnotationAssertion( "HBGOLJKPSFNJSD-UHFFFAOYSA-N") AnnotationAssertion( "263.312") AnnotationAssertion( "263.08274") AnnotationAssertion( "C=1C(=C(C=CC1O)O)S(=O)(O)=O.C(C)NCC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2624-44-4") AnnotationAssertion( "KEGG:D01282") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etamsylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethamsylate") AnnotationAssertion( "CHEBI:31563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Etamsylate") SubClassOf( ) SubClassOf( ) # Class: (ethenzamide) AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)") AnnotationAssertion( "SBNKFTQSBPKMBZ-UHFFFAOYSA-N") AnnotationAssertion( "165.189") AnnotationAssertion( "165.07898") AnnotationAssertion( "CCOC1=CC=CC=C1C(N)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:938-73-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1080") AnnotationAssertion( "KEGG:D01466") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethenzamide (TN)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etenzamida") AnnotationAssertion(Annotation( "DrugCentral") "ethbenzamide") AnnotationAssertion(Annotation( "DrugCentral") "ethenzamid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethenzamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethenzamidum") AnnotationAssertion( "CHEBI:31564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethenzamide") SubClassOf( ) # Class: (ethyl linoleate) AnnotationAssertion( "A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C20H36O2") AnnotationAssertion( "InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-") AnnotationAssertion( "FMMOOAYVCKXGMF-MURFETPASA-N") AnnotationAssertion( "308.49860") AnnotationAssertion( "308.27153") AnnotationAssertion( "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)OCC") AnnotationAssertion( "CHEBI:84944") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:544-35-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:544-35-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:544-35-4") AnnotationAssertion( "KEGG:D01590") AnnotationAssertion( "KNApSAcK:C00030223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23627892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24508058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24689699") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727827") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (9Z,12Z)-octadeca-9,12-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9,12-Octadecadienoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl cis,cis-9,12-octadecadienoate") AnnotationAssertion(Annotation( "ChemIDplus") "Linoleic acid ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "ethyl (9Z,12Z)-octadecadienoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl (Z,Z)-9,12-octadecadienoate") AnnotationAssertion( "CHEBI:31572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl linoleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethyl loflazepate) AnnotationAssertion( "0") AnnotationAssertion( "C18H14ClFN2O3") AnnotationAssertion( "InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)") AnnotationAssertion( "CUCHJCMWNFEYOM-UHFFFAOYSA-N") AnnotationAssertion( "360.767") AnnotationAssertion( "360.06770") AnnotationAssertion( "FC1=C(C=2C=3C(NC(C(N2)C(OCC)=O)=O)=CC=C(C3)Cl)C=CC=C1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29177-84-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1092") AnnotationAssertion( "KEGG:D01293") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl loflazepate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CM 6912") AnnotationAssertion(Annotation( "DrugCentral") "CM-6912") AnnotationAssertion(Annotation( "DrugCentral") "CM6912") AnnotationAssertion(Annotation( "DrugCentral") "ethyl flucozepate") AnnotationAssertion(Annotation( "DrugCentral") "meilax") AnnotationAssertion(Annotation( "DrugCentral") "victan") AnnotationAssertion( "CHEBI:31573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl loflazepate") SubClassOf( ) # Class: (ethylenediamine derivative) AnnotationAssertion( "Any organic amino compound that is a derivative of ethylenediamine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethylenediamine derivatives") AnnotationAssertion( "CHEBI:31577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylenediamine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylestrenol) AnnotationAssertion( "A 17beta-hydroxy steroid that is estrane containing a double bond between positions 4 and 5 and substituted by an ethyl group and a hydroxy group at the 17alpha and 17beta positions, respectively. It is an anabolic steroid that has little androgenic effect and only slight progestational activity. It has been used to promote growth in boys with delayed bone growth.") AnnotationAssertion( "0") AnnotationAssertion( "C20H32O") AnnotationAssertion( "InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1") AnnotationAssertion( "AOXRBFRFYPMWLR-XGXHKTLJSA-N") AnnotationAssertion( "288.46750") AnnotationAssertion( "288.24532") AnnotationAssertion( "CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:965-90-2") AnnotationAssertion( "DrugBank:DB01493") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1094") AnnotationAssertion( "KEGG:D01414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10406207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14001307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14482850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3865482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:637620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7193965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7233967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7233968") AnnotationAssertion( "Patent:US2878267") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3140841") AnnotationAssertion( "Wikipedia:Ethylestrenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17alpha)-19-norpregn-4-en-17-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethyl-17beta-hydroxy-4-estrene") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethylestr-4-en-17beta-ol") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-17alpha-ethyl-19-nor-4-androstene") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17alpha-pregn-4-en-17beta-ol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Durabolin-O") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Duraboral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Maxibalin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Maxibolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Neodurabolin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Orabolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Orgabolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Orgaboral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethylestrenol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethylestrenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethylestrenolum") AnnotationAssertion(Annotation( "KEGG_DRUG") "ethylnandrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etilestrenol") AnnotationAssertion( "CHEBI:31578") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylestrenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Etomidoline) AnnotationAssertion( "0") AnnotationAssertion( "C23H29N3O2") AnnotationAssertion( "InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3") AnnotationAssertion( "ITIONVBQFUNVJV-UHFFFAOYSA-N") AnnotationAssertion( "379.496") AnnotationAssertion( "379.22598") AnnotationAssertion( "N(C1C2=C(C(N1CC)=O)C=CC=C2)C3=CC=C(C=C3)OCCN4CCCCC4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21590-92-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3214") AnnotationAssertion( "KEGG:D01359") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etomidoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amidoline") AnnotationAssertion(Annotation( "DrugCentral") "etomidolin") AnnotationAssertion(Annotation( "DrugCentral") "smedolin") AnnotationAssertion( "CHEBI:31584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Etomidoline") SubClassOf( ) # Class: (febuxostat) AnnotationAssertion( "A 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16N2O3S") AnnotationAssertion( "InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)") AnnotationAssertion( "BQSJTQLCZDPROO-UHFFFAOYSA-N") AnnotationAssertion( "316.380") AnnotationAssertion( "316.08816") AnnotationAssertion( "C1(=CC(=C(C=C1)OCC(C)C)C#N)C2=NC(=C(S2)C(=O)O)C") AnnotationAssertion( "CHEBI:45943") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144060-53-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:144060-53-7") AnnotationAssertion( "DrugBank:DB04854") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1137") AnnotationAssertion( "KEGG:D01206") AnnotationAssertion( "LINCS:LSM-3064") AnnotationAssertion( "PDBeChem:TEI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25724536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30844048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30919894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31267805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31332638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31335677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31378626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31447893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31449565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31499267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31531831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31560952") AnnotationAssertion( "Wikipedia:Febuxostat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "2-(3-cyano-4-isobutoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Adenuric") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Donifoxate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Febuday") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Feburic") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Feburic") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Goturic") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Goutex") AnnotationAssertion(Annotation( "ChemIDplus") "TEI 6720") AnnotationAssertion(Annotation( "ChemIDplus") "TEI-6720") AnnotationAssertion(Annotation( "ChemIDplus") "TMX 67") AnnotationAssertion(Annotation( "ChemIDplus") "TMX-67") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Uloric") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zurig") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "febuxostat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "febuxostatum") AnnotationAssertion( "CHEBI:31596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "febuxostat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biphenyl-4-ylacetic acid) AnnotationAssertion( "A monocarboxylic acid in which one of the alpha-hydrogens is substituted by a biphenyl-4-yl group. An active metabolite of fenbufen, it is used as a topical medicine to treat muscle inflammation and arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O2") AnnotationAssertion( "InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)") AnnotationAssertion( "QRZAKQDHEVVFRX-UHFFFAOYSA-N") AnnotationAssertion( "212.24388") AnnotationAssertion( "212.08373") AnnotationAssertion( "OC(=O)Cc1ccc(cc1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1211592") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5728-52-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5728-52-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1141") AnnotationAssertion( "KEGG:D01675") AnnotationAssertion( "LINCS:LSM-5965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6254545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8496885") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1211592") AnnotationAssertion( "Wikipedia:Felbinac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1,1'-biphenyl]-4-ylacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-biphenylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-biphenylylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-carboxymethylbiphenyl") AnnotationAssertion(Annotation( "ChemIDplus") "Dolinac") AnnotationAssertion(Annotation( "ChemIDplus") "Felbinac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felbinac") AnnotationAssertion(Annotation( "ChemIDplus") "p-biphenylylacetic acid") AnnotationAssertion( "CHEBI:31597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenyl-4-ylacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fenbufen) AnnotationAssertion( "0") AnnotationAssertion( "C16H14O3") AnnotationAssertion( "InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)") AnnotationAssertion( "ZPAKPRAICRBAOD-UHFFFAOYSA-N") AnnotationAssertion( "254.28056") AnnotationAssertion( "254.09429") AnnotationAssertion( "OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2378560") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36330-85-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1145") AnnotationAssertion( "KEGG:D01344") AnnotationAssertion( "LINCS:LSM-2258") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Fenbufen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(4-biphenylylcarbonyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-(4-phenylbenzoyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-(4-biphenylyl)-4-oxobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "4-biphenyl-4-yl-4-oxobutanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-oxo(1,1'-biphenyl)-4-butanoic acid") AnnotationAssertion( "CHEBI:31599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenbufen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Fenipentol) AnnotationAssertion( "0") AnnotationAssertion( "C11H16O") AnnotationAssertion( "InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3") AnnotationAssertion( "OVGORFFCBUIFIA-UHFFFAOYSA-N") AnnotationAssertion( "164.245") AnnotationAssertion( "164.12012") AnnotationAssertion( "CCCCC(C1=CC=CC=C1)O") AnnotationAssertion( "CHEBI:94421") AnnotationAssertion(Annotation( "DrugCentral") "CAS:583-03-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:583-03-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1151") AnnotationAssertion( "KEGG:D01751") AnnotationAssertion( "LINCS:LSM-5117") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fenipentol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1-Phenylpentanol") AnnotationAssertion(Annotation( "DrugCentral") "febichol") AnnotationAssertion(Annotation( "DrugCentral") "pancoral") AnnotationAssertion(Annotation( "DrugCentral") "phenylbutylcarbinol") AnnotationAssertion( "CHEBI:31600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Fenipentol") SubClassOf( ) # Class: (Feprazone) AnnotationAssertion( "0") AnnotationAssertion( "C20H20N2O2") AnnotationAssertion( "InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3") AnnotationAssertion( "RBBWCVQDXDFISW-UHFFFAOYSA-N") AnnotationAssertion( "320.386") AnnotationAssertion( "320.15248") AnnotationAssertion( "O=C1N(N(C(C1CC=C(C)C)=O)C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:30748-29-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1169") AnnotationAssertion( "KEGG:D01305") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Feprazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenilprenazone") AnnotationAssertion(Annotation( "DrugCentral") "methrazone") AnnotationAssertion(Annotation( "DrugCentral") "metrazone") AnnotationAssertion(Annotation( "DrugCentral") "phenylprenazone") AnnotationAssertion(Annotation( "DrugCentral") "pheprazone") AnnotationAssertion(Annotation( "DrugCentral") "prenazone") AnnotationAssertion( "CHEBI:31603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Feprazone") SubClassOf( ) # Class: (ferric ammonium citrate) AnnotationAssertion( "A mixture of indefinite composition that contains ferric and ammonium cations and citrate(3-) anions, ferric ammonium citrate may be obtained as red crystals or a brownish yellow powder or as green crystals or powder. It is added to foods as an acidity regulator and anticaking agent. It is also used as a positive oral contrast agent in magnetic resonance imaging, and was formerly administered orally as a source of iron for the treatment of iron-deficiency anaemia.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND21975024") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1185-57-5") AnnotationAssertion( "DrugBank:DB09501") AnnotationAssertion( "FooDB:FDB014633") AnnotationAssertion( "KEGG:D01644") AnnotationAssertion( "MetaCyc:CPD-19639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10394873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11050639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12460440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15009675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16182396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17478951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18509218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18849857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25006066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25721887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26224043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27898902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28578696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29619244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29890135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31521986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31850663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32587797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32871372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33532991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33746607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33791276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8626911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9657901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9847611") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14508930") AnnotationAssertion( "Wikipedia:Ammonium_ferric_citrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E381") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "FerriSeltz") AnnotationAssertion(Annotation( "ChemIDplus") "ammonium ferric citrate") AnnotationAssertion(Annotation( "ChEBI") "ammonium iron(III) citrate") AnnotationAssertion( "CHEBI:31604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferric ammonium citrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ferrous fumarate) AnnotationAssertion( "0") AnnotationAssertion( "C4H2FeO4") AnnotationAssertion( "InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;") AnnotationAssertion( "PMVSDNDAUGGCCE-TYYBGVCCSA-L") AnnotationAssertion( "169.902") AnnotationAssertion( "169.93025") AnnotationAssertion( "C(/C=C/C([O-])=O)([O-])=O.[Fe+2]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:141-01-5") AnnotationAssertion( "KEGG:D01194") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferrous fumarate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ferrous fumarate") SubClassOf( ) # Class: (Ferrous gluconate) AnnotationAssertion( "0") AnnotationAssertion( "2C6H11O7.2H2O.Fe") AnnotationAssertion( "C12H26FeO16") AnnotationAssertion( "InChI=1S/2C6H12O7.Fe.2H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;/h2*2-5,7-11H,1H2,(H,12,13);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-;;;/m11.../s1") AnnotationAssertion( "OKGNXSFAYMSVNN-SYAJEJNSSA-L") AnnotationAssertion( "482.171") AnnotationAssertion( "482.05702") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O.[Fe+2].O.O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:299-29-6") AnnotationAssertion( "KEGG:D02394") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferrous gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ferrous gluconate") SubClassOf( ) # Class: (Floctafenine) AnnotationAssertion( "0") AnnotationAssertion( "C20H17F3N2O4") AnnotationAssertion( "InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)") AnnotationAssertion( "APQPGQGAWABJLN-UHFFFAOYSA-N") AnnotationAssertion( "406.356") AnnotationAssertion( "406.11404") AnnotationAssertion( "C(F)(F)(F)C1=C2C(C(NC3=C(C(OCC(CO)O)=O)C=CC=C3)=CC=N2)=CC=C1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23779-99-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1178") AnnotationAssertion( "KEGG:D01267") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Floctafenine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diralgan") AnnotationAssertion(Annotation( "DrugCentral") "floctafenin") AnnotationAssertion(Annotation( "DrugCentral") "idarac") AnnotationAssertion(Annotation( "DrugCentral") "novodolan") AnnotationAssertion( "CHEBI:31612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Floctafenine") SubClassOf( ) # Class: (Flopropione) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O4") AnnotationAssertion( "InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3") AnnotationAssertion( "PTHLEKANMPKYDB-UHFFFAOYSA-N") AnnotationAssertion( "182.174") AnnotationAssertion( "182.05791") AnnotationAssertion( "C(CC)(=O)C1=C(O)C=C(C=C1O)O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2295-58-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1180") AnnotationAssertion( "KEGG:D01259") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flopropione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cospanon") AnnotationAssertion(Annotation( "DrugCentral") "ephtanon") AnnotationAssertion(Annotation( "DrugCentral") "phloropropionone") AnnotationAssertion(Annotation( "DrugCentral") "profenon") AnnotationAssertion(Annotation( "DrugCentral") "propionylphloroglucinol") AnnotationAssertion(Annotation( "DrugCentral") "propiophloroglucine") AnnotationAssertion( "CHEBI:31614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Flopropione") SubClassOf( ) # Class: (flunitrazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12FN3O3") AnnotationAssertion( "InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3") AnnotationAssertion( "PPTYJKAXVCCBDU-UHFFFAOYSA-N") AnnotationAssertion( "313.288") AnnotationAssertion( "313.08627") AnnotationAssertion( "C=12C(C=3C=CC=CC3F)=NCC(N(C1C=CC(=C2)[N+](=O)[O-])C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1622-62-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1622-62-4") AnnotationAssertion( "DrugBank:DB01544") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1202") AnnotationAssertion( "HMDB:HMDB0015510") AnnotationAssertion( "KEGG:D01230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11393809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23971077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25467462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25895512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26990972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27143233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27747877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27778423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28403803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29657737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29713800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30870640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31233253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31512527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31679602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:862358") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:0702691") AnnotationAssertion( "Wikipedia:Flunitrazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2-fluorophenyl)-1-methyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dihydro-5-(o-fluorophenyl)-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-7-nitro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2(1H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "5-(o-fluorophenyl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fluninoc") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Flunipam") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Flunita") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Fluscand") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hipnosedon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hypnodorm") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Hypnor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Narcozep") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Primum") AnnotationAssertion(Annotation( "DrugBank") "RO 5-4200") AnnotationAssertion(Annotation( "DrugBank") "RO-5-4200") AnnotationAssertion(Annotation( "DrugBank") "RO-54200") AnnotationAssertion(Annotation( "ChemIDplus") "RO54200") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Rohypnol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Roipnol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Silece") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Valsera") AnnotationAssertion(Annotation( "DrugCentral") "flunidazepam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flunitrazepam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flunitrazepamum") AnnotationAssertion(Annotation( "DrugCentral") "fluridrazepam") AnnotationAssertion( "CHEBI:31622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flunitrazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorescein (lactone form)) AnnotationAssertion( "A xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy.") AnnotationAssertion( "0") AnnotationAssertion( "C20H12O5") AnnotationAssertion( "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H") AnnotationAssertion( "GNBHRKFJIUUOQI-UHFFFAOYSA-N") AnnotationAssertion( "332.311") AnnotationAssertion( "332.06847") AnnotationAssertion( "OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1") AnnotationAssertion( "CHEBI:606590") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94324") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2321-07-5") AnnotationAssertion( "Chemspider:15968") AnnotationAssertion( "DrugBank:DB00693") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:248626") AnnotationAssertion( "HMDB:HMDB0014831") AnnotationAssertion( "KEGG:D01261") AnnotationAssertion( "PDB:4FAB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12945055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13611166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1517825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15178254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15352064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15836438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16195545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16307475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17076510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17097086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1854691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19603796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20371259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20725378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2104617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21443768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23363235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23737658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24614144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24709799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24756415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2508085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26457839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26675489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26744790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26756394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27303817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27833927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28490862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28781922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29065823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29237120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30772364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31620443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33661250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33838945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3937554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6192565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7696460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7868912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7873555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8030782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8341496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8637844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9294871") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94324") AnnotationAssertion( "Wikipedia:Fluorescein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3',6'-dihydroxyfluoran") AnnotationAssertion(Annotation( "ChemIDplus") "3,6-fluorandiol") AnnotationAssertion(Annotation( "ChemIDplus") "9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone") AnnotationAssertion(Annotation( "ChemIDplus") "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one") AnnotationAssertion(Annotation( "ChEBI") "C.I. 45350") AnnotationAssertion(Annotation( "ChEBI") "C.I. Solvent Yellow 94") AnnotationAssertion(Annotation( "ChEBI") "D and C Yellow No. 7") AnnotationAssertion(Annotation( "ChEBI") "D&C Yellow No. 7") AnnotationAssertion(Annotation( "ChEBI") "Fluoreszein") AnnotationAssertion(Annotation( "ChEBI") "Japan Yellow 201") AnnotationAssertion(Annotation( "ChEBI") "Solvent Yellow 94") AnnotationAssertion(Annotation( "ChEBI") "Yellow fluorescein") AnnotationAssertion(Annotation( "ChEBI") "fluorescein lactone") AnnotationAssertion(Annotation( "ChemIDplus") "fluoresceine") AnnotationAssertion(Annotation( "ChemIDplus") "resorcinolphthalein") AnnotationAssertion( "CHEBI:31624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorescein (lactone form)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorometholone) AnnotationAssertion( "A member of the class of glucocorticoids that is Delta(1)-progesterone substituted at positions 11beta and 17 by hydroxy groups, at position 6alpha by a methyl group and at position 9 by a fluoro group. Used for the treatment of corticosteroid-responsive inflammation of the palpebral and bulbar conjunctiva, cornea and anterior segment of the globe.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO4") AnnotationAssertion( "InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "FAOZLTXFLGPHNG-KNAQIMQKSA-N") AnnotationAssertion( "376.46170") AnnotationAssertion( "376.20499") AnnotationAssertion( "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:426-13-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:426-13-1") AnnotationAssertion( "DrugBank:DB00324") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1208") AnnotationAssertion( "HMDB:HMDB0014469") AnnotationAssertion( "KEGG:D01367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22821643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23023407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23865053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24074291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24227962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24493163") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3172388") AnnotationAssertion( "Wikipedia:Fluorometholone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6alpha,11beta)-9-fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-Fluoro-11beta,17-dihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Fluor-op") AnnotationAssertion(Annotation( "DrugBank") "Fluorometholon") AnnotationAssertion(Annotation( "KEGG_DRUG") "NSC 33001") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Oxylone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fluorometholone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fluorometholone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fluorometholonum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fluorometolona") AnnotationAssertion( "CHEBI:31625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorometholone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fulvestrant) AnnotationAssertion( "A 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C32H47F5O3S") AnnotationAssertion( "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1") AnnotationAssertion( "VWUXBMIQPBEWFH-WCCTWKNTSA-N") AnnotationAssertion( "606.773") AnnotationAssertion( "606.31661") AnnotationAssertion( "C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O") AnnotationAssertion( "CHEBI:87729") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129453-61-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:129453-61-8") AnnotationAssertion( "DrugBank:DB00947") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1255") AnnotationAssertion( "KEGG:D01161") AnnotationAssertion( "LINCS:LSM-6504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18683044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19369092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21319872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21699443") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25720568") AnnotationAssertion( "Wikipedia:Fulvestrant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7alpha-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17beta-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Faslodex") AnnotationAssertion(Annotation( "ChemIDplus") "ICI 182780") AnnotationAssertion(Annotation( "ChemIDplus") "ICI-182780") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fulvestrant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fulvestrant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fulvestrantum") AnnotationAssertion( "CHEBI:31638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fulvestrant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Gestonorone caproate) AnnotationAssertion( "0") AnnotationAssertion( "C26H38O4") AnnotationAssertion( "InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1") AnnotationAssertion( "XURCMZMFZXXQDJ-UKNJCJGYSA-N") AnnotationAssertion( "414.579") AnnotationAssertion( "414.27701") AnnotationAssertion( "O(C(CCCCC)=O)[C@@]1(C(C)=O)[C@]2(C)[C@@](CC1)([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(CC4)=O)[H])[H])[H])[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1253-28-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3261") AnnotationAssertion( "KEGG:D01159") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gestonorone caproate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "gestonorone capronate") AnnotationAssertion(Annotation( "DrugCentral") "gestronol caproate") AnnotationAssertion(Annotation( "DrugCentral") "gestronol hexanoate") AnnotationAssertion( "CHEBI:31650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Gestonorone caproate") SubClassOf( ) # Class: (gliclazide) AnnotationAssertion( "0") AnnotationAssertion( "C15H21N3O3S") AnnotationAssertion( "InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)") AnnotationAssertion( "BOVGTQGAOIONJV-UHFFFAOYSA-N") AnnotationAssertion( "323.41100") AnnotationAssertion( "323.13036") AnnotationAssertion( "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1657836") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21187-98-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:21187-98-4") AnnotationAssertion( "DrugBank:DB01120") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1299") AnnotationAssertion( "HMDB:HMDB0015252") AnnotationAssertion( "KEGG:D01599") AnnotationAssertion( "LINCS:LSM-5096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10048179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14871415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16631804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22118706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22183301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22732450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9226746") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1657836") AnnotationAssertion( "Wikipedia:Gliclazide") AnnotationAssertion(Annotation( "ChemIDplus") "Gliclazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "Glimicron") AnnotationAssertion( "CHEBI:31654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gliclazide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Halcinonide) AnnotationAssertion( "0") AnnotationAssertion( "C24H32ClFO5") AnnotationAssertion( "InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1") AnnotationAssertion( "MUQNGPZZQDCDFT-JNQJZLCISA-N") AnnotationAssertion( "454.960") AnnotationAssertion( "454.19223") AnnotationAssertion( "C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3093-35-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4507") AnnotationAssertion( "KEGG:D01308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26658258") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Halcinonide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "alcinonide") AnnotationAssertion(Annotation( "DrugCentral") "halciderm") AnnotationAssertion(Annotation( "DrugCentral") "halcimat") AnnotationAssertion(Annotation( "DrugCentral") "halog") AnnotationAssertion( "CHEBI:31663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Halcinonide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Hydroxypropylmethylcellulose phthalate) AnnotationAssertion( "(C36H44O18)n") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9050-31-1") AnnotationAssertion( "KEGG:D01536") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxypropylmethylcellulose phthalate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HP 55") AnnotationAssertion( "CHEBI:31678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hydroxypropylmethylcellulose phthalate") SubClassOf( ) # Class: (idebenone) AnnotationAssertion( "A member of the class of 1,4-benzoquinones which is substituted by methoxy groups at positions 2 and 3, by a methyl group at positions 5, and by a 10-hydroxydecyl group at positions 6. Initially developed for the treatment of Alzheimer's disease, benefits were modest; it was subsequently found to be of benefit for the symptomatic treatment of Friedreich's ataxia.") AnnotationAssertion( "0") AnnotationAssertion( "C19H30O5") AnnotationAssertion( "InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3") AnnotationAssertion( "JGPMMRGNQUBGND-UHFFFAOYSA-N") AnnotationAssertion( "338.444") AnnotationAssertion( "338.20932") AnnotationAssertion( "COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58186-27-9") AnnotationAssertion( "Chemspider:3558") AnnotationAssertion( "DrugBank:DB09081") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1416") AnnotationAssertion( "KEGG:D01750") AnnotationAssertion( "LINCS:LSM-5505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11207459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15374364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18045357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18710357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19283347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19283350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20955109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22269948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23859348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2669658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30726629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32111141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33247801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33254077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33628024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7981485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7988944") AnnotationAssertion( "Patent:DE2519730") AnnotationAssertion( "Patent:US4271083") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2001459") AnnotationAssertion( "Wikipedia:Idebenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone") AnnotationAssertion(Annotation( "IUPAC") "2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione") AnnotationAssertion(Annotation( "ChemIDplus") "6-(10-hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone") AnnotationAssertion(Annotation( "ChEBI") "6-(10-hydroxydecyl)-2,3-dimethoxy-5-methyl-p-benzoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "CV 2619") AnnotationAssertion(Annotation( "DrugCentral") "CV-2619") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Raxone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "idebenona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "idebenone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "idebenonum") AnnotationAssertion( "CHEBI:31687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "idebenone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iobitridol) AnnotationAssertion( "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28I3N3O9") AnnotationAssertion( "InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)") AnnotationAssertion( "YLPBXIKWXNRACS-UHFFFAOYSA-N") AnnotationAssertion( "835.16440") AnnotationAssertion( "834.89596") AnnotationAssertion( "CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:136949-58-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1449") AnnotationAssertion( "KEGG:D01181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23341290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24531005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25238643") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8178996") AnnotationAssertion( "Wikipedia:Iobitridol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N,N'-dimethylbenzene-1,3-dicarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,N'-dimethylisophthalamide") AnnotationAssertion( "CHEBI:31701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iobitridol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodamide) AnnotationAssertion( "A benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11I3N2O4") AnnotationAssertion( "InChI=1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)") AnnotationAssertion( "VVDGWALACJEJKG-UHFFFAOYSA-N") AnnotationAssertion( "627.94020") AnnotationAssertion( "627.78529") AnnotationAssertion( "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2175358") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:440-58-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:440-58-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1452") AnnotationAssertion( "KEGG:D01376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:338644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7307439") AnnotationAssertion( "Wikipedia:Iodamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ametriiodic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Ametriiodinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Urombrine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iodamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iodamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iodamidum") AnnotationAssertion( "CHEBI:31703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodixanol) AnnotationAssertion( "A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography.") AnnotationAssertion( "0") AnnotationAssertion( "C35H44I6N6O15") AnnotationAssertion( "InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)") AnnotationAssertion( "NBQNWMBBSKPBAY-UHFFFAOYSA-N") AnnotationAssertion( "1550.18190") AnnotationAssertion( "1549.71328") AnnotationAssertion( "CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7245697") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92339-11-2") AnnotationAssertion( "DrugBank:DB01249") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3302") AnnotationAssertion( "KEGG:D01474") AnnotationAssertion( "LINCS:LSM-4960") AnnotationAssertion( "Wikipedia:Iodixanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5'-[(2-hydroxypropane-1,3-diyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5,5'-((2-hydroxytrimethylene)bis(acetylimino))bis(N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iodixanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iodixanolum") AnnotationAssertion( "CHEBI:31705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodixanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iopamidol) AnnotationAssertion( "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H22I3N3O8") AnnotationAssertion( "InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1") AnnotationAssertion( "XQZXYNRDCRIARQ-LURJTMIESA-N") AnnotationAssertion( "777.08530") AnnotationAssertion( "776.85410") AnnotationAssertion( "C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I") AnnotationAssertion( "CHEBI:75986") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6250226") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60166-93-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:60166-93-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1464") AnnotationAssertion( "KEGG:D01797") AnnotationAssertion( "LINCS:LSM-5833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23359781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23518934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23608563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24060817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24091357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24570337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6250226") AnnotationAssertion( "Wikipedia:Iopamidol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'-bis(1,3-dihydroxypropan-2-yl)-5-{[(2S)-2-hydroxypropanoyl]amino}-2,4,6-triiodobenzene-1,3-dicarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide") AnnotationAssertion(Annotation( "ChemIDplus") "L-5alpha-Hydroxypropionylamino-2,4,6-triiodoisophthalic acid di(1,3-dihydroxy-2-propylamide)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iopamidol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "iopamidol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iopamidolum") AnnotationAssertion( "CHEBI:31711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iopamidol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Iotrolan) AnnotationAssertion( "0") AnnotationAssertion( "C37H48I6N6O18") AnnotationAssertion( "InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)") AnnotationAssertion( "XUHXFSYUBXNTHU-UHFFFAOYSA-N") AnnotationAssertion( "1626.235") AnnotationAssertion( "1625.72933") AnnotationAssertion( "N(C(CC(N(C)C1=C(I)C(C(NC(C(CO)O)CO)=O)=C(C(=C1I)C(NC(C(CO)O)CO)=O)I)=O)=O)(C)C2=C(I)C(C(NC(C(CO)O)CO)=O)=C(C(=C2I)C(NC(C(CO)O)CO)=O)I") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79770-24-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1470") AnnotationAssertion( "KEGG:D01714") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iotrolan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "iotrol") AnnotationAssertion(Annotation( "DrugCentral") "iotrovist") AnnotationAssertion(Annotation( "DrugCentral") "isovist") AnnotationAssertion( "CHEBI:31715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Iotrolan") SubClassOf( ) # Class: (ioxaglic acid) AnnotationAssertion( "A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an acetyl(methyl)amino group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C24H21I6N5O8") AnnotationAssertion( "InChI=1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)") AnnotationAssertion( "TYYBFXNZMFNZJT-UHFFFAOYSA-N") AnnotationAssertion( "1268.87910") AnnotationAssertion( "1268.56583") AnnotationAssertion( "CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8182534") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59017-64-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:59017-64-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1472") AnnotationAssertion( "KEGG:D01761") AnnotationAssertion( "LINCS:LSM-3781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11275812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6511272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6869056") AnnotationAssertion( "Wikipedia:Ioxaglic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(N-{3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl}glycyl)amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ioxaglate") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide ioxaglique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido ioxaglico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum ioxaglicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ioxaglic acid") AnnotationAssertion( "CHEBI:31718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ioxaglic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ipriflavone) AnnotationAssertion( "A member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women.") AnnotationAssertion( "0") AnnotationAssertion( "C18H16O3") AnnotationAssertion( "InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3") AnnotationAssertion( "SFBODOKJTYAUCM-UHFFFAOYSA-N") AnnotationAssertion( "280.31780") AnnotationAssertion( "280.10994") AnnotationAssertion( "CC(C)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35212-22-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1477") AnnotationAssertion( "HMDB:HMDB0032987") AnnotationAssertion( "KEGG:D01338") AnnotationAssertion( "LINCS:LSM-5981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11255425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17297162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21594876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23265084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24404906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7196240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8148667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8461568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9263607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9263610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9263615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9517377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9988779") AnnotationAssertion( "Patent:DE2125245") AnnotationAssertion( "Patent:US3833730") AnnotationAssertion( "Patent:US3949085") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4754346") AnnotationAssertion( "Wikipedia:Ipriflavone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-isopropoxy-3-phenyl-4H-chromen-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7-(1-methylethoxy)-3-phenyl-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "7-isopropoxyisoflavone") AnnotationAssertion(Annotation( "ChemIDplus") "FL-113") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Iprosten") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Osten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Yambolap") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ipriflavona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ipriflavone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ipriflavonum") AnnotationAssertion( "CHEBI:31719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ipriflavone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bretylium) AnnotationAssertion( "A quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H17BrN") AnnotationAssertion( "InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1") AnnotationAssertion( "AAQOQKQBGPPFNS-UHFFFAOYSA-N") AnnotationAssertion( "243.16300") AnnotationAssertion( "242.05389") AnnotationAssertion( "CC[N+](C)(C)Cc1ccccc1Br") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4135284") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-41-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-41-6") AnnotationAssertion( "DrugBank:DB01158") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:394") AnnotationAssertion( "KEGG:C06855") AnnotationAssertion( "LINCS:LSM-5607") AnnotationAssertion( "Wikipedia:Bretylium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-bromobenzyl)-N,N-dimethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2-bromobenzyl)ethyldimethylaminium") AnnotationAssertion(Annotation( "ChEBI") "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium") AnnotationAssertion(Annotation( "ChEBI") "N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium") AnnotationAssertion( "CHEBI:3172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bretylium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isopropyl unoprostone) AnnotationAssertion( "The isopropyl ester of unoprostone.") AnnotationAssertion( "0") AnnotationAssertion( "C25H44O5") AnnotationAssertion( "InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1") AnnotationAssertion( "XXUPXHKCPIKWLR-JHUOEJJVSA-N") AnnotationAssertion( "424.61386") AnnotationAssertion( "424.31887") AnnotationAssertion( "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(=O)OC(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120373-24-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:120373-24-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2794") AnnotationAssertion( "KEGG:D01452") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13432477") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl unoprostone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rescula") AnnotationAssertion(Annotation( "ChemIDplus") "UF 021") AnnotationAssertion(Annotation( "IUPAC") "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate") AnnotationAssertion(Annotation( "ChemIDplus") "unoprostone isopropyl ester") AnnotationAssertion( "CHEBI:31731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopropyl unoprostone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (josamycin) AnnotationAssertion( "A macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus.") AnnotationAssertion( "0") AnnotationAssertion( "C42H69NO15") AnnotationAssertion( "InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1") AnnotationAssertion( "XJSFLOJWULLJQS-NGVXBBESSA-N") AnnotationAssertion( "827.99500") AnnotationAssertion( "827.46672") AnnotationAssertion( "CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16846-24-5") AnnotationAssertion( "DrugBank:DB01321") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1518") AnnotationAssertion( "HMDB:HMDB0015418") AnnotationAssertion( "KEGG:C12662") AnnotationAssertion( "KEGG:D01235") AnnotationAssertion( "KNApSAcK:C00018736") AnnotationAssertion( "PDBeChem:JOS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18343618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22326844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6072799") AnnotationAssertion( "Wikipedia:Josamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "EN-141") AnnotationAssertion(Annotation( "KEGG_DRUG") "JM") AnnotationAssertion(Annotation( "ChemIDplus") "Yl-704 A3") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic yl-704 A3") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "josamicina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "josamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "josamycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "josamycinum") AnnotationAssertion(Annotation( "ChemIDplus") "kitasamycin A3") AnnotationAssertion(Annotation( "ChEBI") "leucomycin A3") AnnotationAssertion(Annotation( "ChemIDplus") "leucomycin A3") AnnotationAssertion(Annotation( "ChemIDplus") "leucomycin V 3-acetate 4(B)-(3-methylbutanoate)") AnnotationAssertion(Annotation( "ChemIDplus") "leucomycin V 3-acetate 4(beta)-(3-methylbutanoate)") AnnotationAssertion(Annotation( "ChemIDplus") "leucomycin V 3-acetate 4B-(3-methylbutanoate)") AnnotationAssertion(Annotation( "ChemIDplus") "turimycin A5") AnnotationAssertion( "CHEBI:31739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "josamycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kebuzone) AnnotationAssertion( "A pyrazolidine that is phenylbutazone in which the two methylene hydrogens at postion 3 on the butyl chain are replaced by an oxo group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18N2O3") AnnotationAssertion( "InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3") AnnotationAssertion( "LGYTZKPVOAIUKX-UHFFFAOYSA-N") AnnotationAssertion( "322.35780") AnnotationAssertion( "322.13174") AnnotationAssertion( "CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:853-34-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:853-34-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1522") AnnotationAssertion( "HMDB:HMDB0041914") AnnotationAssertion( "KEGG:D01567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10758780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13718791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13912486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13912489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14089873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4953937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5364826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5630939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5680889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5780934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5973922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6077826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8573641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8878255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:909904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9650370") AnnotationAssertion( "Patent:WO2007128412") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:308507") AnnotationAssertion( "Wikipedia:Kebuzone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Diphenyl-4-(gamma-ketobutyl)-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-Oxobutyl)-1,2-diphenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "KEGG_DRUG") "Ketophenylbutazone") AnnotationAssertion(Annotation( "ChemIDplus") "Ketophenylbutazonum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "kebuzone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "kebuzone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "kebuzonum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quebuzona") AnnotationAssertion( "CHEBI:31749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kebuzone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brimonidine) AnnotationAssertion( "0") AnnotationAssertion( "C11H10BrN5") AnnotationAssertion( "InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)") AnnotationAssertion( "XYLJNLCSTIOKRM-UHFFFAOYSA-N") AnnotationAssertion( "292.13500") AnnotationAssertion( "291.01196") AnnotationAssertion( "Brc1c(NC2=NCCN2)ccc2nccnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:751629") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59803-98-4") AnnotationAssertion( "DrugBank:DB00484") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:395") AnnotationAssertion( "KEGG:C07886") AnnotationAssertion( "KEGG:D07540") AnnotationAssertion( "LINCS:LSM-3526") AnnotationAssertion( "Patent:DE2309160") AnnotationAssertion( "Patent:US3890319") AnnotationAssertion( "Wikipedia:Brimonidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Brimonidine") AnnotationAssertion(Annotation( "ChemIDplus") "brimonidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline") AnnotationAssertion(Annotation( "ChemIDplus") "Bromoxidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "brimonidina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brimonidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "brimonidinum") AnnotationAssertion( "CHEBI:3175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brimonidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brinzolamide) AnnotationAssertion( "0") AnnotationAssertion( "C12H21N3O5S3") AnnotationAssertion( "InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1") AnnotationAssertion( "HCRKCZRJWPKOAR-JTQLQIEISA-N") AnnotationAssertion( "383.50700") AnnotationAssertion( "383.06433") AnnotationAssertion( "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O") AnnotationAssertion( "CHEBI:499968") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9651552") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138890-62-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138890-62-7") AnnotationAssertion( "DrugBank:DB01194") AnnotationAssertion( "KEGG:C07760") AnnotationAssertion( "KEGG:D00652") AnnotationAssertion( "LINCS:LSM-3677") AnnotationAssertion( "PDBeChem:BZ1") AnnotationAssertion( "Wikipedia:Brinzolamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Brinzolamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Azopt") AnnotationAssertion( "CHEBI:3176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brinzolamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Laureth 4) AnnotationAssertion( "0") AnnotationAssertion( "(C2H4O)n.C12H26O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-92-0") AnnotationAssertion( "KEGG:C12995") AnnotationAssertion( "KEGG:D06450") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Laureth 4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Laureth 9") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lauromacrogol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lauromacrogol 400") AnnotationAssertion( "CHEBI:31765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Laureth 4") SubClassOf( ) # Class: (lopinavir) AnnotationAssertion( "A dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon alpha- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir.") AnnotationAssertion( "0") AnnotationAssertion( "C37H48N4O5") AnnotationAssertion( "InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1") AnnotationAssertion( "KJHKTHWMRKYKJE-SUGCFTRWSA-N") AnnotationAssertion( "628.80080") AnnotationAssertion( "628.36247") AnnotationAssertion( "CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:192725-17-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:192725-17-0") AnnotationAssertion( "DrugBank:DB01601") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1601") AnnotationAssertion( "HMDB:HMDB0015539") AnnotationAssertion( "KEGG:C12871") AnnotationAssertion( "KEGG:D01425") AnnotationAssertion( "LINCS:LSM-6027") AnnotationAssertion( "PDBeChem:AB1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24014186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24518130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24566184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24805184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24906762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24958908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25120613") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9309881") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lopinavir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lopinavir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lornoxicam) AnnotationAssertion( "A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10ClN3O4S2") AnnotationAssertion( "InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)") AnnotationAssertion( "WLHQHAUOOXYABV-UHFFFAOYSA-N") AnnotationAssertion( "371.81900") AnnotationAssertion( "370.98013") AnnotationAssertion( "CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1039965") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70374-39-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:70374-39-9") AnnotationAssertion( "DrugBank:DB06725") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1609") AnnotationAssertion( "KEGG:D01866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21789617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21968509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22306394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22502750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22545424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22584689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23215687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23385560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23411533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23428763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23556534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23567043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23657985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23713572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23781487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23818079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23827761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23829186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23884669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23931243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24029201") AnnotationAssertion( "Patent:US2008014272") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1039965") AnnotationAssertion( "Wikipedia:Lornoxicam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CCRIS 8589") AnnotationAssertion(Annotation( "ChemIDplus") "Chlortenoxicam") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 13-9297") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lornoxicam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lornoxicam") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "lornoxicamum") AnnotationAssertion( "CHEBI:31783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lornoxicam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loteprednol etabonate) AnnotationAssertion( "0") AnnotationAssertion( "C24H31ClO7") AnnotationAssertion( "InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1") AnnotationAssertion( "DMKSVUSAATWOCU-HROMYWEYSA-N") AnnotationAssertion( "466.95144") AnnotationAssertion( "466.17583") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)OCC)C(=O)OCCl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5461012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82034-46-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:82034-46-6") AnnotationAssertion( "DrugBank:DB00873") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1611") AnnotationAssertion( "KEGG:D01689") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloromethyl 17alpha-[(ethoxycarbonyl)oxy]-11beta-hydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loteprednol etabonate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Lynestrenol) AnnotationAssertion( "0") AnnotationAssertion( "C20H28O") AnnotationAssertion( "InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1") AnnotationAssertion( "YNVGQYHLRCDXFQ-XGXHKTLJSA-N") AnnotationAssertion( "284.436") AnnotationAssertion( "284.21402") AnnotationAssertion( "C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-76-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1620") AnnotationAssertion( "KEGG:C13037") AnnotationAssertion( "KEGG:D01580") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lynestrenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ethynylestrenol") AnnotationAssertion(Annotation( "DrugCentral") "linestrenol") AnnotationAssertion(Annotation( "DrugCentral") "orgametril") AnnotationAssertion(Annotation( "DrugCentral") "orgametrol") AnnotationAssertion( "CHEBI:31790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Lynestrenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium carbonate) AnnotationAssertion( "A magnesium salt with formula CMgO3. Its hydrated forms, particularly the di-, tri-, and tetrahydrates occur as minerals.") AnnotationAssertion( "0") AnnotationAssertion( "CMgO3") AnnotationAssertion( "CO3.Mg") AnnotationAssertion( "InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2") AnnotationAssertion( "ZLNQQNXFFQJAID-UHFFFAOYSA-L") AnnotationAssertion( "84.31390") AnnotationAssertion( "83.96979") AnnotationAssertion( "[Mg++].[O-]C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:546-93-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:546-93-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:546-93-0") AnnotationAssertion( "KEGG:C12893") AnnotationAssertion( "Wikipedia:Magnesium_Carbonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium carbonate anhydrous") AnnotationAssertion(Annotation( "ChEBI") "Magnesiumkarbonat") AnnotationAssertion(Annotation( "IUPAC") "MgCO3") AnnotationAssertion( "CHEBI:31793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium carbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium oxide) AnnotationAssertion( "0") AnnotationAssertion( "MgO") AnnotationAssertion( "40.304") AnnotationAssertion( "39.97996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1309-48-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1309-48-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1309-48-4") AnnotationAssertion( "DrugBank:DB01377") AnnotationAssertion( "KEGG:C12567") AnnotationAssertion( "KEGG:D01167") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "MgO") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "magnesia") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "magnesia usta") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "magnesium monoxide") AnnotationAssertion( "CHEBI:31794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium sulfate heptahydrate) AnnotationAssertion( "A hydrate that is the heptahydrate form of magnesium sulfate.") AnnotationAssertion( "0") AnnotationAssertion( "H14MgO11S") AnnotationAssertion( "Mg.O4S.7H2O") AnnotationAssertion( "MgSO4.7H2O") AnnotationAssertion( "SO4.7H2O.Mg") AnnotationAssertion( "InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2") AnnotationAssertion( "WRUGWIBCXHJTDG-UHFFFAOYSA-L") AnnotationAssertion( "246.47556") AnnotationAssertion( "246.01072") AnnotationAssertion( "[Mg++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10034-99-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10034-99-8") AnnotationAssertion( "DrugBank:DBSALT001240") AnnotationAssertion( "FooDB:FDB015432") AnnotationAssertion( "KEGG:C12505") AnnotationAssertion( "KEGG:D01108") AnnotationAssertion( "MetaCyc:CPD0-2387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12078740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21595222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26281883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28970193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30510660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5492983") AnnotationAssertion( "Wikipedia:Epsomite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium sulfate heptahydrate") AnnotationAssertion(Annotation( "ChemIDplus") "magnesium sulfate heptahydrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium sulfate--water (1/7)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "MgSO4.7H2O") AnnotationAssertion(Annotation( "ChEBI") "bitter salt") AnnotationAssertion(Annotation( "ChEBI") "epsom salt") AnnotationAssertion(Annotation( "ChEBI") "epsomite") AnnotationAssertion(Annotation( "ChemIDplus") "magnesium sulfate (1:1) heptahydrate") AnnotationAssertion(Annotation( "ChEBI") "magnesium sulphate heptahydrate") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid magnesium salt heptahydrate") AnnotationAssertion( "CHEBI:31795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium sulfate heptahydrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gadopentetate dimeglumine) AnnotationAssertion( "0") AnnotationAssertion( "C14H20N3O10.2C7H17NO5.Gd") AnnotationAssertion( "C28H54GdN5O20") AnnotationAssertion( "InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1") AnnotationAssertion( "LGMLJQFQKXPRGA-VPVMAENOSA-K") AnnotationAssertion( "938.00006") AnnotationAssertion( "938.26032") AnnotationAssertion( "[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86050-77-3") AnnotationAssertion( "DrugBank:DB00789") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1500338") AnnotationAssertion( "KEGG:D01707") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate--1-deoxy-1-(methylamino)-D-glucitol (1:2)") AnnotationAssertion(Annotation( "KEGG_DRUG") "gadopentetate dimeglumine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Magnevist") AnnotationAssertion(Annotation( "ChemIDplus") "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate") AnnotationAssertion(Annotation( "ChemIDplus") "dimeglumine-gadolinium-dtpa") AnnotationAssertion(Annotation( "ChemIDplus") "gadopentetic acid dimeglumine salt") AnnotationAssertion(Annotation( "ChemIDplus") "meglumine gadopentetate") AnnotationAssertion( "CHEBI:31797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gadopentetate dimeglumine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Medazepam) AnnotationAssertion( "0") AnnotationAssertion( "C16H15ClN2") AnnotationAssertion( "InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3") AnnotationAssertion( "YLCXGBZIZBEVPZ-UHFFFAOYSA-N") AnnotationAssertion( "270.757") AnnotationAssertion( "270.09238") AnnotationAssertion( "C1(=CC2=C(C=C1)N(CCN=C2C=3C=CC=CC3)C)Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2898-12-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1654") AnnotationAssertion( "KEGG:D01292") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Medazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "medazepam HCl") AnnotationAssertion(Annotation( "DrugCentral") "medazepam hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "mezapam") AnnotationAssertion( "CHEBI:31807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Medazepam") SubClassOf( ) # Class: (Mefruside) AnnotationAssertion( "0") AnnotationAssertion( "C13H19ClN2O5S2") AnnotationAssertion( "InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)") AnnotationAssertion( "SMNOERSLNYGGOU-UHFFFAOYSA-N") AnnotationAssertion( "382.886") AnnotationAssertion( "382.04239") AnnotationAssertion( "C(N(S(=O)(=O)C1=CC(S(N)(=O)=O)=C(C=C1)Cl)C)C2(C)CCCO2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7195-27-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1666") AnnotationAssertion( "KEGG:D01877") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mefruside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "mefrusid") AnnotationAssertion( "CHEBI:31809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mefruside") SubClassOf( ) # Class: (bromocriptine) AnnotationAssertion( "0") AnnotationAssertion( "C32H40BrN5O5") AnnotationAssertion( "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1") AnnotationAssertion( "OZVBMTJYIDMWIL-AYFBDAFISA-N") AnnotationAssertion( "654.59470") AnnotationAssertion( "653.22128") AnnotationAssertion( "[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:741357") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25614-03-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25614-03-3") AnnotationAssertion( "DrugBank:DB01200") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:403") AnnotationAssertion( "KEGG:C06856") AnnotationAssertion( "KEGG:D03165") AnnotationAssertion( "LINCS:LSM-6550") AnnotationAssertion( "Patent:DE1926045") AnnotationAssertion( "Patent:US3752814") AnnotationAssertion( "Wikipedia:Bromocriptine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bromocriptine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman") AnnotationAssertion(Annotation( "ChemIDplus") "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione") AnnotationAssertion(Annotation( "IUPAC") "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman") AnnotationAssertion(Annotation( "Patent") "2-bromo-alpha-ergocryptine") AnnotationAssertion(Annotation( "ChemIDplus") "2-bromo-alpha-ergokryptin") AnnotationAssertion(Annotation( "ChemIDplus") "2-bromo-alpha-ergokryptine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromocriptine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromocriptinum") AnnotationAssertion(Annotation( "IUPHAR") "bromocryptine") AnnotationAssertion(Annotation( "ChemIDplus") "bromoergocriptine") AnnotationAssertion( "CHEBI:3181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromocriptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fleroxacin) AnnotationAssertion( "A fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18F3N3O3") AnnotationAssertion( "InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)") AnnotationAssertion( "XBJBPGROQZJDOJ-UHFFFAOYSA-N") AnnotationAssertion( "369.339") AnnotationAssertion( "369.13003") AnnotationAssertion( "C12=C(N(C=C(C(O)=O)C1=O)CCF)C(=C(N3CCN(CC3)C)C(F)=C2)F") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4300996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79660-72-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79660-72-3") AnnotationAssertion( "DrugBank:DB04576") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1177") AnnotationAssertion( "KEGG:C13179") AnnotationAssertion( "KEGG:D01716") AnnotationAssertion( "LINCS:LSM-6633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25143490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26963935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27301999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3095363") AnnotationAssertion( "Patent:US4398029") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4300996") AnnotationAssertion( "Wikipedia:Fleroxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "6,8-difluoro-1-(2-fluoroethyl)-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid-") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fleroxacin") AnnotationAssertion(Annotation( "DrugBank") "fleroxacine") AnnotationAssertion(Annotation( "DrugBank") "fleroxacino") AnnotationAssertion(Annotation( "DrugBank") "fleroxacinum") AnnotationAssertion( "CHEBI:31810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fleroxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Menfegol) AnnotationAssertion( "C10H20.C6H5O(C2H4O)n") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57821-32-6") AnnotationAssertion( "KEGG:D01746") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Menfegol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Menfegol") SubClassOf( ) # Class: (Mequitazine) AnnotationAssertion( "0") AnnotationAssertion( "C20H22N2S") AnnotationAssertion( "InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2") AnnotationAssertion( "HOKDBMAJZXIPGC-UHFFFAOYSA-N") AnnotationAssertion( "322.469") AnnotationAssertion( "322.15037") AnnotationAssertion( "C(C1CN2CCC1CC2)N1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29216-28-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1707") AnnotationAssertion( "HMDB:HMDB0015204") AnnotationAssertion( "KEGG:C12755") AnnotationAssertion( "KEGG:D01324") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mequitazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "metaplexan") AnnotationAssertion(Annotation( "DrugCentral") "nipolazin") AnnotationAssertion( "CHEBI:31821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mequitazine") SubClassOf( ) # Class: (Mesna) AnnotationAssertion( "0") AnnotationAssertion( "C2H5NaO3S2") AnnotationAssertion( "C2H5O3S2.Na") AnnotationAssertion( "InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1") AnnotationAssertion( "XOGTZOOQQBDUSI-UHFFFAOYSA-M") AnnotationAssertion( "164.181") AnnotationAssertion( "163.95778") AnnotationAssertion( "[Na+].S(=O)(CCS)(=O)[O-]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:19767-45-4") AnnotationAssertion( "KEGG:D01459") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mesna") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mesna") SubClassOf( ) # Class: (Metharbital) AnnotationAssertion( "0") AnnotationAssertion( "C9H14N2O3") AnnotationAssertion( "InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)") AnnotationAssertion( "FWJKNZONDWOGMI-UHFFFAOYSA-N") AnnotationAssertion( "198.219") AnnotationAssertion( "198.10044") AnnotationAssertion( "C(C)C1(CC)C(=O)N(C)C(NC1=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-11-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1740") AnnotationAssertion( "HMDB:HMDB0014606") AnnotationAssertion( "KEGG:D01382") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metharbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Methylbarbital") AnnotationAssertion(Annotation( "DrugCentral") "metabarbital") AnnotationAssertion(Annotation( "DrugCentral") "methabarbitone") AnnotationAssertion(Annotation( "DrugCentral") "metharbitone") AnnotationAssertion(Annotation( "DrugCentral") "methylbarbital") AnnotationAssertion( "CHEBI:31827") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Metharbital") SubClassOf( ) # Class: (brompheniramine) AnnotationAssertion( "Pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19BrN2") AnnotationAssertion( "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3") AnnotationAssertion( "ZDIGNSYAACHWNL-UHFFFAOYSA-N") AnnotationAssertion( "319.23900") AnnotationAssertion( "318.07316") AnnotationAssertion( "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1") AnnotationAssertion( "CHEBI:154051") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:217066") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-22-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-22-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:86-22-6") AnnotationAssertion( "DrugBank:DB00835") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:408") AnnotationAssertion( "KEGG:C06857") AnnotationAssertion( "KEGG:D07543") AnnotationAssertion( "LINCS:LSM-1736") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2570152") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6458703") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9526560") AnnotationAssertion( "Patent:US2567245") AnnotationAssertion( "Patent:US2676964") AnnotationAssertion( "Wikipedia:Brompheniramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Brompheniramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine") AnnotationAssertion(Annotation( "ChEMBL") "[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromfeniramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "brompheniramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "brompheniraminum") AnnotationAssertion( "CHEBI:3183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brompheniramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl salicylate) AnnotationAssertion( "A benzoate ester that is the methyl ester of salicylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O3") AnnotationAssertion( "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3") AnnotationAssertion( "OSWPMRLSEDHDFF-UHFFFAOYSA-N") AnnotationAssertion( "152.14730") AnnotationAssertion( "152.04734") AnnotationAssertion( "COC(=O)c1ccccc1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-36-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-36-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:119-36-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4245") AnnotationAssertion( "KEGG:C12305") AnnotationAssertion( "KEGG:D01087") AnnotationAssertion( "KNApSAcK:C00030767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21249432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21287406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21327960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21404848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21609308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21790190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21936953") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:971516") AnnotationAssertion( "Wikipedia:Methyl_salicylate") AnnotationAssertion(Annotation( "UniProt") "methyl salicylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Methoxycarbonyl)phenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Carbomethoxyphenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxybenzoic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Betula oil") AnnotationAssertion(Annotation( "ChemIDplus") "Gaultheria oil") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyl 2-hydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl o-hydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "Natural wintergreen oil") AnnotationAssertion(Annotation( "ChemIDplus") "Oil of wintergreen") AnnotationAssertion(Annotation( "ChemIDplus") "Spicewood Oil") AnnotationAssertion(Annotation( "ChemIDplus") "Sweet birch oil") AnnotationAssertion(Annotation( "ChemIDplus") "Teaberry oil") AnnotationAssertion( "CHEBI:31832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl salicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylparaben) AnnotationAssertion( "A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O3") AnnotationAssertion( "InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3") AnnotationAssertion( "LXCFILQKKLGQFO-UHFFFAOYSA-N") AnnotationAssertion( "152.14730") AnnotationAssertion( "152.04734") AnnotationAssertion( "COC(=O)c1ccc(O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-76-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-76-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1766") AnnotationAssertion( "HMDB:HMDB0032572") AnnotationAssertion( "KEGG:D01400") AnnotationAssertion( "PDBeChem:MPB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12115834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12387298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16938376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17306434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17351650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22734461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23068419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23324734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24083322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6631690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7334386") AnnotationAssertion( "Wikipedia:Methylparaben") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 4-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxybenzoic acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "E 218") AnnotationAssertion(Annotation( "ChEBI") "E218") AnnotationAssertion(Annotation( "ChemIDplus") "FEMA No. 2710") AnnotationAssertion(Annotation( "ChEBI") "INS No. 218") AnnotationAssertion(Annotation( "ChEBI") "INS number 218") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Maseptol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metaben") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methaben") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methyl butex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methyl chemosept") AnnotationAssertion(Annotation( "KEGG_DRUG") "Methyl parahydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metoxyde") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Moldex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nipagin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Paridol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Preserval") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Septos") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Solbrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tegosept M") AnnotationAssertion(Annotation( "ChemIDplus") "methyl p-hydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "methyl paraben") AnnotationAssertion(Annotation( "ChemIDplus") "p-Oxybenzoesauremethylester") AnnotationAssertion(Annotation( "ChemIDplus") "p-carbomethoxyphenol") AnnotationAssertion(Annotation( "ChemIDplus") "p-hydroxybenzoic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "p-methoxycarbonylphenol") AnnotationAssertion( "CHEBI:31835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylparaben") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methyprylon) AnnotationAssertion( "0") AnnotationAssertion( "C10H17NO2") AnnotationAssertion( "InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)") AnnotationAssertion( "SIDLZWOQUZRBRU-UHFFFAOYSA-N") AnnotationAssertion( "183.248") AnnotationAssertion( "183.12593") AnnotationAssertion( "C1(CNC(C(C1=O)(CC)CC)=O)(C)[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-64-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1774") AnnotationAssertion( "HMDB:HMDB0015239") AnnotationAssertion( "KEGG:D01150") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyprylon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dimerin") AnnotationAssertion(Annotation( "DrugCentral") "methyprylone") AnnotationAssertion(Annotation( "DrugCentral") "metiprilone") AnnotationAssertion(Annotation( "DrugCentral") "noctan") AnnotationAssertion(Annotation( "DrugCentral") "noludar") AnnotationAssertion( "CHEBI:31837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methyprylon") SubClassOf( ) # Class: (Midecamycin) AnnotationAssertion( "0") AnnotationAssertion( "C41H67NO15") AnnotationAssertion( "InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1") AnnotationAssertion( "DMUAPQTXSSNEDD-QALJCMCCSA-N") AnnotationAssertion( "813.970") AnnotationAssertion( "813.45107") AnnotationAssertion( "O([C@]1([C@H](O)[C@@H](N(C)C)[C@@H]([C@H](O1)C)O[C@]2(C[C@@](C)(O)[C@H]([C@@H](O2)C)OC(CC)=O)[H])[H])[C@@H]3[C@@H](OC)[C@](OC(CC)=O)(CC(=O)O[C@H](C)CC=CC=C[C@@H]([C@@H](C[C@@H]3CC=O)C)O)[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:35457-80-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1861") AnnotationAssertion( "KEGG:D01339") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Midecamycin") AnnotationAssertion(Annotation( "DrugCentral") "midecamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Espinomycin A") AnnotationAssertion(Annotation( "DrugCentral") "Medecamycin A1") AnnotationAssertion(Annotation( "DrugCentral") "Medemycin A1") AnnotationAssertion(Annotation( "DrugCentral") "Midecamycin A1") AnnotationAssertion(Annotation( "DrugCentral") "Platenomycin B1") AnnotationAssertion(Annotation( "DrugCentral") "aboren") AnnotationAssertion(Annotation( "DrugCentral") "medemycin") AnnotationAssertion(Annotation( "DrugCentral") "rubimycin") AnnotationAssertion(Annotation( "DrugCentral") "turimycin") AnnotationAssertion( "CHEBI:31845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Midecamycin") SubClassOf( ) # Class: (mithramycin) AnnotationAssertion( "0") AnnotationAssertion( "C52H76O24") AnnotationAssertion( "InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1") AnnotationAssertion( "CFCUWKMKBJTWLW-BKHRDMLASA-N") AnnotationAssertion( "1085.14544") AnnotationAssertion( "1084.47265") AnnotationAssertion( "[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18378-89-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18378-89-7") AnnotationAssertion( "DrugBank:DB06810") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2223") AnnotationAssertion( "KEGG:C12389") AnnotationAssertion( "KEGG:D00468") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Mithracin") AnnotationAssertion(Annotation( "ChemIDplus") "Mithramycine") AnnotationAssertion(Annotation( "ChemIDplus") "Mithramycinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Plicamycin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Plicamycin") AnnotationAssertion(Annotation( "ChemIDplus") "Plicamycine") AnnotationAssertion(Annotation( "ChEBI") "Plicamycinum") AnnotationAssertion(Annotation( "ChemIDplus") "aureolic acid") AnnotationAssertion( "CHEBI:31856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mithramycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mizolastine) AnnotationAssertion( "0") AnnotationAssertion( "C24H25FN6O") AnnotationAssertion( "InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)") AnnotationAssertion( "PVLJETXTTWAYEW-UHFFFAOYSA-N") AnnotationAssertion( "432.494") AnnotationAssertion( "432.20739") AnnotationAssertion( "CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5") AnnotationAssertion( "CHEBI:94542") AnnotationAssertion(Annotation( "DrugCentral") "CAS:108612-45-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108612-45-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1824") AnnotationAssertion( "HMDB:HMDB0240233") AnnotationAssertion( "KEGG:D01117") AnnotationAssertion( "LINCS:LSM-5377") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mizolastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "SL 85.0324") AnnotationAssertion(Annotation( "DrugCentral") "SL-85.0324") AnnotationAssertion(Annotation( "DrugCentral") "mistamine") AnnotationAssertion(Annotation( "DrugCentral") "mizollen") AnnotationAssertion(Annotation( "DrugCentral") "zolistan") AnnotationAssertion( "CHEBI:31857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mizolastine") SubClassOf( ) # Class: (modafinil) AnnotationAssertion( "A racemate comprising equimolar amounts of armodafinil and (S)-modafinil. A central nervous system stimulant, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The optical enantiomers of modafinil have similar pharmacological actions in animals.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68693-11-8") AnnotationAssertion( "DrugBank:DB00745") AnnotationAssertion( "HMDB:HMDB0014883") AnnotationAssertion( "KEGG:D01832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17712350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23017017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24109471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24120858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24287166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24530829") AnnotationAssertion( "Patent:DE2809625") AnnotationAssertion( "Patent:US4177290") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1978970") AnnotationAssertion( "Wikipedia:Modafinil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-[(diphenylmethyl)sulfinyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-modafinil") AnnotationAssertion(Annotation( "ChemIDplus") "2-(benzhydrylsulfinyl)acetamide") AnnotationAssertion(Annotation( "ChEBI") "CEP-1538") AnnotationAssertion(Annotation( "ChemIDplus") "CRL 40476") AnnotationAssertion(Annotation( "ChEBI") "CRL-40476") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Provigil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "modafinil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "modafinilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "modafinilum") AnnotationAssertion( "CHEBI:31859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "modafinil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (molsidomine) AnnotationAssertion( "A member of the class of oxadiazoles that is 1,2,3-oxadiazole substituted by morpholin-4-yl and (ethoxycarbonyl)azanidyl groups at positions 3 and 5, respectively. It is used as a vasodilator drug for the treatment of myocardial ischemic syndrome and congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C9H14N4O4") AnnotationAssertion( "InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3") AnnotationAssertion( "XLFWDASMENKTKL-UHFFFAOYSA-N") AnnotationAssertion( "242.235") AnnotationAssertion( "242.10150") AnnotationAssertion( "CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25717-80-0") AnnotationAssertion( "Chemspider:4090") AnnotationAssertion( "DrugBank:DB09282") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1831") AnnotationAssertion( "HMDB:HMDB0245703") AnnotationAssertion( "KEGG:D01320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14718172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24120390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24157421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25032121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25269886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26469102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26833172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27238492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27482866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27721541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27760216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27816693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27897441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27918857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29323543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29477039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30587924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30898683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31085310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32706246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34330056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34557650") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3999414") AnnotationAssertion( "Wikipedia:Molsidomine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(ethoxycarbonyl)-3-(morpholin-4-yl)-1,2,3-oxadiazol-3-ium-5-aminide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-1,2,3-oxadiazolium inner salt") AnnotationAssertion(Annotation( "ChemIDplus") "CAS 276") AnnotationAssertion(Annotation( "DrugBank") "CAS-276") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Corraton") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Coruno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Corvaton") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Covarsal") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "MolsiCare") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Molsicor") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Molsidolat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Morial") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Morsydomine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Motazomin") AnnotationAssertion(Annotation( "ChEBI") "N-(ethoxycarbonyl)-3-morpholinosydnone imine") AnnotationAssertion(Annotation( "ChEBI") "N-carboxy-3-morpholinosydnone imine ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "N-ethoxycarbonyl-3-morpholinosydnonimine") AnnotationAssertion(Annotation( "ChemIDplus") "SIN-10") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Sydnopharm") AnnotationAssertion(Annotation( "DrugCentral") "molsidomin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "molsidomina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "molsidomine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "molsidominum") AnnotationAssertion( "CHEBI:31861") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molsidomine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nateglinide) AnnotationAssertion( "An N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27NO3") AnnotationAssertion( "InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1") AnnotationAssertion( "OELFLUMRDSZNSF-BRWVUGGUSA-N") AnnotationAssertion( "317.42260") AnnotationAssertion( "317.19909") AnnotationAssertion( "CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:105816-04-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:105816-04-4") AnnotationAssertion( "DrugBank:DB00731") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1886") AnnotationAssertion( "HMDB:HMDB0014869") AnnotationAssertion( "KEGG:C12508") AnnotationAssertion( "KEGG:D01111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10820657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11585005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11724096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12652357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12918894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14748619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16178991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17253883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17573070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18200800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19337530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21801074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23229379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23675267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23867985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23872227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23935065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24563597") AnnotationAssertion( "Patent:EP196222") AnnotationAssertion( "Patent:US4816484") AnnotationAssertion( "Wikipedia:Nateglinide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(trans-4-isopropylcyclohexyl)carbonyl]-D-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-N-(trans-4-isopropylcyclohexanecarbonyl)-D-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "A 4166") AnnotationAssertion(Annotation( "ChemIDplus") "A-4166") AnnotationAssertion(Annotation( "ChemIDplus") "AY 4166") AnnotationAssertion(Annotation( "ChemIDplus") "AY-4166") AnnotationAssertion(Annotation( "ChemIDplus") "AY4166") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fastic") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Starlix") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Starsis") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nateglinida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nateglinide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nateglinidum") AnnotationAssertion(Annotation( "ChemIDplus") "trans-N-{[4-(1-methylethyl)cyclohexyl]carbonyl}-D-phenylalanine") AnnotationAssertion( "CHEBI:31897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nateglinide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Nicergoline) AnnotationAssertion( "0") AnnotationAssertion( "C24H26BrN3O3") AnnotationAssertion( "InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1") AnnotationAssertion( "YSEXMKHXIOCEJA-FVFQAYNVSA-N") AnnotationAssertion( "484.38566") AnnotationAssertion( "483.11575") AnnotationAssertion( "[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:903548") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27848-84-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27848-84-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1910") AnnotationAssertion( "HMDB:HMDB0014837") AnnotationAssertion( "KEGG:D01290") AnnotationAssertion( "LINCS:LSM-3720") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(8beta)-10-methoxy-1,6-dimethylergoline-8-methanol 5-bromo-3-pyridinecarboxylate (ester)") AnnotationAssertion(Annotation( "ChemIDplus") "10-methoxy-1,6-dimethylergoline-8beta-methanol 5-bromonicotinate") AnnotationAssertion(Annotation( "DrugCentral") "cergodum") AnnotationAssertion(Annotation( "DrugCentral") "duracebrol") AnnotationAssertion(Annotation( "DrugCentral") "nicergolent") AnnotationAssertion(Annotation( "DrugCentral") "nicotergoline") AnnotationAssertion( "CHEBI:31902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Nicergoline") SubClassOf( ) SubClassOf( ) # Class: (nicorandil) AnnotationAssertion( "A pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9N3O4") AnnotationAssertion( "InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)") AnnotationAssertion( "LBHIOVVIQHSOQN-UHFFFAOYSA-N") AnnotationAssertion( "211.17480") AnnotationAssertion( "211.05931") AnnotationAssertion( "[O-][N+](=O)OCCNC(=O)c1cccnc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65141-46-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65141-46-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1919") AnnotationAssertion( "KEGG:C13280") AnnotationAssertion( "KEGG:D01810") AnnotationAssertion( "LINCS:LSM-6009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23841868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23845070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24685703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24837014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24952900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25319832") AnnotationAssertion( "Patent:DE2714713") AnnotationAssertion( "Patent:US4200640") AnnotationAssertion( "Wikipedia:Nicorandil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(pyridin-3-ylcarbonyl)amino]ethyl nitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-nicotinamidoethyl nitrate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Adancor") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ikorel") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-hydroxyethyl)nicotinamide nitrate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Perisalol") AnnotationAssertion(Annotation( "ChemIDplus") "SG 75") AnnotationAssertion(Annotation( "ChemIDplus") "SG-75") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Sigmart") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicorandil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicorandilum") AnnotationAssertion( "CHEBI:31905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicorandil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Nilvadipine) AnnotationAssertion( "0") AnnotationAssertion( "C19H19N3O6") AnnotationAssertion( "InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3") AnnotationAssertion( "FAIIFDPAEUKBEP-UHFFFAOYSA-N") AnnotationAssertion( "385.371") AnnotationAssertion( "385.12739") AnnotationAssertion( "CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C") AnnotationAssertion( "CHEBI:95208") AnnotationAssertion(Annotation( "DrugCentral") "CAS:75530-68-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75530-68-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1934") AnnotationAssertion( "HMDB:HMDB0015657") AnnotationAssertion( "KEGG:D01908") AnnotationAssertion( "LINCS:LSM-6501") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nilvadipine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "FR-34235") AnnotationAssertion(Annotation( "DrugCentral") "nivadil") AnnotationAssertion(Annotation( "DrugCentral") "nivaldipine") AnnotationAssertion( "CHEBI:31911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Nilvadipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (nystatin A3) AnnotationAssertion( "0") AnnotationAssertion( "C53H85NO20") AnnotationAssertion( "InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1") AnnotationAssertion( "IKYMLQOHQLVORI-PLAPNZKPSA-N") AnnotationAssertion( "1056.250") AnnotationAssertion( "1055.56649") AnnotationAssertion( "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62997-67-5") AnnotationAssertion( "HMDB:HMDB0242303") AnnotationAssertion( "KEGG:C12156") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK06000005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15504830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27803316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3182406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:468732") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-17-[(2,6-dideoxy-L-ribo-hexopyranosyl)oxy]-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "nystatin A3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:31927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nystatin A3") SubClassOf( ) # Class: (oxaliplatin) AnnotationAssertion( "A platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14N2.C2O4.Pt") AnnotationAssertion( "C8H14N2O4Pt") AnnotationAssertion( "InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1") AnnotationAssertion( "ZROHGHOFXNOHSO-BNTLRKBRSA-L") AnnotationAssertion( "397.28584") AnnotationAssertion( "397.06015") AnnotationAssertion( "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61825-94-3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63121-00-6") AnnotationAssertion( "DrugBank:DB00526") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1046012") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:28892") AnnotationAssertion( "KEGG:D01790") AnnotationAssertion( "LINCS:LSM-6352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11300320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14755010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15477639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17347561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18440088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19138416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19735649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27756654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28186109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28398406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28415810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28499428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28505615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28624791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28642473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28654098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28695397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28762171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28777427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28800641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28811232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28812173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28837658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28876454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28881354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28881481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28884286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28894576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28924870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28938919") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15700099") AnnotationAssertion( "Wikipedia:Oxaliplatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(SP-4-2)[(1R,2R)-cyclohexane-1,2-diamine-kappa(2)N,N'][ethanedioato(2-)-kappa(2)O(1),O(2)]platinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxaliplatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Eloxatin") AnnotationAssertion(Annotation( "ChemIDplus") "oxalato(1,2-diaminocyclohexane)platinum(II)") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "oxaliplatin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "oxaliplatine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "oxaliplatino") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "oxaliplatinum") AnnotationAssertion( "CHEBI:31941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxaliplatin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxatomide) AnnotationAssertion( "A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug.") AnnotationAssertion( "0") AnnotationAssertion( "C27H30N4O") AnnotationAssertion( "InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)") AnnotationAssertion( "BAINIUMDFURPJM-UHFFFAOYSA-N") AnnotationAssertion( "426.564") AnnotationAssertion( "426.24196") AnnotationAssertion( "O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60607-34-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60607-34-3") AnnotationAssertion( "Chemspider:4454") AnnotationAssertion( "DrugBank:DB12877") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2014") AnnotationAssertion( "HMDB:HMDB0240225") AnnotationAssertion( "KEGG:D01773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10513346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12095890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12635496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12804426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14685044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18348338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22464080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24474428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26463039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33896411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3447306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6130032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6130033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6131021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6138301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6475104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6986007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7465684") AnnotationAssertion( "Patent:WO9858924") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4724760") AnnotationAssertion( "Wikipedia:Oxatomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Celtect") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Celtomide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cenacert") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cobiona") AnnotationAssertion(Annotation( "ChemIDplus") "KW-4354") AnnotationAssertion(Annotation( "DrugCentral") "R 35 443") AnnotationAssertion(Annotation( "ChemIDplus") "R 35,443") AnnotationAssertion(Annotation( "ChemIDplus") "R 35443") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tinset") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxatomida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxatomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxatomidum") AnnotationAssertion( "CHEBI:31943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxatomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Oxypertine) AnnotationAssertion( "0") AnnotationAssertion( "C23H29N3O2") AnnotationAssertion( "InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3") AnnotationAssertion( "XCWPUUGSGHNIDZ-UHFFFAOYSA-N") AnnotationAssertion( "379.496") AnnotationAssertion( "379.22598") AnnotationAssertion( "C(CN1CCN(CC1)C2=CC=CC=C2)C=3C4=C(NC3C)C=C(C(=C4)OC)OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:153-87-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2035") AnnotationAssertion( "KEGG:D01219") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxypertine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "equipertine") AnnotationAssertion(Annotation( "DrugCentral") "oxypertin") AnnotationAssertion( "CHEBI:31952") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Oxypertine") SubClassOf( ) # Class: (pantethine) AnnotationAssertion( "An organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H42N4O8S2") AnnotationAssertion( "InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1") AnnotationAssertion( "DJWYOLJPSHDSAL-ROUUACIJSA-N") AnnotationAssertion( "554.72100") AnnotationAssertion( "554.24441") AnnotationAssertion( "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16816-67-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16816-67-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3417") AnnotationAssertion( "HMDB:HMDB0003828") AnnotationAssertion( "KEGG:C12661") AnnotationAssertion( "KEGG:D01234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20351285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20416081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21155629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21551303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21925346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21963510") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718252") AnnotationAssertion( "Wikipedia:Pantethine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,2'R)-N,N'-{disulfanediylbis[ethane-2,1-diylimino(3-oxopropane-3,1-diyl)]}bis(2,4-dihydroxy-3,3-dimethylbutanamide)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(R*,R*))-N,N'-(Dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(pantothenamidoethyl) disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "D-Bis(N-pantothenyl-beta-aminoethyl) disulfide") AnnotationAssertion(Annotation( "ChEBI") "D-pantethine") AnnotationAssertion(Annotation( "HMDB") "N-[2-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide") AnnotationAssertion(Annotation( "ChemIDplus") "Pantetina") AnnotationAssertion(Annotation( "ChemIDplus") "Pantomin") AnnotationAssertion( "CHEBI:31959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantethine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pentagastrin) AnnotationAssertion( "0") AnnotationAssertion( "C37H49N7O9S") AnnotationAssertion( "InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1") AnnotationAssertion( "NEYNJQRKHLUJRU-DZUOILHNSA-N") AnnotationAssertion( "767.894") AnnotationAssertion( "767.33125") AnnotationAssertion( "C(N[C@@H](CC1=CNC2=C1C=CC=C2)C(N[C@@H](CCSC)C(N[C@@H](CC(O)=O)C(N[C@@H](CC3=CC=CC=C3)C(N)=O)=O)=O)=O)(=O)CCNC(=O)OC(C)(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5534-95-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2088") AnnotationAssertion( "KEGG:D01631") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentagastrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ICI 50123") AnnotationAssertion(Annotation( "DrugCentral") "pentavlon") AnnotationAssertion(Annotation( "DrugCentral") "peptavlon") AnnotationAssertion( "CHEBI:31974") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pentagastrin") SubClassOf( ) # Class: (periciazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23N3OS") AnnotationAssertion( "InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2") AnnotationAssertion( "LUALIOATIOESLM-UHFFFAOYSA-N") AnnotationAssertion( "365.49294") AnnotationAssertion( "365.15618") AnnotationAssertion( "OC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C#N)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:576739") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2622-26-6") AnnotationAssertion( "DrugBank:DB01608") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2107") AnnotationAssertion( "HMDB:HMDB0015546") AnnotationAssertion( "KEGG:D01485") AnnotationAssertion( "LINCS:LSM-24971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10441864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16454538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17606915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5981335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8562516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9591093") AnnotationAssertion( "Patent:FR1212031") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:576739") AnnotationAssertion( "Wikipedia:Periciazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Piperocyanomazine") AnnotationAssertion(Annotation( "ChemIDplus") "Propericiazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "periciazina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "periciazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "periciazinum") AnnotationAssertion( "CHEBI:31981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "periciazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenol red) AnnotationAssertion( "3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney.") AnnotationAssertion( "0") AnnotationAssertion( "C19H14O5S") AnnotationAssertion( "InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H") AnnotationAssertion( "BELBBZDIHDAJOR-UHFFFAOYSA-N") AnnotationAssertion( "354.37600") AnnotationAssertion( "354.05619") AnnotationAssertion( "Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:326470") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143-74-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:143-74-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3439") AnnotationAssertion( "KEGG:C12600") AnnotationAssertion( "KEGG:D01200") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenol red") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,3-bis(p-hydroxyphenyl)-3H-2,1-benzoxathiole 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "PSP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenolsulfonphthalein") AnnotationAssertion(Annotation( "ChEBI") "alpha-hydroxy-alpha,alpha-bis(p-hydroxyphenyl)-o-toluenesulfonic acid gamma-sultone") AnnotationAssertion( "CHEBI:31991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenol red") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pimobendan) AnnotationAssertion( "0") AnnotationAssertion( "C19H18N4O2") AnnotationAssertion( "InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)") AnnotationAssertion( "GLBJJMFZWDBELO-UHFFFAOYSA-N") AnnotationAssertion( "334.37198") AnnotationAssertion( "334.14298") AnnotationAssertion( "COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4207330") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74150-27-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2171") AnnotationAssertion( "KEGG:D01133") AnnotationAssertion( "Patent:DE2837161") AnnotationAssertion( "Patent:US4361563") AnnotationAssertion( "VSDB:1890") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[2-(4-methoxyphenyl)-1H-benzimidazol-5-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Acardi") AnnotationAssertion(Annotation( "ChemIDplus") "dl-Pimobendan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pimobendan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimobendane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimobendanum") AnnotationAssertion( "CHEBI:32003") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pimobendan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Piracetam) AnnotationAssertion( "0") AnnotationAssertion( "C6H10N2O2") AnnotationAssertion( "InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)") AnnotationAssertion( "GMZVRMREEHBGGF-UHFFFAOYSA-N") AnnotationAssertion( "142.156") AnnotationAssertion( "142.07423") AnnotationAssertion( "C1CC(=O)N(C1)CC(=O)N") AnnotationAssertion( "CHEBI:94537") AnnotationAssertion(Annotation( "DrugCentral") "CAS:7491-74-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7491-74-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2197") AnnotationAssertion( "KEGG:D01914") AnnotationAssertion( "LINCS:LSM-5364") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piracetam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-Pyrrolidinoneacetamide") AnnotationAssertion(Annotation( "DrugCentral") "neuracetam") AnnotationAssertion(Annotation( "DrugCentral") "nootropil") AnnotationAssertion(Annotation( "DrugCentral") "pirazetam") AnnotationAssertion( "CHEBI:32010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Piracetam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pirenoxine) AnnotationAssertion( "0") AnnotationAssertion( "C16H8N2O5") AnnotationAssertion( "InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)") AnnotationAssertion( "OKPNYGAWTYOBFZ-UHFFFAOYSA-N") AnnotationAssertion( "308.246") AnnotationAssertion( "308.04332") AnnotationAssertion( "OC1=C2C=3C(OC4=C(N3)C=CC=C4)=CC(C2=NC(=C1)C(O)=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1043-21-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3476") AnnotationAssertion( "KEGG:D01100") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pirenoxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pirfenoxone") AnnotationAssertion(Annotation( "DrugCentral") "pyrphenoxone") AnnotationAssertion( "CHEBI:32013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pirenoxine") SubClassOf( ) # Class: (Piretanide) AnnotationAssertion( "0") AnnotationAssertion( "C17H18N2O5S") AnnotationAssertion( "InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)") AnnotationAssertion( "UJEWTUDSLQGTOA-UHFFFAOYSA-N") AnnotationAssertion( "362.402") AnnotationAssertion( "362.09364") AnnotationAssertion( "C1CCN(C1)C2=C(C(=CC(=C2)C(=O)O)S(=O)(=O)N)OC3=CC=CC=C3") AnnotationAssertion( "CHEBI:93532") AnnotationAssertion(Annotation( "DrugCentral") "CAS:55837-27-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55837-27-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2201") AnnotationAssertion( "KEGG:D01634") AnnotationAssertion( "LINCS:LSM-3959") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piretanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "arelix") AnnotationAssertion(Annotation( "DrugCentral") "diumax") AnnotationAssertion(Annotation( "DrugCentral") "eurelix") AnnotationAssertion( "CHEBI:32015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Piretanide") SubClassOf( ) # Class: (pirfenidone) AnnotationAssertion( "A pyridone that is 2-pyridone substituted at positions 1 and 5 by phenyl and methyl groups respectively. An anti-inflammatory drug used for the treatment of idiopathic pulmonary fibrosis.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11NO") AnnotationAssertion( "InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3") AnnotationAssertion( "ISWRGOKTTBVCFA-UHFFFAOYSA-N") AnnotationAssertion( "185.22180") AnnotationAssertion( "185.08406") AnnotationAssertion( "Cc1ccc(=O)n(c1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1526549") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53179-13-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:53179-13-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4224") AnnotationAssertion( "KEGG:D01583") AnnotationAssertion( "LINCS:LSM-4190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25432946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25459156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25542603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25593606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25596380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25604027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25624597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25639750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25678074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25691376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25726556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25727967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25738437") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1526549") AnnotationAssertion( "Wikipedia:Pirfenidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-1-phenylpyridin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AMR 69") AnnotationAssertion(Annotation( "ChemIDplus") "AMR-69") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Esbriet") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirfenidona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirfenidone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pirfenidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirfenidonum") AnnotationAssertion( "CHEBI:32016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pirfenidone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pitavastatin) AnnotationAssertion( "A dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise.") AnnotationAssertion( "0") AnnotationAssertion( "C25H24FNO4") AnnotationAssertion( "InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1") AnnotationAssertion( "VGYFMXBACGZSIL-MCBHFWOFSA-N") AnnotationAssertion( "421.46080") AnnotationAssertion( "421.16894") AnnotationAssertion( "O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147511-69-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2214") AnnotationAssertion( "HMDB:HMDB0041991") AnnotationAssertion( "KEGG:C13334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21075465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21585411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21884024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22053916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22077103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22133277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22149769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22268518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22345687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22361916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22410289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22472908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22520230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22627182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22679249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22807641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22850760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22884685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22948417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23007012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161429") AnnotationAssertion( "Patent:EP2141155") AnnotationAssertion( "Patent:US2011269962") AnnotationAssertion( "Patent:US2012016129") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7257773") AnnotationAssertion( "Wikipedia:Pitavastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "NK 104") AnnotationAssertion(Annotation( "ChemIDplus") "NK-104") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pitavastatia") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pitavastatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pitavastatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pitavastatinum") AnnotationAssertion( "CHEBI:32020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pitavastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Poloxamer) AnnotationAssertion( "0") AnnotationAssertion( "(C3H6O.C2H4O)n") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2") AnnotationAssertion( "RVGRUAULSDPKGF-UHFFFAOYSA-N") AnnotationAssertion( "102.132") AnnotationAssertion( "102.06808") AnnotationAssertion( "C1C(O1)C.C1CO1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106392-12-5") AnnotationAssertion( "KEGG:D01941") AnnotationAssertion( "VSDB:1787") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Poloxamer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lutrol F (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Poloxamer 188") AnnotationAssertion( "CHEBI:32026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Poloxamer") SubClassOf( ) # Class: (polyoxyl 40 stearate) AnnotationAssertion( "An octadecanoate ester composed of repeating 8-40 ethyleneoxy units. It is an ingredient used in cosmetics and beauty products primarily as a surfactant and emulsifier.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H4O)n.C18H36O2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-99-3") AnnotationAssertion( "FooDB:FDB010109") AnnotationAssertion( "HMDB:HMDB0032477") AnnotationAssertion( "KEGG:D01542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13818713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16455610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18170979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18178069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19041719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19442720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20827822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25839185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26325306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29404955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30312943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31963934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3448797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:42723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5499459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7452463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7452464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8748279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9350735") AnnotationAssertion( "Wikipedia:Polyoxyethylene_stearate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-octadecanoyl-omega-hydroxypoly(oxyethane-1,2-diyl)") AnnotationAssertion(Annotation( "KEGG_DRUG") "polyoxyl 40 stearate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E431") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Myrj 49") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Myrj 52") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Myrj S40") AnnotationAssertion(Annotation( "ChemIDplus") "PEG stearate") AnnotationAssertion(Annotation( "ChemIDplus") "macrogol 40 stearate") AnnotationAssertion(Annotation( "ChemIDplus") "macrogol stearate 2000") AnnotationAssertion(Annotation( "ChemIDplus") "polyethylene glycol monostearate") AnnotationAssertion(Annotation( "ChemIDplus") "polyethylene glycol stearate") AnnotationAssertion(Annotation( "ChEBI") "polyoxyethylene (40) monostearate") AnnotationAssertion(Annotation( "ChEBI") "polyoxyethylene (40) stearate") AnnotationAssertion(Annotation( "ChemIDplus") "polyoxyethylene monostearate") AnnotationAssertion(Annotation( "ChEBI") "polyoxyethylene stearate") AnnotationAssertion(Annotation( "KEGG_DRUG") "polyoxyl 8 stearate") AnnotationAssertion(Annotation( "ChemIDplus") "stearic acid, monoester with polyethylene glycol") AnnotationAssertion( "CHEBI:32027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyoxyl 40 stearate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (poly(vinyl acetate)) AnnotationAssertion( "A polymer composed of repeating acetoxyethylene units.") AnnotationAssertion( "0") AnnotationAssertion( "(C4H6O2)n") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8192148") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8757101") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9003-20-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9003-20-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:9003-20-7") AnnotationAssertion( "KEGG:C12282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "poly(1-acetoxyethylene)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "poly(vinyl acetate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ethenyl acetate homopolymer") AnnotationAssertion(Annotation( "ChEBI") "PVAc") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(vinylacetate)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polyvinyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "Vinyl acetate polymer") AnnotationAssertion( "CHEBI:32028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(vinyl acetate)") SubClassOf( ) # Class: (potassium acetate) AnnotationAssertion( "A potassium salt comprising equal numbers of potassium and acetate ions") AnnotationAssertion( "0") AnnotationAssertion( "C2H3KO2") AnnotationAssertion( "C2H3O2.K") AnnotationAssertion( "InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1") AnnotationAssertion( "SCVFZCLFOSHCOH-UHFFFAOYSA-M") AnnotationAssertion( "98.14230") AnnotationAssertion( "97.97701") AnnotationAssertion( "[K+].CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-08-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-08-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-08-2") AnnotationAssertion( "KEGG:C12554") AnnotationAssertion( "KEGG:D01154") AnnotationAssertion( "Wikipedia:Potassium_Acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AcOK") AnnotationAssertion(Annotation( "ChEBI") "CH3CO2K") AnnotationAssertion(Annotation( "ChEBI") "E261") AnnotationAssertion(Annotation( "ChEBI") "KOAc") AnnotationAssertion(Annotation( "ChEBI") "Kaliumazetat") AnnotationAssertion(Annotation( "ChEBI") "MeCO2K") AnnotationAssertion( "CHEBI:32029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium bromide) AnnotationAssertion( "A metal bromide salt with a K(+) counterion.") AnnotationAssertion( "0") AnnotationAssertion( "Br.K") AnnotationAssertion( "BrK") AnnotationAssertion( "InChI=1S/BrH.K/h1H;/q;+1/p-1") AnnotationAssertion( "IOLCXVTUBQKXJR-UHFFFAOYSA-M") AnnotationAssertion( "119.00230") AnnotationAssertion( "117.88204") AnnotationAssertion( "[K+].[Br-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-02-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7758-02-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7758-02-3") AnnotationAssertion( "KEGG:C13198") AnnotationAssertion( "KEGG:D01731") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium bromide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium bromide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "KBr") AnnotationAssertion(Annotation( "ChEBI") "Kaliumbromid") AnnotationAssertion( "CHEBI:32030") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium bromide") SubClassOf( ) # Class: (Potassium gluconate) AnnotationAssertion( "0") AnnotationAssertion( "C6H11KO7") AnnotationAssertion( "C6H11O7.K") AnnotationAssertion( "InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1") AnnotationAssertion( "HLCFGWHYROZGBI-JJKGCWMISA-M") AnnotationAssertion( "234.246") AnnotationAssertion( "234.01418") AnnotationAssertion( "[O-]C(=O)[C@@H]([C@H]([C@H](O)[C@@H](CO)O)O)O.[K+]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:299-27-4") AnnotationAssertion( "KEGG:D01298") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Potassium gluconate") SubClassOf( ) # Class: (potassium bitartrate) AnnotationAssertion( "An organic potassium salt of L-tartaric acid. It is a by-product of winemaking and occurs naturally in grapes, the major fruit used to produce wine.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5O6.K") AnnotationAssertion( "InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1/t1-,2-;/m1./s1") AnnotationAssertion( "KYKNRZGSIGMXFH-ZVGUSBNCSA-M") AnnotationAssertion( "188.176") AnnotationAssertion( "187.97232") AnnotationAssertion( "[K+].O[C@H]([C@@H](O)C([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43756836") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:868-14-4") AnnotationAssertion( "DrugBank:DB11107") AnnotationAssertion( "FooDB:FDB016908") AnnotationAssertion( "KEGG:D01561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25477685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27374600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28972743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31005706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31835564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32671853") AnnotationAssertion( "Wikipedia:Potassium_bitartrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium bitartrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Faccla") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Faccula") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Faecla") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Faecula") AnnotationAssertion(Annotation( "ChemIDplus") "acid potassium tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "cream of tartar") AnnotationAssertion(Annotation( "ChemIDplus") "monopotassium tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium L-bitartrate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium L-tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium acid tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium hydrogen tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "tartar") AnnotationAssertion(Annotation( "ChemIDplus") "tartar cream") AnnotationAssertion(Annotation( "ChemIDplus") "tartaric acid monopotassium salt") AnnotationAssertion( "CHEBI:32034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium bitartrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium hydroxide) AnnotationAssertion( "0") AnnotationAssertion( "HKO") AnnotationAssertion( "InChI=1S/K.H2O/h;1H2/q+1;/p-1") AnnotationAssertion( "KWYUFKZDYYNOTN-UHFFFAOYSA-M") AnnotationAssertion( "56.10564") AnnotationAssertion( "55.96645") AnnotationAssertion( "[OH-].[K+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1310-58-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1310-58-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1310-58-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100448") AnnotationAssertion( "KEGG:C12568") AnnotationAssertion( "KEGG:D01168") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium hydroxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aetzkali") AnnotationAssertion(Annotation( "IUPAC") "KOH") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Kaliumhydroxid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "caustic potash") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydroxyde de potassium") AnnotationAssertion(Annotation( "ChemIDplus") "potash lye") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "potasse caustique") AnnotationAssertion( "CHEBI:32035") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium hydroxide") SubClassOf( ) # Class: (potassium sulfate) AnnotationAssertion( "0") AnnotationAssertion( "K2O4S") AnnotationAssertion( "O4S.2K") AnnotationAssertion( "InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "OTYBMLCTZGSZBG-UHFFFAOYSA-L") AnnotationAssertion( "174.26020") AnnotationAssertion( "173.87914") AnnotationAssertion( "[K+].[K+].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7778-80-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7778-80-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7778-80-5") AnnotationAssertion( "KEGG:C13192") AnnotationAssertion( "KEGG:D01726") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "K2SO4") AnnotationAssertion(Annotation( "ChEBI") "Kaliumsulfat") AnnotationAssertion(Annotation( "ChemIDplus") "dipotassium sulfate") AnnotationAssertion(Annotation( "ChEBI") "potassium sulphate") AnnotationAssertion( "CHEBI:32036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium sulfate") SubClassOf( ) SubClassOf( ) # Class: (buclizine) AnnotationAssertion( "An N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C28H33ClN2") AnnotationAssertion( "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3") AnnotationAssertion( "MOYGZHXDRJNJEP-UHFFFAOYSA-N") AnnotationAssertion( "433.02780") AnnotationAssertion( "432.23323") AnnotationAssertion( "CC(C)(C)c1ccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:349567") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82-95-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82-95-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:82-95-1") AnnotationAssertion( "DrugBank:DB00354") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:416") AnnotationAssertion( "HMDB:HMDB0014498") AnnotationAssertion( "KEGG:C07777") AnnotationAssertion( "KEGG:D07547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13620483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14428806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22469258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4387177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5304814") AnnotationAssertion( "Patent:GB1311286") AnnotationAssertion( "Patent:US2709169") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:349567") AnnotationAssertion( "Wikipedia:Buclizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Buclizine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-tert-Butylbenzyl)-4-(4-chloro-alpha-phenylbenzyl)piperazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buclizina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "buclizine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buclizine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buclizinum") AnnotationAssertion( "CHEBI:3205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buclizine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proglumide) AnnotationAssertion( "A racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O4") AnnotationAssertion( "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)") AnnotationAssertion( "DGMKFQYCZXERLX-UHFFFAOYSA-N") AnnotationAssertion( "334.41000") AnnotationAssertion( "334.18926") AnnotationAssertion( "CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4151696") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6620-60-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:6620-60-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2281") AnnotationAssertion( "KEGG:D01818") AnnotationAssertion( "LINCS:LSM-4439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23247127") AnnotationAssertion( "Patent:WO2005011665") AnnotationAssertion( "Patent:WO2005041963") AnnotationAssertion( "Patent:WO2005044248") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4151696") AnnotationAssertion( "Wikipedia:Proglumide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N(2)-benzoyl-N,N-dipropyl-alpha-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-4-benzamido-N,N-dipropylglutaramic acid") AnnotationAssertion(Annotation( "ChEBI") "(+-)-proglumide") AnnotationAssertion(Annotation( "ChEBI") "(RS)-proglumide") AnnotationAssertion(Annotation( "ChEBI") "DL-proglumide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proglumida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "proglumide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "proglumide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proglumidum") AnnotationAssertion(Annotation( "ChEBI") "racemic proglumide") AnnotationAssertion( "CHEBI:32058") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proglumide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Propentofylline) AnnotationAssertion( "0") AnnotationAssertion( "C15H22N4O3") AnnotationAssertion( "InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3") AnnotationAssertion( "RBQOQRRFDPXAGN-UHFFFAOYSA-N") AnnotationAssertion( "306.361") AnnotationAssertion( "306.16919") AnnotationAssertion( "CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C") AnnotationAssertion( "CHEBI:93037") AnnotationAssertion(Annotation( "DrugCentral") "CAS:55242-55-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55242-55-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2296") AnnotationAssertion( "KEGG:D01630") AnnotationAssertion( "LINCS:LSM-3315") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propentofylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "propentophylline") AnnotationAssertion( "CHEBI:32061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propentofylline") SubClassOf( ) # Class: (propylparaben) AnnotationAssertion( "The benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12O3") AnnotationAssertion( "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3") AnnotationAssertion( "QELSKZZBTMNZEB-UHFFFAOYSA-N") AnnotationAssertion( "180.20050") AnnotationAssertion( "180.07864") AnnotationAssertion( "CCCOC(=O)c1ccc(O)cc1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:94-13-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2307") AnnotationAssertion( "HMDB:HMDB0032574") AnnotationAssertion( "KEGG:D01422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21492176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21549034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21608130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21645663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21705745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21886901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22165009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22220814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22237600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22249112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22305363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22337803") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1103245") AnnotationAssertion( "Wikipedia:Propylparaben") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propyl 4-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxybenzoic acid propyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxybenzoic acid, propyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Propyl p-hydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "Propyl parahydroxybenzoate") AnnotationAssertion(Annotation( "ChEBI") "n-Propyl 4-hydroxybenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "n-Propyl p-hydroxybenzoate") AnnotationAssertion(Annotation( "ChEBI") "n-propyl paraben") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxybenzoic acid propyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxybenzoic propyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxypropyl benzoate") AnnotationAssertion(Annotation( "ChemIDplus") "p-Oxybenzoesaeurepropylester") AnnotationAssertion(Annotation( "ChEBI") "propyl paraben") AnnotationAssertion( "CHEBI:32063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propylparaben") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Propyliodone) AnnotationAssertion( "0") AnnotationAssertion( "C10H11I2NO3") AnnotationAssertion( "InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3") AnnotationAssertion( "ROSXARVHJNYYDO-UHFFFAOYSA-N") AnnotationAssertion( "447.009") AnnotationAssertion( "446.88283") AnnotationAssertion( "C(C(OCCC)=O)N1C=C(I)C(C(=C1)I)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:587-61-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2306") AnnotationAssertion( "KEGG:D01755") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propyliodone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dionosil") AnnotationAssertion(Annotation( "DrugCentral") "propiodone") AnnotationAssertion(Annotation( "DrugCentral") "propyliodon") AnnotationAssertion( "CHEBI:32064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propyliodone") SubClassOf( ) # Class: (Proscillaridin) AnnotationAssertion( "0") AnnotationAssertion( "C30H42O8") AnnotationAssertion( "InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1") AnnotationAssertion( "MYEJFUXQJGHEQK-ALRJYLEOSA-N") AnnotationAssertion( "530.651") AnnotationAssertion( "530.28797") AnnotationAssertion( "C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:466-06-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2313") AnnotationAssertion( "KEGG:D01379") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Proscillaridin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "caradrin") AnnotationAssertion(Annotation( "DrugCentral") "cardiovite") AnnotationAssertion(Annotation( "DrugCentral") "desglucotransvaaline") AnnotationAssertion(Annotation( "DrugCentral") "procardin") AnnotationAssertion(Annotation( "DrugCentral") "proscillaridin A") AnnotationAssertion(Annotation( "DrugCentral") "scillacrist") AnnotationAssertion( "CHEBI:32065") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Proscillaridin") SubClassOf( ) # Class: (Prothionamide) AnnotationAssertion( "0") AnnotationAssertion( "C9H12N2S") AnnotationAssertion( "InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)") AnnotationAssertion( "VRDIULHPQTYCLN-UHFFFAOYSA-N") AnnotationAssertion( "180.271") AnnotationAssertion( "180.07212") AnnotationAssertion( "CCCC1=NC=CC(=C1)C(=S)N") AnnotationAssertion( "CHEBI:93717") AnnotationAssertion(Annotation( "DrugCentral") "CAS:14222-60-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14222-60-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2314") AnnotationAssertion( "KEGG:D01195") AnnotationAssertion( "LINCS:LSM-4210") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prothionamide") AnnotationAssertion(Annotation( "DrugCentral") "prothionamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-Propylisonicotinylthioamide") AnnotationAssertion(Annotation( "DrugCentral") "2-Propylthioisonicotinamide") AnnotationAssertion(Annotation( "DrugCentral") "protionamid") AnnotationAssertion( "CHEBI:32066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Prothionamide") SubClassOf( ) # Class: (budesonide) AnnotationAssertion( "A glucocorticoid steroid having a highly oxygenated pregna-1,4-diene structure. It is used mainly in the treatment of asthma and non-infectious rhinitis and for treatment and prevention of nasal polyposis.") AnnotationAssertion( "0") AnnotationAssertion( "C25H34O6") AnnotationAssertion( "InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1") AnnotationAssertion( "VOVIALXJUBGFJZ-KWVAZRHASA-N") AnnotationAssertion( "430.53386") AnnotationAssertion( "430.23554") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@H]2OC(CCC)O[C@@]12C(=O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51333-22-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:51333-22-3") AnnotationAssertion( "DrugBank:DB01222") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:419") AnnotationAssertion( "KEGG:D00246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion( "Patent:DE2323215") AnnotationAssertion( "Patent:US3929768") AnnotationAssertion( "Wikipedia:Budesonide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,21-dihydroxy-16alpha,17alpha-(butane-1,1-diyldioxy)pregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(11beta,16alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "budesonide") AnnotationAssertion( "CHEBI:3207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "budesonide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Proxyphylline) AnnotationAssertion( "0") AnnotationAssertion( "C10H14N4O3") AnnotationAssertion( "InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3") AnnotationAssertion( "KYHQZNGJUGFTGR-UHFFFAOYSA-N") AnnotationAssertion( "238.244") AnnotationAssertion( "238.10659") AnnotationAssertion( "CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O") AnnotationAssertion( "CHEBI:93836") AnnotationAssertion(Annotation( "DrugCentral") "CAS:603-00-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:603-00-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2323") AnnotationAssertion( "KEGG:D01771") AnnotationAssertion( "LINCS:LSM-4382") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Proxyphylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "beta-Hydroxypropyltheophylline") AnnotationAssertion(Annotation( "DrugCentral") "hydroxypropyltheophylline") AnnotationAssertion(Annotation( "DrugCentral") "monophylline") AnnotationAssertion(Annotation( "DrugCentral") "oxypropyltheophylline") AnnotationAssertion(Annotation( "DrugCentral") "proxiphylline") AnnotationAssertion(Annotation( "DrugCentral") "purophyllin") AnnotationAssertion( "CHEBI:32070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Proxyphylline") SubClassOf( ) # Class: (zinc pyrithione) AnnotationAssertion( "0") AnnotationAssertion( "C10H8N2O2S2Zn") AnnotationAssertion( "InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2") AnnotationAssertion( "OTPSWLRZXRHDNX-UHFFFAOYSA-L") AnnotationAssertion( "317.70480") AnnotationAssertion( "315.93186") AnnotationAssertion( "S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13463-41-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13463-41-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:470197") AnnotationAssertion( "KEGG:C13427") AnnotationAssertion( "KEGG:D01938") AnnotationAssertion( "Wikipedia:Pyrithione_Zinc") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zinc pyrithione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(T-4)-bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc") AnnotationAssertion(Annotation( "ChEBI") "Pyrithion-Zink") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrithione zinc") AnnotationAssertion(Annotation( "ChemIDplus") "bis(1-hydroxy-2(1H)-pyridinethionato)zinc") AnnotationAssertion(Annotation( "ChemIDplus") "bis(2-pyridinethiol-1-oxide)zinc") AnnotationAssertion(Annotation( "ChemIDplus") "bis(2-pyridylthio)zinc 1,1'-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "zinc pyridinethione") AnnotationAssertion( "CHEBI:32076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc pyrithione") SubClassOf( ) # Class: (saccharin) AnnotationAssertion( "A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5NO3S") AnnotationAssertion( "InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)") AnnotationAssertion( "CVHZOJJKTDOEJC-UHFFFAOYSA-N") AnnotationAssertion( "183.18500") AnnotationAssertion( "182.99901") AnnotationAssertion( "O=C1NS(=O)(=O)c2ccccc12") AnnotationAssertion( "CHEBI:49717") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6888") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81-07-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:81-07-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:81-07-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4203") AnnotationAssertion( "HMDB:HMDB0029723") AnnotationAssertion( "KEGG:D01085") AnnotationAssertion( "MetaCyc:CPD-5581") AnnotationAssertion( "PDBeChem:LSA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24456165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24549104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24739358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24780866") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6888") AnnotationAssertion( "Wikipedia:Saccharin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-benzisothiazol-3(2H)-one 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Saccharin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-Benzisothiazolin-3-one 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dihydro-2-ketobenzisosulfonazole") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dihydro-2-ketobenzisosulphonazole") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dihydro-3-oxobenzisosulfonazole") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dihydro-3-oxobenzisosulphonazole") AnnotationAssertion(Annotation( "ChemIDplus") "3-Hydroxybenzisothiazole-S,S-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "Anhydro-o-sulfaminebenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Benzo-2-sulphimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoic acid sulfimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoic sulfimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoic sulphimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzosulfimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzosulphimide") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylsulfonic Imide") AnnotationAssertion(Annotation( "ChemIDplus") "Saccharimide") AnnotationAssertion(Annotation( "ChemIDplus") "Saccharine") AnnotationAssertion(Annotation( "ChemIDplus") "o-Benzoic sulfimide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Benzosulfimide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Sulfobenzimide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Sulfobenzoic acid imide") AnnotationAssertion( "CHEBI:32111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saccharin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylamide) AnnotationAssertion( "The simplest member of the class of salicylamides derived from salicylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO2") AnnotationAssertion( "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)") AnnotationAssertion( "SKZKKFZAGNVIMN-UHFFFAOYSA-N") AnnotationAssertion( "137.13600") AnnotationAssertion( "137.04768") AnnotationAssertion( "NC(=O)c1ccccc1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:742439") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65-45-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:65-45-2") AnnotationAssertion( "DrugBank:DB08797") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2415") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142521") AnnotationAssertion( "KEGG:D01811") AnnotationAssertion( "PDBeChem:OHB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14729655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22530891") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:742439") AnnotationAssertion( "Wikipedia:Salicylamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Carbamoylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Carboxamidophenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxybenzamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "OHB") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Salicylic Acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Hydroxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "salicilamida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "salicylamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "salicylamidum") AnnotationAssertion( "CHEBI:32114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bumetanide) AnnotationAssertion( "A member of the class of benzoic acids that is 4-phenoxybenzoic acid in which the hydrogens ortho to the phenoxy group are substituted by butylamino and sulfamoyl groups. Bumetanide is a diuretic, and is used for treatment of oedema associated with congestive heart failure, hepatic and renal disease.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2O5S") AnnotationAssertion( "InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)") AnnotationAssertion( "MAEIEVLCKWDQJH-UHFFFAOYSA-N") AnnotationAssertion( "364.41600") AnnotationAssertion( "364.10929") AnnotationAssertion( "CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O") AnnotationAssertion( "CHEBI:239281") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2185351") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28395-03-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:28395-03-1") AnnotationAssertion( "DrugBank:DB00887") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:427") AnnotationAssertion( "HMDB:HMDB0015024") AnnotationAssertion( "KEGG:D00247") AnnotationAssertion( "LINCS:LSM-2848") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18374572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19454284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3989818") AnnotationAssertion( "Patent:DE1964503") AnnotationAssertion( "Patent:DE1964504") AnnotationAssertion( "Patent:US3806534") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2185351") AnnotationAssertion( "Wikipedia:Bumetanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid") AnnotationAssertion(Annotation( "DrugBank") "3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid") AnnotationAssertion(Annotation( "ChEMBL") "3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid") AnnotationAssertion(Annotation( "ChEMBL") "3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bumetanida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bumetanide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bumetanidum") AnnotationAssertion( "CHEBI:3213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bumetanide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silver(1+) nitrate) AnnotationAssertion( "0") AnnotationAssertion( "AgNO3") AnnotationAssertion( "InChI=1S/Ag.NO3/c;2-1(3)4/q+1;-1") AnnotationAssertion( "SQGYOTSLMSWVJD-UHFFFAOYSA-N") AnnotationAssertion( "169.87314") AnnotationAssertion( "168.89291") AnnotationAssertion( "[Ag+].[O-]N(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7761-88-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:23909") AnnotationAssertion( "KEGG:D01730") AnnotationAssertion( "Wikipedia:Silver_nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silver mononitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silver(1+) nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silver(I) nitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "AgNO3") AnnotationAssertion(Annotation( "ChemIDplus") "nitric acid silver(I) salt") AnnotationAssertion(Annotation( "ChemIDplus") "silver nitrate") AnnotationAssertion( "CHEBI:32130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silver(1+) nitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium acetate trihydrate) AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2.Na.3H2O") AnnotationAssertion( "C2H9NaO5") AnnotationAssertion( "InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1") AnnotationAssertion( "AYRVGWHSXIMRAB-UHFFFAOYSA-M") AnnotationAssertion( "136.07963") AnnotationAssertion( "136.03477") AnnotationAssertion( "[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6131-90-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6131-90-4") AnnotationAssertion( "KEGG:D01779") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium acetate trihydrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium acetate--water (1/3)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium acetate trihydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium hydrogencarbonate) AnnotationAssertion( "0") AnnotationAssertion( "CHNaO3") AnnotationAssertion( "CHO3.Na") AnnotationAssertion( "InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1") AnnotationAssertion( "UIIMBOGNXHQVGW-UHFFFAOYSA-M") AnnotationAssertion( "84.00660") AnnotationAssertion( "83.98234") AnnotationAssertion( "[Na+].OC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-55-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:144-55-8") AnnotationAssertion( "DrugBank:DB01390") AnnotationAssertion( "KEGG:C12603") AnnotationAssertion( "KEGG:D01203") AnnotationAssertion( "PPDB:2873") AnnotationAssertion( "Wikipedia:Sodium_Bicarbonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium hydrogencarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydrogencarbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E 500") AnnotationAssertion(Annotation( "ChEBI") "E-500") AnnotationAssertion(Annotation( "ChEBI") "E500") AnnotationAssertion(Annotation( "IUPAC") "NaHCO3") AnnotationAssertion(Annotation( "ChemIDplus") "Natriumhydrogenkarbonat") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium bicarbonate") AnnotationAssertion(Annotation( "ChemIDplus") "baking soda") AnnotationAssertion(Annotation( "ChemIDplus") "bicarbonate of soda") AnnotationAssertion(Annotation( "ChemIDplus") "carbonic acid monosodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "sodium acid carbonate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium hydrogen carbonate") AnnotationAssertion( "CHEBI:32139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hydrogencarbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium hydroxide) AnnotationAssertion( "0") AnnotationAssertion( "HNaO") AnnotationAssertion( "InChI=1S/Na.H2O/h;1H2/q+1;/p-1") AnnotationAssertion( "HEMHJVSKTPXQMS-UHFFFAOYSA-M") AnnotationAssertion( "39.99711") AnnotationAssertion( "39.99251") AnnotationAssertion( "[OH-].[Na+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1310-73-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1310-73-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1310-73-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:68430") AnnotationAssertion( "KEGG:C12569") AnnotationAssertion( "KEGG:D01169") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hydroxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aetznatron") AnnotationAssertion(Annotation( "IUPAC") "NaOH") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Natriumhydroxid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "caustic soda") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydroxyde de sodium") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "soda lye") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sodium hydrate") AnnotationAssertion(Annotation( "ChEBI") "soude caustique") AnnotationAssertion( "CHEBI:32145") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hydroxide") SubClassOf( ) # Class: (sodium hypochlorite) AnnotationAssertion( "An inorganic sodium salt in which hypochlorite is the counterion. It is used as a bleaching and disinfecting agent and is commonly found in household bleach.") AnnotationAssertion( "0") AnnotationAssertion( "ClNaO") AnnotationAssertion( "InChI=1S/ClO.Na/c1-2;/q-1;+1") AnnotationAssertion( "SUKJFIGYRHOWBL-UHFFFAOYSA-N") AnnotationAssertion( "74.44200") AnnotationAssertion( "73.95354") AnnotationAssertion( "[Na+].[O-]Cl") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606841968") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-52-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7681-52-9") AnnotationAssertion( "DrugBank:DBSALT001517") AnnotationAssertion( "FooDB:FDB015395") AnnotationAssertion( "KEGG:D01711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19707590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23011474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23355285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23701220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23710836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23892500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24308707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24331991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24417739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24554854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24554863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24701613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24717113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24784510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24862721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30689457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32336370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32414067") AnnotationAssertion( "PPDB:1493") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11342986") AnnotationAssertion( "Wikipedia:Sodium_hypochlorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium hypochlorite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hypochlorite sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Hypochlorous acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "NaClO") AnnotationAssertion(Annotation( "ChemIDplus") "NaOCl") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium oxychloride") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Texant") AnnotationAssertion( "CHEBI:32146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium hypochlorite") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium sulfate) AnnotationAssertion( "0") AnnotationAssertion( "Na2O4S") AnnotationAssertion( "O4S.2Na") AnnotationAssertion( "InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "PMZURENOXWZQFD-UHFFFAOYSA-L") AnnotationAssertion( "142.04314") AnnotationAssertion( "141.93127") AnnotationAssertion( "[Na+].[Na+].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7757-82-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7757-82-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7757-82-6") AnnotationAssertion( "KEGG:C13199") AnnotationAssertion( "KEGG:D01732") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Na2SO4") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Natriumsulfat") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "disodium sulfate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "disodium sulphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "salt cake") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sodium sulfate, anhydrous") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sodium sulphate") AnnotationAssertion( "CHEBI:32149") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium sulfate") SubClassOf( ) # Class: (bupivacaine) AnnotationAssertion( "A racemate composed of equimolar amounts of dextrobupivacaine and levobupivacaine. Used (in the form of its hydrochloride hydrate) as a local anaesthetic.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O") AnnotationAssertion( "288.428") AnnotationAssertion( "288.22016") AnnotationAssertion( "CHEBI:250882") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2180-92-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2180-92-9") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38396-39-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38396-39-3") AnnotationAssertion( "DrugBank:DB00297") AnnotationAssertion( "HMDB:HMDB0014442") AnnotationAssertion( "KEGG:C07529") AnnotationAssertion( "KEGG:D07552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10211016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10499757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11018648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11020763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11412729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11529341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11759364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11778087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11801199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11812691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14980918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15321223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16037174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16418020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17134470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18299091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18420860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18451389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18940244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19468619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19800297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20164497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23446090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23807278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23925646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23978626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24117122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24117225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24200700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24317184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24393760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24398818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24445889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24450503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24476569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24513957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24532522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24535791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8368547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8489063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9209608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion( "Patent:US2955111") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:280794") AnnotationAssertion( "Wikipedia:Bupivacaine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bupivacaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "(+-)-bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "(RS)-bupivacaine") AnnotationAssertion(Annotation( "ChemIDplus") "1-Butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Carbostesin") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Bupivacaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bupivacaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bupivacaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bupivacainum") AnnotationAssertion(Annotation( "ChemIDplus") "dl-1-Butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChEBI") "racemic bupivacaine") AnnotationAssertion( "CHEBI:3215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bupivacaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium thiosulfate pentahydrate) AnnotationAssertion( "A hydrate consisting of sodium thiosulfate with 5 mol eq. of water.") AnnotationAssertion( "0") AnnotationAssertion( "2Na.O3S2.5H2O") AnnotationAssertion( "H10Na2O8S2") AnnotationAssertion( "O3S2.2Na.5H2O") AnnotationAssertion( "InChI=1S/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2") AnnotationAssertion( "PODWXQQNRWNDGD-UHFFFAOYSA-L") AnnotationAssertion( "248.18614") AnnotationAssertion( "247.96125") AnnotationAssertion( "[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([S-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10102-17-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10102-17-7") AnnotationAssertion( "KEGG:C12488") AnnotationAssertion( "KEGG:D01091") AnnotationAssertion( "Wikipedia:Sodium_thiosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium sulfurothioate--water (1/5)") AnnotationAssertion(Annotation( "ChemIDplus") "sodium thiosulfate pentahydrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Na2S2O3.5H2O") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "PEDMARK") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium thiosulfate") AnnotationAssertion(Annotation( "ChemIDplus") "disodium thiosulfate pentahydrate") AnnotationAssertion(Annotation( "ChEBI") "sodium sulfurothioate hydrate (2:1:5)") AnnotationAssertion(Annotation( "ChemIDplus") "thiosulfuric acid, disodium salt, pentahydrate") AnnotationAssertion( "CHEBI:32150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium thiosulfate pentahydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecan-1-ol) AnnotationAssertion( "A long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C18H38O") AnnotationAssertion( "InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3") AnnotationAssertion( "GLDOVTGHNKAZLK-UHFFFAOYSA-N") AnnotationAssertion( "270.494") AnnotationAssertion( "270.29227") AnnotationAssertion( "C(CCCCCCCCC)CCCCCCCCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1362907") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-92-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-92-5") AnnotationAssertion( "HMDB:HMDB0002350") AnnotationAssertion( "KEGG:D01924") AnnotationAssertion( "KNApSAcK:C00029422") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000085") AnnotationAssertion( "MetaCyc:CPD-7873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10884288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11722503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1583866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21137365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2241202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23173706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2666627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26673629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8373640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1362907") AnnotationAssertion( "Wikipedia:Stearyl_alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecan-1-ol") AnnotationAssertion(Annotation( "UniProt") "octadecan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxyoctadecane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-octadecanol") AnnotationAssertion(Annotation( "ChEBI") "Stearylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-1-octadecanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octadecanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octadecyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "octadecanol") AnnotationAssertion(Annotation( "ChemIDplus") "stearyl alcohol") AnnotationAssertion( "CHEBI:32154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sucralose) AnnotationAssertion( "A disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C12H19Cl3O8") AnnotationAssertion( "InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1") AnnotationAssertion( "BAQAVOSOZGMPRM-QBMZZYIRSA-N") AnnotationAssertion( "397.63300") AnnotationAssertion( "396.01455") AnnotationAssertion( "OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56038-13-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56038-13-2") AnnotationAssertion( "HMDB:HMDB0031554") AnnotationAssertion( "KEGG:C12285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24687789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25236212") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3654410") AnnotationAssertion( "Wikipedia:Sucralose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Trichlorosucrose") AnnotationAssertion( "CHEBI:32159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sucralose") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (buprenorphine) AnnotationAssertion( "A morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain.") AnnotationAssertion( "0") AnnotationAssertion( "C29H41NO4") AnnotationAssertion( "InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1") AnnotationAssertion( "RMRJXGBAOAMLHD-IHFGGWKQSA-N") AnnotationAssertion( "467.64010") AnnotationAssertion( "467.30356") AnnotationAssertion( "[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2N(CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C") AnnotationAssertion( "CHEBI:143179") AnnotationAssertion( "CHEBI:166254") AnnotationAssertion( "CHEBI:453763") AnnotationAssertion( "CHEBI:489640") AnnotationAssertion( "CHEBI:656608") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6182863") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52485-79-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52485-79-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52485-79-7") AnnotationAssertion( "Chemspider:559124") AnnotationAssertion( "DrugBank:DB00921") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:434") AnnotationAssertion( "HMDB:HMDB0015057") AnnotationAssertion( "KEGG:C08007") AnnotationAssertion( "KEGG:D07132") AnnotationAssertion( "MetaCyc:CPD-22086") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7711199") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10649968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11303059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15181649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15781180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16642964") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16650985") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17887741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18997874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19402772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32925232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33378137") AnnotationAssertion( "Patent:GB1136214") AnnotationAssertion( "Patent:US3433791") AnnotationAssertion( "VSDB:1789") AnnotationAssertion( "Wikipedia:Buprenorphine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5alpha,6beta,14beta,18R)-17-(cyclopropylmethyl)-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Buprenorphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-buprenorphine") AnnotationAssertion(Annotation( "ChemIDplus") "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol") AnnotationAssertion(Annotation( "ChEMBL") "2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol") AnnotationAssertion(Annotation( "ChemIDplus") "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "buprenorfina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "buprenorphine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "buprenorphinum") AnnotationAssertion( "CHEBI:3216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buprenorphine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfadimethoxine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N4O4S") AnnotationAssertion( "InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)") AnnotationAssertion( "ZZORFUFYDOWNEF-UHFFFAOYSA-N") AnnotationAssertion( "310.33012") AnnotationAssertion( "310.07358") AnnotationAssertion( "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:306856") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122-11-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:122-11-2") AnnotationAssertion( "DrugBank:DB06150") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2501") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:677830") AnnotationAssertion( "HMDB:HMDB0015621") AnnotationAssertion( "KEGG:D01142") AnnotationAssertion( "LINCS:LSM-5790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12038137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13831481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13840927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14435331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14437387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16001847") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16390193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18574183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19927815") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:306856") AnnotationAssertion( "VSDB:1833") AnnotationAssertion( "Wikipedia:Sulfadimethoxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sulfadimethoxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-dimethoxy-6-sulfanilamido-1,3-diazine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dimethoxy-4-sulfanilamidopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "6-sulfanilamido-2,4-dimethoxypyrimidine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Abcid (TN)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Agribon (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfadimethoxydiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphadimethoxine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadimethoxinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadimetoxina") AnnotationAssertion( "CHEBI:32161") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfadimethoxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamethopyrazine) AnnotationAssertion( "0") AnnotationAssertion( "C11H12N4O3S") AnnotationAssertion( "InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)") AnnotationAssertion( "KXRZBTAEDBELFD-UHFFFAOYSA-N") AnnotationAssertion( "280.304") AnnotationAssertion( "280.06301") AnnotationAssertion( "COc1nccnc1NS(=O)(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:152-47-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2517") AnnotationAssertion( "HMDB:HMDB0014802") AnnotationAssertion( "KEGG:C12616") AnnotationAssertion( "KEGG:D01216") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamethopyrazine") AnnotationAssertion(Annotation( "DrugCentral") "sulfamethopyrazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfalene") AnnotationAssertion(Annotation( "DrugCentral") "sulfamethoxypyrazine") AnnotationAssertion(Annotation( "DrugCentral") "sulfametopyrazine") AnnotationAssertion(Annotation( "DrugCentral") "sulfapyrazinemethoxine") AnnotationAssertion(Annotation( "DrugCentral") "sulfapyrazinemethoxyine") AnnotationAssertion(Annotation( "DrugCentral") "sulfapyrazinemethoxyne") AnnotationAssertion(Annotation( "DrugCentral") "sulphamethopyrazine") AnnotationAssertion( "CHEBI:32162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamethopyrazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (sulfisomidine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N4O2S") AnnotationAssertion( "InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)") AnnotationAssertion( "YZMCKZRAOLZXAZ-UHFFFAOYSA-N") AnnotationAssertion( "278.33000") AnnotationAssertion( "278.08375") AnnotationAssertion( "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:261305") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:515-64-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:515-64-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:515-64-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2526") AnnotationAssertion( "KEGG:D01526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13316533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24727175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:621636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6483571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7051761") AnnotationAssertion( "Patent:FR886009") AnnotationAssertion( "Patent:US2351333") AnnotationAssertion( "Patent:US2386852") AnnotationAssertion( "Patent:US2429184") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfisomidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Dimethyl-6-sulfanilamidopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-Dimethyl-4-sulfanilamidopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Sulfa-2,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Sulfanilamido-2,6-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "6-Sulfanilamido-2,4-dimethylpyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sulfaisodimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Sulfasomidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphasomidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "solfisomidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfaisodimidinum") AnnotationAssertion( "CHEBI:32166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfisomidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulpiride) AnnotationAssertion( "A member of the class of benzamides obtained from formal condensation between the carboxy group of 2-methoxy-5-sulfamoylbenzoic acid and the primary amino group of (1-ethylpyrrolidin-2-yl)methylamine.") AnnotationAssertion( "0") AnnotationAssertion( "C15H23N3O4S") AnnotationAssertion( "InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)") AnnotationAssertion( "BGRJTUBHPOOWDU-UHFFFAOYSA-N") AnnotationAssertion( "341.42600") AnnotationAssertion( "341.14093") AnnotationAssertion( "CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15676-16-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:15676-16-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15676-16-1") AnnotationAssertion( "DrugBank:DB00391") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2537") AnnotationAssertion( "KEGG:D01226") AnnotationAssertion( "LINCS:LSM-5080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16327907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16924461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17912501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17942035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18757738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18985321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19370694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19546258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19672580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19864199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19941957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20061345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20091661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20177884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20304506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20305607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20538381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20599913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20875676") AnnotationAssertion( "Patent:DE2903891") AnnotationAssertion( "Patent:US3342826") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:494008") AnnotationAssertion( "Wikipedia:Sulpiride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-sulfamoylbenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+-)-sulpiride") AnnotationAssertion(Annotation( "ChemIDplus") "5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide") AnnotationAssertion(Annotation( "DrugBank") "Sulpirid") AnnotationAssertion(Annotation( "DrugBank") "Sulpyrid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sulpirida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulpiride") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sulpiridum") AnnotationAssertion( "CHEBI:32168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulpiride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sultiame) AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O4S2") AnnotationAssertion( "InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)") AnnotationAssertion( "HMHVCUVYZFYAJI-UHFFFAOYSA-N") AnnotationAssertion( "290.362") AnnotationAssertion( "C1(N2CCCCS2(=O)=O)=CC=C(C=C1)S(N)(=O)=O") AnnotationAssertion( "CHEBI:49787") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:61-56-3") AnnotationAssertion( "Chemspider:5163") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2540") AnnotationAssertion( "KEGG:D01787") AnnotationAssertion( "PDBeChem:OSP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(1,1-dioxo-1lambda(6),2-thiazinan-2-yl)benzene-1-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "4-(1,1-dioxido-1,2-thiazinan-2-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "PDBeChem") "SULTHIAME") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulthiame") AnnotationAssertion(Annotation( "DrugCentral") "sulphenyltame") AnnotationAssertion(Annotation( "DrugCentral") "sulphenytame") AnnotationAssertion(Annotation( "DrugCentral") "sulphthiame") AnnotationAssertion(Annotation( "DrugCentral") "sulthiam") AnnotationAssertion(Annotation( "DrugCentral") "sulthiamine") AnnotationAssertion(Annotation( "DrugCentral") "sultiam") AnnotationAssertion(Annotation( "DrugCentral") "trolone") AnnotationAssertion( "CHEBI:32171") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sultiame") SubClassOf( ) # Class: (tacalcitol) AnnotationAssertion( "A hydroxy seco-steroid that is calciol which carries hydroxy groups at positions 1S and 24R. It is a vitamin D3 analog which is used for the treatment of psoriasis vulgaris in adults, especially on the scalp.") AnnotationAssertion( "0") AnnotationAssertion( "C27H44O3") AnnotationAssertion( "InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1") AnnotationAssertion( "BJYLYJCXYAMOFT-RSFVBTMBSA-N") AnnotationAssertion( "416.646") AnnotationAssertion( "416.32905") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])\\C(CCC[C@]12C)=C\\C=C1\\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57333-96-7") AnnotationAssertion( "Chemspider:4446823") AnnotationAssertion( "DrugBank:DB13689") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4727") AnnotationAssertion( "KEGG:C12919") AnnotationAssertion( "KEGG:D08554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15187340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15465107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15781040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17220548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20807354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21934605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22011021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24003293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24707254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24919507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26511971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27052200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27552149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28074522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28602032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29188283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29575677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29624812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30503385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30772447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30923017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31299390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32257539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32389738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32447791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8931867") AnnotationAssertion( "Wikipedia:Tacalcitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-1,3,24-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1alpha,24R)-1,24-dihydroxyvitamin D3") AnnotationAssertion(Annotation( "ChemIDplus") "1-alpha,24(R)-dihydroxyvitamin D3") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Bonalfa") AnnotationAssertion(Annotation( "ChemIDplus") "PRI 2191") AnnotationAssertion(Annotation( "ChEBI") "PRI-2191") AnnotationAssertion(Annotation( "ChemIDplus") "TV 02") AnnotationAssertion(Annotation( "ChemIDplus") "TV-02") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tacalcitol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tacalcitolum") AnnotationAssertion( "CHEBI:32176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tacalcitol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Talc) AnnotationAssertion( "0") AnnotationAssertion( "3Mg.4O3Si") AnnotationAssertion( "377.250") AnnotationAssertion( "375.80181") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14807-96-6") AnnotationAssertion( "KEGG:C12281") AnnotationAssertion( "KEGG:C19292") AnnotationAssertion( "KEGG:D01084") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Talc") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Talc") SubClassOf( ) # Class: (tazarotene) AnnotationAssertion( "The ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of psoriasis, acne, and sun-damaged skin.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21NO2S") AnnotationAssertion( "InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3") AnnotationAssertion( "OGQICQVSFDPSEI-UHFFFAOYSA-N") AnnotationAssertion( "351.46200") AnnotationAssertion( "351.12930") AnnotationAssertion( "CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8159145") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118292-40-3") AnnotationAssertion( "DrugBank:DB00799") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2571") AnnotationAssertion( "HMDB:HMDB0014937") AnnotationAssertion( "KEGG:C12531") AnnotationAssertion( "KEGG:D01132") AnnotationAssertion( "Patent:EP284288") AnnotationAssertion( "Patent:US5089509") AnnotationAssertion( "Wikipedia:Tazarotene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 6-[(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)ethynyl]nicotinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Avage") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tazorac") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zorac") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tazarotene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tazarotene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tazaroteno") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tazarotenum") AnnotationAssertion( "CHEBI:32184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tazarotene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tegafur) AnnotationAssertion( "0") AnnotationAssertion( "C8H9FN2O3") AnnotationAssertion( "InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)") AnnotationAssertion( "WFWLQNSHRPWKFK-UHFFFAOYSA-N") AnnotationAssertion( "200.167") AnnotationAssertion( "200.05972") AnnotationAssertion( "Fc1cn(C2CCCO2)c(=O)[nH]c1=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17902-23-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4398") AnnotationAssertion( "KEGG:C12673") AnnotationAssertion( "KEGG:D01244") AnnotationAssertion( "LINCS:LSM-5155") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tegafur") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "FT-207") AnnotationAssertion(Annotation( "DrugCentral") "florafur") AnnotationAssertion(Annotation( "DrugCentral") "ftorafur") AnnotationAssertion(Annotation( "DrugCentral") "futraful") AnnotationAssertion( "CHEBI:32188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tegafur") SubClassOf( ) SubClassOf( ) # Class: (bupropion) AnnotationAssertion( "An aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C13H18ClNO") AnnotationAssertion( "InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3") AnnotationAssertion( "SNPPWIUOZRMYNY-UHFFFAOYSA-N") AnnotationAssertion( "239.74086") AnnotationAssertion( "239.10769") AnnotationAssertion( "CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2101062") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34841-39-9") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34911-55-2") AnnotationAssertion( "DrugBank:DB01156") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:435") AnnotationAssertion( "HMDB:HMDB0001510") AnnotationAssertion( "KEGG:C06860") AnnotationAssertion( "KEGG:D07591") AnnotationAssertion( "LINCS:LSM-1267") AnnotationAssertion( "MetaCyc:CPD-3481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12826985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15876900") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2101062") AnnotationAssertion( "Wikipedia:Bupropion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bupropion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:3219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bupropion") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenoxicam) AnnotationAssertion( "A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine. Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries.") AnnotationAssertion( "0") AnnotationAssertion( "C13H11N3O4S2") AnnotationAssertion( "InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)") AnnotationAssertion( "LZNWYQJJBLGYLT-UHFFFAOYSA-N") AnnotationAssertion( "337.37400") AnnotationAssertion( "337.01910") AnnotationAssertion( "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59804-37-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:59804-37-4") AnnotationAssertion( "DrugBank:DB00469") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2595") AnnotationAssertion( "KEGG:D01767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21129461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21327813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21682312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21712619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21777594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21929527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21981557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22095696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22182582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22306394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22675955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22841852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22876956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23204620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23340327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23480456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23932198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24037655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24093711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:US2008014272") AnnotationAssertion( "Patent:US4687766") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:572193") AnnotationAssertion( "Wikipedia:Tenoxicam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Mobiflex") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tilcotil") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tenoxicam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tenoxicam") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tenoxicamum") AnnotationAssertion( "CHEBI:32192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenoxicam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiamphenicol) AnnotationAssertion( "0") AnnotationAssertion( "C12H15Cl2NO5S") AnnotationAssertion( "InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1") AnnotationAssertion( "OTVAEFIXJLOWRX-NXEZZACHSA-N") AnnotationAssertion( "356.22264") AnnotationAssertion( "355.00480") AnnotationAssertion( "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15318-45-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15318-45-3") AnnotationAssertion( "DrugBank:DB08621") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2624") AnnotationAssertion( "KEGG:C12853") AnnotationAssertion( "KEGG:D01407") AnnotationAssertion( "LINCS:LSM-5858") AnnotationAssertion( "PDBeChem:TH8") AnnotationAssertion( "VSDB:1911") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiamphenicol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Thiamphenicol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Armai (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "D-(+)-threo-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Thiocymetin (TN)") AnnotationAssertion( "CHEBI:32215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiamphenicol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tibolone) AnnotationAssertion( "Estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1") AnnotationAssertion( "WZDGZWOAQTVYBX-XOINTXKNSA-N") AnnotationAssertion( "312.44580") AnnotationAssertion( "312.20893") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5630-53-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2655") AnnotationAssertion( "KEGG:D01639") AnnotationAssertion( "Patent:US3340279") AnnotationAssertion( "Patent:US3475465") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChEBI") "(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChEBI") "(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tibolona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tibolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tibolonum") AnnotationAssertion( "CHEBI:32223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tibolone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tiopronin) AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO3S") AnnotationAssertion( "InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)") AnnotationAssertion( "YTGJWQPHMWSCST-UHFFFAOYSA-N") AnnotationAssertion( "163.196") AnnotationAssertion( "163.03031") AnnotationAssertion( "CC(S)C(=O)NCC(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1953-02-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2676") AnnotationAssertion( "KEGG:C12876") AnnotationAssertion( "KEGG:D01430") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tiopronin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Tiopronin") AnnotationAssertion(Annotation( "DrugCentral") "acadione") AnnotationAssertion(Annotation( "DrugCentral") "alpha-Mercaptopropionylglycine") AnnotationAssertion(Annotation( "DrugCentral") "capen") AnnotationAssertion(Annotation( "DrugCentral") "captimer") AnnotationAssertion(Annotation( "DrugCentral") "hepadigest") AnnotationAssertion(Annotation( "DrugCentral") "mercaptopropionylglycine") AnnotationAssertion(Annotation( "DrugCentral") "thiolpropionamidoacetic acid") AnnotationAssertion(Annotation( "DrugCentral") "thiopronin") AnnotationAssertion(Annotation( "DrugCentral") "thiopronine") AnnotationAssertion(Annotation( "DrugCentral") "tiopronine") AnnotationAssertion( "CHEBI:32229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tiopronin") SubClassOf( ) # Class: (buspirone) AnnotationAssertion( "An azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position.") AnnotationAssertion( "0") AnnotationAssertion( "C21H31N5O2") AnnotationAssertion( "InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2") AnnotationAssertion( "QWCRAEMEVRGPNT-UHFFFAOYSA-N") AnnotationAssertion( "385.504") AnnotationAssertion( "385.24778") AnnotationAssertion( "C=1N=C(N=CC1)N2CCN(CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:964904") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36505-84-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:36505-84-7") AnnotationAssertion( "DrugBank:DB00490") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:437") AnnotationAssertion( "HMDB:HMDB0014633") AnnotationAssertion( "KEGG:C06861") AnnotationAssertion( "KEGG:D07593") AnnotationAssertion( "LINCS:LSM-4105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15876901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26746121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8638511") AnnotationAssertion( "Patent:DE2057845") AnnotationAssertion( "Patent:US3717634") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:964904") AnnotationAssertion( "Wikipedia:Buspirone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Buspirone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buspirona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "buspirone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buspirone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "buspironum") AnnotationAssertion( "CHEBI:3223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buspirone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (titanium dioxide) AnnotationAssertion( "A titanium oxide with the formula TiO2. A naturally occurring oxide sourced from ilmenite, rutile and anatase, it has a wide range of applications.") AnnotationAssertion( "0") AnnotationAssertion( "O2Ti") AnnotationAssertion( "InChI=1S/2O.Ti") AnnotationAssertion( "GWEVSGVZZGPLCZ-UHFFFAOYSA-N") AnnotationAssertion( "79.86580") AnnotationAssertion( "79.93777") AnnotationAssertion( "O=[Ti]=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13463-67-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13463-67-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13463-67-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4237") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:833511") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:9354") AnnotationAssertion( "KEGG:C13409") AnnotationAssertion( "KEGG:D01931") AnnotationAssertion( "MolBase:272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion( "PPDB:1311") AnnotationAssertion( "Wikipedia:Titanium_Dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Titanium dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis(oxido)titanium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "titanium dioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "titanium(IV) oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E 171") AnnotationAssertion(Annotation( "IUPAC") "TiO2") AnnotationAssertion(Annotation( "ChemIDplus") "Titandioxid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Titanium oxide") AnnotationAssertion(Annotation( "MolBase") "[TiO2]") AnnotationAssertion(Annotation( "ChEBI") "dioxido de titanio") AnnotationAssertion(Annotation( "ChEBI") "dioxyde de titane") AnnotationAssertion(Annotation( "ChEBI") "oxido de titanio(IV)") AnnotationAssertion(Annotation( "ChemIDplus") "titania") AnnotationAssertion(Annotation( "ChemIDplus") "titanium(IV) oxide") AnnotationAssertion( "CHEBI:32234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium dioxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tocamphyl) AnnotationAssertion( "0") AnnotationAssertion( "C19H26O4.C4H11NO2") AnnotationAssertion( "C23H37NO6") AnnotationAssertion( "InChI=1S/C19H26O4.C4H11NO2/c1-12-6-8-14(9-7-12)13(2)23-17(22)19(5)11-10-15(16(20)21)18(19,3)4;6-3-1-5-2-4-7/h6-9,13,15H,10-11H2,1-5H3,(H,20,21);5-7H,1-4H2") AnnotationAssertion( "WSEQDEFUEFCRLT-UHFFFAOYSA-N") AnnotationAssertion( "423.544") AnnotationAssertion( "423.26209") AnnotationAssertion( "C(C1C(C(CC1)(C)C(OC(C2=CC=C(C=C2)C)C)=O)(C)C)(=O)O.OCCNCCO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5634-42-4") AnnotationAssertion( "KEGG:D01640") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tocamphyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tocamphyl") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tofisopam) AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O4") AnnotationAssertion( "InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3") AnnotationAssertion( "RUJBDQSFYCKFAA-UHFFFAOYSA-N") AnnotationAssertion( "382.454") AnnotationAssertion( "382.18926") AnnotationAssertion( "C(C)C1C=2C(C(=NN=C1C)C3=CC(OC)=C(C=C3)OC)=CC(=C(C2)OC)OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22345-47-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2693") AnnotationAssertion( "HMDB:HMDB0015699") AnnotationAssertion( "KEGG:D01254") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tofisopam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "emandaxin") AnnotationAssertion(Annotation( "DrugCentral") "grandaxin") AnnotationAssertion(Annotation( "DrugCentral") "seriel") AnnotationAssertion( "CHEBI:32241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tofisopam") SubClassOf( ) # Class: (Tolciclate) AnnotationAssertion( "0") AnnotationAssertion( "C20H21NOS") AnnotationAssertion( "InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3") AnnotationAssertion( "CANCCLAKQQHLNK-UHFFFAOYSA-N") AnnotationAssertion( "323.454") AnnotationAssertion( "323.13439") AnnotationAssertion( "O(C(N(C)C1=CC(C)=CC=C1)=S)C2=CC3=C(C=C2)C4CC3CC4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50838-36-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3614") AnnotationAssertion( "KEGG:D01384") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolciclate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fungifos") AnnotationAssertion(Annotation( "DrugCentral") "kilmicen") AnnotationAssertion(Annotation( "DrugCentral") "tolmicen") AnnotationAssertion( "CHEBI:32242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tolciclate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolfenamic acid) AnnotationAssertion( "An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12ClNO2") AnnotationAssertion( "InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)") AnnotationAssertion( "YEZNLOUZAIOMLT-UHFFFAOYSA-N") AnnotationAssertion( "261.70400") AnnotationAssertion( "261.05566") AnnotationAssertion( "Cc1c(Cl)cccc1Nc1ccccc1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13710-19-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13710-19-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2698") AnnotationAssertion( "KEGG:D01183") AnnotationAssertion( "LINCS:LSM-5612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21392038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21879384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22213339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22815231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22954807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23340327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23576386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23609055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23620261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23639209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23661145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23670891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23686785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23784084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23811329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23864386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23874066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23896517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24030139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24073394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24104354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24216474") AnnotationAssertion( "Patent:US2003060465") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:657821") AnnotationAssertion( "VSDB:1874") AnnotationAssertion( "Wikipedia:Tolfenamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3-chloro-2-methylphenyl)amino]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Methyl-3-chlorophenyl)anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-Chloro-2-methylphenyl)anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-Chloro-o-tolyl)-anthranilic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide tolfenamique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido tolfenamico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum tolfenamicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tolfenamic acid") AnnotationAssertion( "CHEBI:32243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolfenamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolvaptan) AnnotationAssertion( "A benzazepine derivative incorporating a benzenedicarboxamide function whch is a selective vasopressin V2 receptor antagonist used to treat euvolemic and hypervolemic hyponatremia. It is also used in the treatment of rapidly progressing autosomal dominant polycystic kidney disease to slow the rate of cyst development and renal insufficiency. Tolvaptan is a racemate consisting of a 1:1 mixture of 5R and 5S stereomers.") AnnotationAssertion( "0") AnnotationAssertion( "C26H25ClN2O3") AnnotationAssertion( "InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)") AnnotationAssertion( "GYHCTFXIZSNGJT-UHFFFAOYSA-N") AnnotationAssertion( "448.950") AnnotationAssertion( "448.15537") AnnotationAssertion( "CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCCC(O)C2=CC(Cl)=CC=C12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150683-30-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:150683-30-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4110") AnnotationAssertion( "KEGG:C12613") AnnotationAssertion( "KEGG:D01213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12742979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16211205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33078835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34070416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34386666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34476570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34514204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34526469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34554640") AnnotationAssertion( "Wikipedia:Tolvaptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-(7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolvaptan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "OPC 41061") AnnotationAssertion(Annotation( "DrugCentral") "OPC-41061") AnnotationAssertion(Annotation( "DrugCentral") "jinarc") AnnotationAssertion(Annotation( "DrugCentral") "samsca") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolvaptan") AnnotationAssertion( "CHEBI:32246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolvaptan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Trapidil) AnnotationAssertion( "0") AnnotationAssertion( "C10H15N5") AnnotationAssertion( "InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3") AnnotationAssertion( "GSNOZLZNQMLSKJ-UHFFFAOYSA-N") AnnotationAssertion( "205.260") AnnotationAssertion( "205.13275") AnnotationAssertion( "CCN(CC)C1=CC(=NC2=NC=NN12)C") AnnotationAssertion( "CHEBI:93675") AnnotationAssertion(Annotation( "DrugCentral") "CAS:15421-84-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15421-84-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3621") AnnotationAssertion( "KEGG:D01220") AnnotationAssertion( "LINCS:LSM-4152") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trapidil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "avantrin") AnnotationAssertion(Annotation( "DrugCentral") "rocornal") AnnotationAssertion(Annotation( "DrugCentral") "trapymin") AnnotationAssertion(Annotation( "DrugCentral") "trapymine") AnnotationAssertion( "CHEBI:32254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trapidil") SubClassOf( ) # Class: (Trepibutone) AnnotationAssertion( "0") AnnotationAssertion( "C16H22O6") AnnotationAssertion( "InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)") AnnotationAssertion( "YPTFHLJNWSJXKG-UHFFFAOYSA-N") AnnotationAssertion( "310.343") AnnotationAssertion( "310.14164") AnnotationAssertion( "C(CCC(O)=O)(=O)C1=C(OCC)C=C(C(=C1)OCC)OCC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:41826-92-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2719") AnnotationAssertion( "KEGG:D01365") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trepibutone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "supacal") AnnotationAssertion(Annotation( "DrugCentral") "trepionate") AnnotationAssertion( "CHEBI:32255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trepibutone") SubClassOf( ) # Class: (Tribenoside) AnnotationAssertion( "0") AnnotationAssertion( "C29H34O6") AnnotationAssertion( "InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25?,26-,27-,28-,29?/m1/s1") AnnotationAssertion( "ULLNJSBQMBKOJH-NUZMXOBKSA-N") AnnotationAssertion( "478.578") AnnotationAssertion( "478.23554") AnnotationAssertion( "C(C)OC1[C@H](O)[C@H]([C@H](O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10310-32-4") AnnotationAssertion( "KEGG:D01095") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tribenoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tribenoside") SubClassOf( ) # Class: (trilostane) AnnotationAssertion( "An epoxy steroid that is 3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile in which the oxygen of the epoxy group is joined to the 4alpha and 5 alpha positions.") AnnotationAssertion( "0") AnnotationAssertion( "C20H27NO3") AnnotationAssertion( "InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1") AnnotationAssertion( "KVJXBPDAXMEYOA-CXANFOAXSA-N") AnnotationAssertion( "329.43332") AnnotationAssertion( "329.19909") AnnotationAssertion( "[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])C#N") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13647-35-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13647-35-3") AnnotationAssertion( "DrugBank:DB01108") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2746") AnnotationAssertion( "KEGG:D01180") AnnotationAssertion( "Patent:US3296255") AnnotationAssertion( "VSDB:1891") AnnotationAssertion( "Wikipedia:Trilostane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trilostane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trilostano") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trilostanum") AnnotationAssertion( "CHEBI:32260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trilostane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropisetron) AnnotationAssertion( "An indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2O2") AnnotationAssertion( "InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+") AnnotationAssertion( "ZNRGQMMCGHDTEI-ITGUQSILSA-N") AnnotationAssertion( "284.35290") AnnotationAssertion( "284.15248") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89565-68-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89565-68-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2775") AnnotationAssertion( "KEGG:C13666") AnnotationAssertion( "KEGG:D02130") AnnotationAssertion( "PDBeChem:TKT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23135693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23415734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23440693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23515583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23717236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23727438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23774631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23868810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23896722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23937291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24226381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24374478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24455480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24461640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3619989") AnnotationAssertion( "Wikipedia:Tropisetron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1alphaH,5alphaH-Tropan-3alpha-yl indole-3-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tropisetron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tropisetronum") AnnotationAssertion( "CHEBI:32269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropisetron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Urapidil) AnnotationAssertion( "0") AnnotationAssertion( "C20H29N5O3") AnnotationAssertion( "InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3") AnnotationAssertion( "ICMGLRUYEQNHPF-UHFFFAOYSA-N") AnnotationAssertion( "387.477") AnnotationAssertion( "387.22704") AnnotationAssertion( "CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC") AnnotationAssertion( "CHEBI:94727") AnnotationAssertion(Annotation( "DrugCentral") "CAS:34661-75-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34661-75-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2796") AnnotationAssertion( "KEGG:D01333") AnnotationAssertion( "LINCS:LSM-5807") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Urapidil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "ebrantil") AnnotationAssertion(Annotation( "DrugCentral") "eupressyl") AnnotationAssertion(Annotation( "DrugCentral") "mediatensyl") AnnotationAssertion(Annotation( "DrugCentral") "urapidil HCl") AnnotationAssertion(Annotation( "DrugCentral") "urapidil hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "uraprene") AnnotationAssertion(Annotation( "DrugCentral") "uropidil") AnnotationAssertion( "CHEBI:32278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Urapidil") SubClassOf( ) # Class: (butabarbital) AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O3") AnnotationAssertion( "InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)") AnnotationAssertion( "ZRIHAIZYIMGOAB-UHFFFAOYSA-N") AnnotationAssertion( "212.24572") AnnotationAssertion( "212.11609") AnnotationAssertion( "CCC(C)C1(CC)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:199127") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-40-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-40-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:125-40-6") AnnotationAssertion( "DrugBank:DB00237") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:439") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:281370") AnnotationAssertion( "KEGG:C07827") AnnotationAssertion( "KEGG:D03180") AnnotationAssertion( "Wikipedia:Butabarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butabarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(1-methylpropyl)barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-sec-butyl-5-ethylbarbituric acid") AnnotationAssertion(Annotation( "IUPAC") "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "ChemIDplus") "Butisol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "secbutabarbital") AnnotationAssertion( "CHEBI:3228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butabarbital") SubClassOf( ) # Class: (((13)C)urea) AnnotationAssertion( "A (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope.") AnnotationAssertion( "0") AnnotationAssertion( "[13C]H4N2O") AnnotationAssertion( "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1") AnnotationAssertion( "XSQUKJJJFZCRTK-OUBTZVSYSA-N") AnnotationAssertion( "61.048") AnnotationAssertion( "61.03572") AnnotationAssertion( "N[13C](N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1700364") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4323") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:239595") AnnotationAssertion( "KEGG:D01749") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "((13)C)urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Helicosol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Urea (13C)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Urea C13") AnnotationAssertion( "CHEBI:32285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "((13)C)urea") SubClassOf( ) SubClassOf( ) # Class: (verteporfin) AnnotationAssertion( "An equimolar mixture of the 9-methyl ester and 13-methyl ester of trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid. It is used as a photosensitizer in photodynamic therapy to eliminate the abnormal blood vessels in the eye associated with neovascular (wet) age-related macular degeneration. Verteporfin accumulates in these abnormal blood vessels and, when activated by red (693 nm) laser light in the presence of oxygen, produces highly reactive short-lived singlet oxygen and other reactive oxygen radicals, resulting in local damage to the endothelium and blockage of the vessels.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129497-78-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:129497-78-5") AnnotationAssertion( "DrugBank:DB00460") AnnotationAssertion( "KEGG:D01162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25494214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26361148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26443705") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13501128") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13501141") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Visudyne") AnnotationAssertion(Annotation( "ChEBI") "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester") AnnotationAssertion(Annotation( "ChEBI") "trans-(+-)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester") AnnotationAssertion(Annotation( "ChEBI") "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid monomethyl ester") AnnotationAssertion(Annotation( "ChEBI") "trans-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropionic acid monomethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "verteporfin") AnnotationAssertion( "CHEBI:32293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "verteporfin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Vinpocetine) AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O2") AnnotationAssertion( "InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1") AnnotationAssertion( "DDNCQMVWWZOMLN-IRLDBZIGSA-N") AnnotationAssertion( "350.455") AnnotationAssertion( "350.19943") AnnotationAssertion( "CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC") AnnotationAssertion( "CHEBI:92929") AnnotationAssertion(Annotation( "DrugCentral") "CAS:42971-09-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:42971-09-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2828") AnnotationAssertion( "KEGG:C12807") AnnotationAssertion( "KEGG:D01371") AnnotationAssertion( "LINCS:LSM-3178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vinpocetine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "apovincaminic acid ethyl ester") AnnotationAssertion(Annotation( "DrugCentral") "bravinton") AnnotationAssertion(Annotation( "DrugCentral") "cavinton") AnnotationAssertion(Annotation( "DrugCentral") "ceractin") AnnotationAssertion(Annotation( "DrugCentral") "ethyl apovincaminate") AnnotationAssertion(Annotation( "DrugCentral") "ethyl apovincaminate tartrate") AnnotationAssertion(Annotation( "DrugCentral") "vinporal") AnnotationAssertion( "CHEBI:32297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Vinpocetine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butamben) AnnotationAssertion( "An amino acid ester resulting from the formal condensation of the carboxy group of 4-aminobenzoic acid with the hydroxy group of butan-1-ol. Its local anaesthetic properties have been used for surface anaesthesia of the skin and mucous membranes, and for relief of pain and itching associated with some anorectal disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO2") AnnotationAssertion( "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3") AnnotationAssertion( "IUWVALYLNVXWKX-UHFFFAOYSA-N") AnnotationAssertion( "193.24230") AnnotationAssertion( "193.11028") AnnotationAssertion( "CCCCOC(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-25-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-25-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3051") AnnotationAssertion( "KEGG:C07875") AnnotationAssertion( "KEGG:D00730") AnnotationAssertion( "LINCS:LSM-5413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15920194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15923341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16368819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18499609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22133806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2393134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24486399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7793660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9009953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9690593") AnnotationAssertion( "Patent:GB252870") AnnotationAssertion( "Patent:US1440652") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1211465") AnnotationAssertion( "Wikipedia:Butamben") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butyl 4-aminobenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(butoxycarbonyl)aniline") AnnotationAssertion(Annotation( "ChemIDplus") "4-aminobenzoic acid butyl ester") AnnotationAssertion(Annotation( "ChEBI") "BAB") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Butesin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Butoform") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Planoform") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Scuroform") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Scuroforme") AnnotationAssertion(Annotation( "ChEBI") "butyl aminobenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "butyl p-aminobenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "n-butyl p-aminobenzoate") AnnotationAssertion(Annotation( "ChemIDplus") "p-aminobenzoic acid butyl ester") AnnotationAssertion( "CHEBI:3231") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butamben") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zopiclone) AnnotationAssertion( "A pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17ClN6O3") AnnotationAssertion( "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3") AnnotationAssertion( "GBBSUAFBMRNDJC-UHFFFAOYSA-N") AnnotationAssertion( "388.80800") AnnotationAssertion( "388.10507") AnnotationAssertion( "CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:768704") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:43200-80-2") AnnotationAssertion(Annotation( "DrugBank") "CAS:43200-80-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:43200-80-2") AnnotationAssertion( "DrugBank:DB01198") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2873") AnnotationAssertion( "KEGG:D01372") AnnotationAssertion( "LINCS:LSM-4408") AnnotationAssertion( "Patent:DE2300491") AnnotationAssertion( "Patent:US3862149") AnnotationAssertion( "Wikipedia:Zopiclone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(+-)-zopiclone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zopiclona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zopiclone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zopiclonum") AnnotationAssertion( "CHEBI:32315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zopiclone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zotepine) AnnotationAssertion( "0") AnnotationAssertion( "C18H18ClNOS") AnnotationAssertion( "InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3") AnnotationAssertion( "HDOZVRUNCMBHFH-UHFFFAOYSA-N") AnnotationAssertion( "331.86036") AnnotationAssertion( "331.07976") AnnotationAssertion( "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1435710") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26615-21-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:26615-21-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:26615-21-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2875") AnnotationAssertion( "KEGG:D01321") AnnotationAssertion( "LINCS:LSM-6636") AnnotationAssertion( "Patent:DE1907670") AnnotationAssertion( "Patent:US3704245") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine") AnnotationAssertion(Annotation( "IUPHAR") "zotepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-thiepin") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lodopin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Setous") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zotepina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zotepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zotepinum") AnnotationAssertion( "CHEBI:32316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zotepine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-Butoxyethyl nicotinate) AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO3") AnnotationAssertion( "InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3") AnnotationAssertion( "IZJRISIINLJVBU-UHFFFAOYSA-N") AnnotationAssertion( "223.269") AnnotationAssertion( "223.12084") AnnotationAssertion( "CCCCOCCOC(=O)c1cccnc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13912-80-6") AnnotationAssertion( "KEGG:C13138") AnnotationAssertion( "KEGG:D01677") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Butoxyethyl nicotinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nicoboxil") AnnotationAssertion( "CHEBI:32322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-Butoxyethyl nicotinate") SubClassOf( ) SubClassOf( ) # Class: (p-Hydroxypropiophenone) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3") AnnotationAssertion( "RARSHUDCJQSEFJ-UHFFFAOYSA-N") AnnotationAssertion( "150.175") AnnotationAssertion( "150.06808") AnnotationAssertion( "CCC(=O)c1ccc(O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70-70-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2069") AnnotationAssertion( "KEGG:C13342") AnnotationAssertion( "KEGG:D01870") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "p-Hydroxypropiophenone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paroxypropione") AnnotationAssertion(Annotation( "DrugCentral") "frenantol") AnnotationAssertion(Annotation( "DrugCentral") "frenohypon") AnnotationAssertion(Annotation( "DrugCentral") "p-propionylphenol") AnnotationAssertion(Annotation( "DrugCentral") "p-propiophenol") AnnotationAssertion(Annotation( "DrugCentral") "paroxon") AnnotationAssertion(Annotation( "DrugCentral") "paroxypropion") AnnotationAssertion(Annotation( "DrugCentral") "possipion") AnnotationAssertion( "CHEBI:32352") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-Hydroxypropiophenone") SubClassOf( ) # Class: (nonanoate) AnnotationAssertion( "A medium-chain fatty acid anion that is the conjugate base of nonanoic acid that in methyl ester form has significant nematicidal activity.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H17O2") AnnotationAssertion( "InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1") AnnotationAssertion( "FBUKVWPVBMHYJY-UHFFFAOYSA-M") AnnotationAssertion( "157.23060") AnnotationAssertion( "157.12340") AnnotationAssertion( "CCCCCCCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904165") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329987") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nonanoate") AnnotationAssertion(Annotation( "UniProt") "nonanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-nonanoate") AnnotationAssertion(Annotation( "ChEBI") "1-octanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]7-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "n-nonanoate") AnnotationAssertion(Annotation( "ChEBI") "nonoate") AnnotationAssertion(Annotation( "ChEBI") "nonylate") AnnotationAssertion(Annotation( "ChEBI") "pelargate") AnnotationAssertion(Annotation( "ChEBI") "pelargonate") AnnotationAssertion(Annotation( "ChEBI") "pergonate") AnnotationAssertion( "CHEBI:32361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heptanoate) AnnotationAssertion( "A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H13O2") AnnotationAssertion( "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1") AnnotationAssertion( "MNWFXJYAOYHMED-UHFFFAOYSA-M") AnnotationAssertion( "129.17692") AnnotationAssertion( "129.09210") AnnotationAssertion( "CCCCCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903940") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7563-37-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327115") AnnotationAssertion( "MetaCyc:CPD-7619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16141384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903940") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heptanoate") AnnotationAssertion(Annotation( "UniProt") "heptanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(7:0)") AnnotationAssertion(Annotation( "ChEBI") "1-hexanecarboxylate") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]5-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "enanthate") AnnotationAssertion(Annotation( "ChEBI") "enanthylate") AnnotationAssertion(Annotation( "ChemIDplus") "heptanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "heptoate") AnnotationAssertion(Annotation( "ChEBI") "heptylate") AnnotationAssertion(Annotation( "ChEBI") "n-heptanoate") AnnotationAssertion(Annotation( "ChEBI") "n-heptoate") AnnotationAssertion(Annotation( "ChEBI") "n-heptylate") AnnotationAssertion(Annotation( "ChEBI") "oenanthate") AnnotationAssertion(Annotation( "ChEBI") "oenanthylate") AnnotationAssertion( "CHEBI:32362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heptanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butenafine) AnnotationAssertion( "Trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27N") AnnotationAssertion( "InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3") AnnotationAssertion( "ABJKWBDEJIDSJZ-UHFFFAOYSA-N") AnnotationAssertion( "317.46720") AnnotationAssertion( "317.21435") AnnotationAssertion( "CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12") AnnotationAssertion( "CHEBI:205442") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6334654") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:101828-21-1") AnnotationAssertion( "DrugBank:DB01091") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:444") AnnotationAssertion( "KEGG:C08067") AnnotationAssertion( "KEGG:D07596") AnnotationAssertion( "LINCS:LSM-5956") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17371821") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8340915") AnnotationAssertion( "Patent:EP164697") AnnotationAssertion( "Patent:US5021458") AnnotationAssertion( "Wikipedia:Butenafine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butenafine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine") AnnotationAssertion(Annotation( "ChEMBL") "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine") AnnotationAssertion(Annotation( "ChEBI") "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "butenafina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butenafine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butenafinum") AnnotationAssertion( "CHEBI:3238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenafine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-linolenate) AnnotationAssertion( "A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H29O2") AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-") AnnotationAssertion( "DTOSIQBPPRVQHS-PDBXOOCHSA-M") AnnotationAssertion( "277.42166") AnnotationAssertion( "277.21730") AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:377245") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "(9,12,15)-linolenate") AnnotationAssertion(Annotation( "UniProt") "(9Z,12Z,15Z)-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "all-cis--9,12,15-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "cis,cis,cis-9,12,15-octadecatrienoate") AnnotationAssertion(Annotation( "ChemIDplus") "linolenate") AnnotationAssertion( "CHEBI:32387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-linolenate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-linolenate) AnnotationAssertion( "A linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H29O2") AnnotationAssertion( "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12-") AnnotationAssertion( "VZCCETWTMQHEPK-QNEBEIHSSA-M") AnnotationAssertion( "277.42170") AnnotationAssertion( "277.21730") AnnotationAssertion( "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O") AnnotationAssertion( "MetaCyc:CPD-8117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15513825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16567086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17513402") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "(6,9,12)-linolenate") AnnotationAssertion(Annotation( "UniProt") "(6Z,9Z,12Z)-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "6-cis,9-cis,12-cis-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "all-cis-6,9,12-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(6,9,12)-octadecatrienoate") AnnotationAssertion(Annotation( "ChEBI") "gamolenate") AnnotationAssertion( "CHEBI:32391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-linolenate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminohexanoate) AnnotationAssertion( "An amino-acid anion that is the conjugate base of 6-aminohexanoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H12NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1") AnnotationAssertion( "SLXKOJJOQWFEFD-UHFFFAOYSA-M") AnnotationAssertion( "130.16550") AnnotationAssertion( "130.08735") AnnotationAssertion( "NCCCCCC([O-])=O") AnnotationAssertion( "CHEBI:12206") AnnotationAssertion( "CHEBI:20703") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4373415") AnnotationAssertion(Annotation( "UM-BBD") "CAS:60-32-2") AnnotationAssertion( "KEGG:C02378") AnnotationAssertion( "MetaCyc:CPD-884") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4373415") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0433") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Aminohexanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UM-BBD") "6-amino-n-caproate") AnnotationAssertion( "CHEBI:32396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminohexanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butoconazole) AnnotationAssertion( "A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to the nitrogen is substituted by a 4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl group. An antifungal agent, it is used as its nitrate salt in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17Cl3N2S") AnnotationAssertion( "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2") AnnotationAssertion( "SWLMUYACZKCSHZ-UHFFFAOYSA-N") AnnotationAssertion( "411.77600") AnnotationAssertion( "410.01780") AnnotationAssertion( "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1") AnnotationAssertion( "CHEBI:355508") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:627151") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64872-76-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64872-76-0") AnnotationAssertion( "DrugBank:DB00639") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:450") AnnotationAssertion( "KEGG:C08065") AnnotationAssertion( "KEGG:D07598") AnnotationAssertion( "LINCS:LSM-1344") AnnotationAssertion( "Patent:US4078071") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:627151") AnnotationAssertion( "Wikipedia:Butoconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butoconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-[4-(4-Chloro-phenyl)-2-(2,6-dichloro-phenylsulfanyl)-butyl]-1H-imidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butoconazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butoconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "butoconazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butoconazolum") AnnotationAssertion( "CHEBI:3240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butoconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (catecholate(2-)) AnnotationAssertion( "A phenolate anion that is the conjugate base of catecholate(1-).") AnnotationAssertion( "-2") AnnotationAssertion( "C6H4O2") AnnotationAssertion( "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2") AnnotationAssertion( "YCIMNLLNPGFGHC-UHFFFAOYSA-L") AnnotationAssertion( "108.09476") AnnotationAssertion( "108.02223") AnnotationAssertion( "[O-]c1ccccc1[O-]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904566") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325876") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904566") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2-diolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "cat") AnnotationAssertion(Annotation( "IUPAC") "catecholate") AnnotationAssertion( "CHEBI:32402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catecholate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butorphanol) AnnotationAssertion( "Levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain.") AnnotationAssertion( "0") AnnotationAssertion( "C21H29NO2") AnnotationAssertion( "InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1") AnnotationAssertion( "IFKLAQQSCNILHL-QHAWAJNXSA-N") AnnotationAssertion( "327.46050") AnnotationAssertion( "327.21983") AnnotationAssertion( "Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1") AnnotationAssertion( "CHEBI:145838") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8134188") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42408-82-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:42408-82-2") AnnotationAssertion( "DrugBank:DB00611") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:454") AnnotationAssertion( "KEGG:C06863") AnnotationAssertion( "KEGG:D03197") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6114178") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6166748") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6767032") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6796691") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7192744") AnnotationAssertion( "Patent:DE2243961") AnnotationAssertion( "Patent:US3775414") AnnotationAssertion( "Patent:US3819635") AnnotationAssertion( "VSDB:1780") AnnotationAssertion( "Wikipedia:Butorphanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-(cyclobutylmethyl)morphinan-3,14-diol") AnnotationAssertion(Annotation( "ChEMBL") "BUTORPHANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butorphanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol") AnnotationAssertion(Annotation( "ChEBI") "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan") AnnotationAssertion(Annotation( "ChEBI") "(-)-butorphanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butorfanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butorphanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "butorphanolum") AnnotationAssertion( "CHEBI:3242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butorphanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alaninate) AnnotationAssertion( "The L-enantiomer of alaninate.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-REOHCLBHSA-M") AnnotationAssertion( "88.08528") AnnotationAssertion( "88.04040") AnnotationAssertion( "C[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4126899") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324350") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-aminopropanoate") AnnotationAssertion(Annotation( "JCBN") "L-alanine anion") AnnotationAssertion( "CHEBI:32431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alaninate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alaninium) AnnotationAssertion( "The L-enantiomer of alaninium.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-REOHCLBHSA-O") AnnotationAssertion( "90.10116") AnnotationAssertion( "90.05495") AnnotationAssertion( "C[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362664") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-alaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "L-alanine cation") AnnotationAssertion( "CHEBI:32432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alaninate) AnnotationAssertion( "The D-enantiomer of alaninate.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UWTATZPHSA-M") AnnotationAssertion( "88.08528") AnnotationAssertion( "88.04040") AnnotationAssertion( "C[C@@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4781244") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:745914") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-aminopropanoate") AnnotationAssertion(Annotation( "JCBN") "D-alanine anion") AnnotationAssertion( "CHEBI:32435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alaninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alaninium) AnnotationAssertion( "An alaninium that is the conjugate acid of D-alanine.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UWTATZPHSA-O") AnnotationAssertion( "90.10116") AnnotationAssertion( "90.05495") AnnotationAssertion( "C[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-alaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "D-alanine cation") AnnotationAssertion( "CHEBI:32436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alaninate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UHFFFAOYSA-M") AnnotationAssertion( "88.08528") AnnotationAssertion( "88.04040") AnnotationAssertion( "CC(N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903719") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101040") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminopropanoate") AnnotationAssertion(Annotation( "JCBN") "alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "alanine anion") AnnotationAssertion( "CHEBI:32439") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alaninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alaninium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of alanine.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UHFFFAOYSA-O") AnnotationAssertion( "90.10116") AnnotationAssertion( "90.05495") AnnotationAssertion( "CC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362663") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-carboxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "alaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "alanine cation") AnnotationAssertion( "CHEBI:32440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-cysteinate(1-)) AnnotationAssertion( "The L-enantiomer of cysteinate(1-).") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1") AnnotationAssertion( "XUJNEKJLAYXESH-REOHCLBHSA-M") AnnotationAssertion( "120.15128") AnnotationAssertion( "120.01247") AnnotationAssertion( "N[C@@H](CS)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4128886") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325857") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4128886") AnnotationAssertion(Annotation( "JCBN") "L-cysteinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen L-cysteinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-amino-3-mercaptopropanoate") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-cysteine anion") AnnotationAssertion(Annotation( "JCBN") "L-cysteine monoanion") AnnotationAssertion( "CHEBI:32442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteinate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-cysteinate(2-)) AnnotationAssertion( "The L-enantiomer of cysteinate(2-).") AnnotationAssertion( "-2") AnnotationAssertion( "C3H5NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1") AnnotationAssertion( "XUJNEKJLAYXESH-REOHCLBHSA-L") AnnotationAssertion( "119.14334") AnnotationAssertion( "119.00520") AnnotationAssertion( "N[C@@H](C[S-])C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5921923") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325856") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5921923") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-cysteinate") AnnotationAssertion(Annotation( "JCBN") "L-cysteinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-sulfidopropanoate") AnnotationAssertion(Annotation( "JCBN") "L-cysteine dianion") AnnotationAssertion( "CHEBI:32443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-cysteinium) AnnotationAssertion( "The L-enantiomer of cysteinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1") AnnotationAssertion( "XUJNEKJLAYXESH-REOHCLBHSA-O") AnnotationAssertion( "122.16716") AnnotationAssertion( "122.02703") AnnotationAssertion( "[NH3+][C@@H](CS)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325860") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-cysteinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R)-1-carboxy-2-mercaptoethanaminium") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-2-sulfanylethanaminium") AnnotationAssertion(Annotation( "JCBN") "L-cysteine cation") AnnotationAssertion(Annotation( "ChEBI") "L-cysteinium(1+)") AnnotationAssertion( "CHEBI:32445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cysteinate(1-)) AnnotationAssertion( "The D-enantiomer of cysteinate(1-).") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1") AnnotationAssertion( "XUJNEKJLAYXESH-UWTATZPHSA-M") AnnotationAssertion( "120.15128") AnnotationAssertion( "120.01247") AnnotationAssertion( "N[C@H](CS)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1006156") AnnotationAssertion(Annotation( "JCBN") "D-cysteinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen D-cysteinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-amino-3-mercaptopropanoate") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "JCBN") "D-cysteine monoanion") AnnotationAssertion( "CHEBI:32449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cysteinate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cysteinate(2-)) AnnotationAssertion( "The D-enantiomer of cysteinate(2-).") AnnotationAssertion( "-2") AnnotationAssertion( "C3H5NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1") AnnotationAssertion( "XUJNEKJLAYXESH-UWTATZPHSA-L") AnnotationAssertion( "119.14334") AnnotationAssertion( "119.00520") AnnotationAssertion( "N[C@H](C[S-])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1342792") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-cysteinate") AnnotationAssertion(Annotation( "JCBN") "D-cysteinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-sulfidopropanoate") AnnotationAssertion(Annotation( "JCBN") "D-cysteine dianion") AnnotationAssertion( "CHEBI:32450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cysteinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cysteinium) AnnotationAssertion( "The D-enantiomer of cysteinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1") AnnotationAssertion( "XUJNEKJLAYXESH-UWTATZPHSA-O") AnnotationAssertion( "122.16716") AnnotationAssertion( "122.02703") AnnotationAssertion( "[NH3+][C@H](CS)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363237") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-cysteinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S)-1-carboxy-2-mercaptoethanaminium") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-2-sulfanylethanaminium") AnnotationAssertion(Annotation( "JCBN") "D-cysteine cation") AnnotationAssertion( "CHEBI:32451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cysteinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteinate(1-)) AnnotationAssertion( "A sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1") AnnotationAssertion( "XUJNEKJLAYXESH-UHFFFAOYSA-M") AnnotationAssertion( "120.15128") AnnotationAssertion( "120.01247") AnnotationAssertion( "NC(CS)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4128885") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363235") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4128885") AnnotationAssertion(Annotation( "JCBN") "cysteinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen cysteinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-amino-3-mercaptopropanoate") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "IUPAC") "cys(-)") AnnotationAssertion(Annotation( "JCBN") "cysteine monoanion") AnnotationAssertion( "CHEBI:32456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteinate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteinate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C3H5NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2") AnnotationAssertion( "XUJNEKJLAYXESH-UHFFFAOYSA-L") AnnotationAssertion( "119.14334") AnnotationAssertion( "119.00520") AnnotationAssertion( "NC(C[S-])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49990") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cysteinate") AnnotationAssertion(Annotation( "JCBN") "cysteinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-sulfidopropanoate") AnnotationAssertion(Annotation( "JCBN") "cysteine dianion") AnnotationAssertion( "CHEBI:32457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteinium) AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1") AnnotationAssertion( "XUJNEKJLAYXESH-UHFFFAOYSA-O") AnnotationAssertion( "122.16716") AnnotationAssertion( "122.02703") AnnotationAssertion( "[NH3+]C(CS)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325859") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-carboxy-2-sulfanylethanaminium") AnnotationAssertion(Annotation( "JCBN") "cysteinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-carboxy-2-mercaptoethanaminium") AnnotationAssertion(Annotation( "IUPAC") "H2cys(+)") AnnotationAssertion(Annotation( "JCBN") "cysteine cation") AnnotationAssertion( "CHEBI:32458") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-phenylalaninate) AnnotationAssertion( "An optically active form of phenylalaninate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m0/s1") AnnotationAssertion( "COLNVLDHVKWLRT-QMMMGPOBSA-M") AnnotationAssertion( "164.18120") AnnotationAssertion( "164.07170") AnnotationAssertion( "N[C@@H](Cc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4136718") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956539") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4136718") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-phenylpropanoate") AnnotationAssertion(Annotation( "JCBN") "L-phenylalanine anion") AnnotationAssertion( "CHEBI:32486") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-phenylalaninate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-phenylalaninium) AnnotationAssertion( "An optically active form of phenylalaninium having L-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1") AnnotationAssertion( "COLNVLDHVKWLRT-QMMMGPOBSA-O") AnnotationAssertion( "166.19710") AnnotationAssertion( "166.08626") AnnotationAssertion( "[NH3+][C@@H](Cc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956539") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-phenylalaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-2-phenylethanaminium") AnnotationAssertion(Annotation( "JCBN") "L-phenylalanine cation") AnnotationAssertion( "CHEBI:32487") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-phenylalaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-phenylalaninate) AnnotationAssertion( "The D-enantiomer of phenylalaninate.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/t8-/m1/s1") AnnotationAssertion( "COLNVLDHVKWLRT-MRVPVSSYSA-M") AnnotationAssertion( "164.18120") AnnotationAssertion( "164.07170") AnnotationAssertion( "N[C@H](Cc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5740552") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:746993") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-phenylpropanoate") AnnotationAssertion(Annotation( "JCBN") "D-phenylalanine anion") AnnotationAssertion( "CHEBI:32494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-phenylalaninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-phenylalaninium) AnnotationAssertion( "An optically active form of phenylalaninium having D-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m1/s1") AnnotationAssertion( "COLNVLDHVKWLRT-MRVPVSSYSA-O") AnnotationAssertion( "166.19710") AnnotationAssertion( "166.08626") AnnotationAssertion( "[NH3+][C@H](Cc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-phenylalaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-2-phenylethanaminium") AnnotationAssertion(Annotation( "JCBN") "D-phenylalanine cation") AnnotationAssertion( "CHEBI:32495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-phenylalaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amineptine) AnnotationAssertion( "A carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne.") AnnotationAssertion( "0") AnnotationAssertion( "C22H27NO2") AnnotationAssertion( "InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)") AnnotationAssertion( "ONNOFKFOZAJDHT-UHFFFAOYSA-N") AnnotationAssertion( "337.45530") AnnotationAssertion( "337.20418") AnnotationAssertion( "OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2170218") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57574-09-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57574-09-1") AnnotationAssertion( "DrugBank:DB04836") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:161") AnnotationAssertion( "KEGG:D07335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2131927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2141246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2698268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7609861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9347390") AnnotationAssertion( "Patent:DE2011806") AnnotationAssertion( "Patent:US3758528") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2170218") AnnotationAssertion( "Wikipedia:Amineptine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Amineptin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Survector") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amineptine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amineptine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amineptino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amineptinum") AnnotationAssertion( "CHEBI:32499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amineptine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylalaninate) AnnotationAssertion( "An aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1") AnnotationAssertion( "COLNVLDHVKWLRT-UHFFFAOYSA-M") AnnotationAssertion( "164.18120") AnnotationAssertion( "164.07170") AnnotationAssertion( "NC(Cc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329083") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-phenylpropanoate") AnnotationAssertion(Annotation( "JCBN") "phenylalanine anion") AnnotationAssertion( "CHEBI:32504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylalaninate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylalaninium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1") AnnotationAssertion( "COLNVLDHVKWLRT-UHFFFAOYSA-O") AnnotationAssertion( "166.19710") AnnotationAssertion( "166.08626") AnnotationAssertion( "[NH3+]C(Cc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenylalaninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-2-phenylethanaminium") AnnotationAssertion(Annotation( "JCBN") "phenylalanine cation") AnnotationAssertion( "CHEBI:32505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylalaninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino.") AnnotationAssertion( "+1") AnnotationAssertion( "C2H6NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1") AnnotationAssertion( "DHMQDGOQFOQNFH-UHFFFAOYSA-O") AnnotationAssertion( "76.07458") AnnotationAssertion( "76.03930") AnnotationAssertion( "[NH3+]CC(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323509") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2gly(+)") AnnotationAssertion(Annotation( "IUPAC") "NH3(+)-CH2-COOH") AnnotationAssertion(Annotation( "IUPAC") "carboxymethanaminium") AnnotationAssertion(Annotation( "JCBN") "glycine cation") AnnotationAssertion( "CHEBI:32507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of glycine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H4NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1") AnnotationAssertion( "DHMQDGOQFOQNFH-UHFFFAOYSA-M") AnnotationAssertion( "74.05870") AnnotationAssertion( "74.02475") AnnotationAssertion( "NCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1852023") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:81890") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1852023") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0559") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2N-CH2-COO(-)") AnnotationAssertion(Annotation( "IUPAC") "aminoacetate") AnnotationAssertion(Annotation( "IUPAC") "gly(-)") AnnotationAssertion(Annotation( "JCBN") "glycine anion") AnnotationAssertion( "CHEBI:32508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histidinate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C6H8N3O2") AnnotationAssertion( "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1") AnnotationAssertion( "HNDVDQJCIGZPNO-UHFFFAOYSA-M") AnnotationAssertion( "154.14660") AnnotationAssertion( "154.06220") AnnotationAssertion( "NC(Cc1c[nH]cn1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3959092") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364417") AnnotationAssertion(Annotation( "JCBN") "histidinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen histidinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(1H-imidazol-4-yl)propanoate") AnnotationAssertion(Annotation( "JCBN") "histidine anion") AnnotationAssertion( "CHEBI:32529") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histidinate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histidinate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C6H7N3O2") AnnotationAssertion( "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H2,8,9,10,11)/p-2") AnnotationAssertion( "TWRZMXZXJKNOLO-UHFFFAOYSA-L") AnnotationAssertion( "153.13880") AnnotationAssertion( "153.05492") AnnotationAssertion( "NC(Cc1c[n-]cn1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "histidinate") AnnotationAssertion(Annotation( "JCBN") "histidinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-imidazol-1-id-4-ylpropanoate") AnnotationAssertion(Annotation( "JCBN") "histidine dianion") AnnotationAssertion( "CHEBI:32530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histidinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histidinium(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C6H10N3O2") AnnotationAssertion( "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1") AnnotationAssertion( "HNDVDQJCIGZPNO-UHFFFAOYSA-O") AnnotationAssertion( "156.16262") AnnotationAssertion( "156.07675") AnnotationAssertion( "[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "histidinium") AnnotationAssertion(Annotation( "JCBN") "histidinium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammonio-3-(1H-imidazol-3-ium-4-yl)propanoate") AnnotationAssertion(Annotation( "JCBN") "histidine monocation") AnnotationAssertion( "CHEBI:32531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histidinium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histidinium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "C6H11N3O2") AnnotationAssertion( "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+2") AnnotationAssertion( "HNDVDQJCIGZPNO-UHFFFAOYSA-P") AnnotationAssertion( "157.17056") AnnotationAssertion( "157.08403") AnnotationAssertion( "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1151904") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "histidinediium") AnnotationAssertion(Annotation( "JCBN") "histidinium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-(2-ammonio-2-carboxyethyl)-1H-imidazol-3-ium") AnnotationAssertion(Annotation( "JCBN") "histidine dication") AnnotationAssertion( "CHEBI:32532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histidinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nicotinate) AnnotationAssertion( "A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H4NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1") AnnotationAssertion( "PVNIIMVLHYAWGP-UHFFFAOYSA-M") AnnotationAssertion( "122.10150") AnnotationAssertion( "122.02475") AnnotationAssertion( "[O-]C(=O)c1cccnc1") AnnotationAssertion( "CHEBI:14650") AnnotationAssertion( "CHEBI:22851") AnnotationAssertion( "CHEBI:25530") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3539722") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327384") AnnotationAssertion( "KEGG:C00253") AnnotationAssertion( "MetaCyc:NIACINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21742010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21953179") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3539722") AnnotationAssertion(Annotation( "UniProt") "nicotinate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-pyridinecarboxylate") AnnotationAssertion( "CHEBI:32544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysinate) AnnotationAssertion( "An optically active form of lysinate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-M") AnnotationAssertion( "145.17970") AnnotationAssertion( "145.09825") AnnotationAssertion( "NCCCC[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4383108") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327969") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4383108") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-lysinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,6-diaminohexanoate") AnnotationAssertion(Annotation( "ChEBI") "L-lysinate(1-)") AnnotationAssertion(Annotation( "JCBN") "L-lysine anion") AnnotationAssertion( "CHEBI:32550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysinium(1+)) AnnotationAssertion( "An optically active form of lysinium having L-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-O") AnnotationAssertion( "147.19558") AnnotationAssertion( "147.11280") AnnotationAssertion( "[NH3+]CCCC[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1149956") AnnotationAssertion( "MetaCyc:LYS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-lysinium") AnnotationAssertion(Annotation( "JCBN") "L-lysinium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,6-diammoniohexanoate") AnnotationAssertion(Annotation( "UniProt") "L-lysine") AnnotationAssertion(Annotation( "JCBN") "L-lysine monocation") AnnotationAssertion( "CHEBI:32551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysinium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-lysinium(2+)) AnnotationAssertion( "The L-enantiomer of lysinium(2+).") AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1") AnnotationAssertion( "KDXKERNSBIXSRK-YFKPBYRVSA-P") AnnotationAssertion( "148.20352") AnnotationAssertion( "148.12008") AnnotationAssertion( "[NH3+]CCCC[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1068715") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-lysinediium") AnnotationAssertion(Annotation( "JCBN") "L-lysinium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxypentane-1,5-diaminium") AnnotationAssertion(Annotation( "JCBN") "L-lysine dication") AnnotationAssertion( "CHEBI:32552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-lysinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-lysinate) AnnotationAssertion( "An optically active form of lysinate having D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1") AnnotationAssertion( "KDXKERNSBIXSRK-RXMQYKEDSA-M") AnnotationAssertion( "145.17970") AnnotationAssertion( "145.09825") AnnotationAssertion( "NCCCC[C@@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1484324") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-lysinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,6-diaminohexanoate") AnnotationAssertion(Annotation( "ChEBI") "D-lysinate(1-)") AnnotationAssertion(Annotation( "JCBN") "D-lysine anion") AnnotationAssertion( "CHEBI:32556") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-lysinium(1+)) AnnotationAssertion( "An optically active form of lysinium having D-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1") AnnotationAssertion( "KDXKERNSBIXSRK-RXMQYKEDSA-O") AnnotationAssertion( "147.19558") AnnotationAssertion( "147.11280") AnnotationAssertion( "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-lysinium") AnnotationAssertion(Annotation( "JCBN") "D-lysinium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,6-diammoniohexanoate") AnnotationAssertion(Annotation( "UniProt") "D-lysine") AnnotationAssertion(Annotation( "JCBN") "D-lysine monocation") AnnotationAssertion( "CHEBI:32557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysinium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-lysinium(2+)) AnnotationAssertion( "The D-enantiomer of lysinium(2+).") AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1") AnnotationAssertion( "KDXKERNSBIXSRK-RXMQYKEDSA-P") AnnotationAssertion( "148.20352") AnnotationAssertion( "148.12008") AnnotationAssertion( "[NH3+]CCCC[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-lysinediium") AnnotationAssertion(Annotation( "JCBN") "D-lysinium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxypentane-1,5-diaminium") AnnotationAssertion(Annotation( "JCBN") "D-lysine dication") AnnotationAssertion( "CHEBI:32558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-lysinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1") AnnotationAssertion( "KDXKERNSBIXSRK-UHFFFAOYSA-M") AnnotationAssertion( "145.17970") AnnotationAssertion( "145.09825") AnnotationAssertion( "NCCCCC(N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:815095") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lysinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,6-diaminohexanoate") AnnotationAssertion(Annotation( "IUPAC") "lys(-)") AnnotationAssertion(Annotation( "ChEBI") "lysinate(1-)") AnnotationAssertion(Annotation( "JCBN") "lysine anion") AnnotationAssertion( "CHEBI:32563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysinium(1+)) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1") AnnotationAssertion( "KDXKERNSBIXSRK-UHFFFAOYSA-O") AnnotationAssertion( "147.19558") AnnotationAssertion( "147.11280") AnnotationAssertion( "[NH3+]CCCCC([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lysinium") AnnotationAssertion(Annotation( "JCBN") "lysinium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,6-diammoniohexanoate") AnnotationAssertion(Annotation( "JCBN") "lysine monocation") AnnotationAssertion( "CHEBI:32564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysinium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysinium(2+)) AnnotationAssertion( "An alpha-amino-acid cation obtained by protonation of both amino groups of lysine.") AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N2O2") AnnotationAssertion( "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2") AnnotationAssertion( "KDXKERNSBIXSRK-UHFFFAOYSA-P") AnnotationAssertion( "148.20352") AnnotationAssertion( "148.12008") AnnotationAssertion( "[NH3+]CCCCC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lysinediium") AnnotationAssertion(Annotation( "JCBN") "lysinium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxypentane-1,5-diaminium") AnnotationAssertion(Annotation( "JCBN") "lysine dication") AnnotationAssertion( "CHEBI:32565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysine residue) AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O") AnnotationAssertion( "128.17236") AnnotationAssertion( "128.09496") AnnotationAssertion( "C(C(C(*)=O)N*)CCCN") AnnotationAssertion(Annotation( "JCBN") "lysine residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "lysine base residue") AnnotationAssertion(Annotation( "ChEBI") "lysyl") AnnotationAssertion( "CHEBI:32568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysine residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lysinium residue) AnnotationAssertion( "+1") AnnotationAssertion( "C6H13N2O") AnnotationAssertion( "129.18030") AnnotationAssertion( "129.10279") AnnotationAssertion( "C(C(C(*)=O)N*)CCC[NH3+]") AnnotationAssertion(Annotation( "JCBN") "lysinium residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lysinium residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium chloride) AnnotationAssertion( "A metal chloride salt with a K(+) counterion.") AnnotationAssertion( "0") AnnotationAssertion( "ClK") AnnotationAssertion( "InChI=1S/ClH.K/h1H;/q;+1/p-1") AnnotationAssertion( "WCUXLLCKKVVCTQ-UHFFFAOYSA-M") AnnotationAssertion( "74.55100") AnnotationAssertion( "73.93256") AnnotationAssertion( "[Cl-].[K+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7447-40-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7447-40-7") AnnotationAssertion( "DrugBank:DB00761") AnnotationAssertion( "KEGG:D02060") AnnotationAssertion( "MetaCyc:KCL") AnnotationAssertion( "MolBase:881") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3534978") AnnotationAssertion( "Wikipedia:Potassium_Chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "KCl") AnnotationAssertion(Annotation( "ChEBI") "Kaliumchlorid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Kaon-Cl 10") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Klor-con") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Klotrix") AnnotationAssertion(Annotation( "DrugBank") "Monopotassium chloride") AnnotationAssertion(Annotation( "MolBase") "[KCl]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "muriate of potash") AnnotationAssertion(Annotation( "ChEBI") "sylvite") AnnotationAssertion( "CHEBI:32588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barium atom) AnnotationAssertion( "0") AnnotationAssertion( "Ba") AnnotationAssertion( "InChI=1S/Ba") AnnotationAssertion( "DSAJWYNOEDNPEQ-UHFFFAOYSA-N") AnnotationAssertion( "137.32700") AnnotationAssertion( "137.90525") AnnotationAssertion( "[Ba]") AnnotationAssertion( "WebElements:Ba") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "barium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "56Ba") AnnotationAssertion(Annotation( "IUPAC") "Ba") AnnotationAssertion(Annotation( "ChEBI") "Barium") AnnotationAssertion(Annotation( "ChEBI") "bario") AnnotationAssertion(Annotation( "ChEBI") "barium") AnnotationAssertion(Annotation( "ChEBI") "baryum") AnnotationAssertion( "CHEBI:32594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barium atom") SubClassOf( ) # Class: (calcium hydrogenphosphate) AnnotationAssertion( "0") AnnotationAssertion( "CaHO4P") AnnotationAssertion( "InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "FUFJGUQYACFECW-UHFFFAOYSA-L") AnnotationAssertion( "136.05730") AnnotationAssertion( "135.92384") AnnotationAssertion( "[Ca++].[H]OP([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7757-93-9") AnnotationAssertion( "Wikipedia:Calcium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium hydrogenphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CaHPO4") AnnotationAssertion(Annotation( "ChemIDplus") "calcium hydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium phosphate dibasic anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "dibasic calcium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "monocalcium acid phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid, calcium salt (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "secondary calcium phosphate") AnnotationAssertion( "CHEBI:32596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium hydrogenphosphate") SubClassOf( ) # Class: (calcium diphosphate) AnnotationAssertion( "0") AnnotationAssertion( "Ca2O7P2") AnnotationAssertion( "InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4") AnnotationAssertion( "JUNWLZAGQLJVLR-UHFFFAOYSA-J") AnnotationAssertion( "254.09932") AnnotationAssertion( "253.83711") AnnotationAssertion( "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35405-51-7") AnnotationAssertion( "Wikipedia:Calcium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Ca2P2O7") AnnotationAssertion(Annotation( "ChEBI") "calcium pyrophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "diphosphoric acid, calcium salt (2:1)") AnnotationAssertion( "CHEBI:32598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium diphosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium sulfate) AnnotationAssertion( "A magnesium salt having sulfate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "MgO4S") AnnotationAssertion( "InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "CSNNHWWHGAXBCP-UHFFFAOYSA-L") AnnotationAssertion( "120.36860") AnnotationAssertion( "119.93677") AnnotationAssertion( "[Mg++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7487-88-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7487-88-9") AnnotationAssertion( "DrugBank:DB00653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10723972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11251702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15357561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19805935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31092073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31412352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32063925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32256123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8991630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4208125") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Magnesium sulfate (1:1)") AnnotationAssertion(Annotation( "ChEBI") "Magnesiumsulfat") AnnotationAssertion(Annotation( "IUPAC") "MgSO4") AnnotationAssertion(Annotation( "ChemIDplus") "magnesium sulfate anhydrous") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "magnesium sulphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "magnesium(II) sulfate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulfuric acid magnesium salt") AnnotationAssertion(Annotation( "ChEBI") "sulphate of magnesia") AnnotationAssertion( "CHEBI:32599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracene) AnnotationAssertion( "An acene that consists of four ortho-fused benzene rings in a rectilinear arrangement.") AnnotationAssertion( "0") AnnotationAssertion( "C18H12") AnnotationAssertion( "InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H") AnnotationAssertion( "IFLREYGFSNHWGE-UHFFFAOYSA-N") AnnotationAssertion( "228.28788") AnnotationAssertion( "228.09390") AnnotationAssertion( "c1ccc2cc3cc4ccccc4cc3cc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1909299") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-24-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:92-24-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:306993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11493061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24655187") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1909299") AnnotationAssertion( "Wikipedia:Tetracene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetracene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-benzanthracene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benz[b]anthracene") AnnotationAssertion(Annotation( "IUPAC") "naphthacene") AnnotationAssertion( "CHEBI:32600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracene") SubClassOf( ) SubClassOf( ) # Class: (isoleucinate) AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101585") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isoleucinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ile(-)") AnnotationAssertion(Annotation( "JCBN") "isoleucine anion") AnnotationAssertion(Annotation( "IUPAC") "rel-(2R,3R)-2-amino-3-methylpentanoate") AnnotationAssertion( "CHEBI:32612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoleucinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoleucinium) AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1651827") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isoleucinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2ile(+)") AnnotationAssertion(Annotation( "JCBN") "isoleucine cation") AnnotationAssertion(Annotation( "IUPAC") "rel-(1R,2R)-1-carboxy-2-methylbutan-1-aminium") AnnotationAssertion( "CHEBI:32613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoleucinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-leucinate) AnnotationAssertion( "The L-enantiomer of leucinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H12NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-YFKPBYRVSA-M") AnnotationAssertion( "130.16502") AnnotationAssertion( "130.08735") AnnotationAssertion( "CC(C)C[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3537983") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326784") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-leucinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-4-methylpentanoate") AnnotationAssertion(Annotation( "JCBN") "L-leucine anion") AnnotationAssertion( "CHEBI:32619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-leucinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-leucinium) AnnotationAssertion( "The L-enantiomer of leucinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H14NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-YFKPBYRVSA-O") AnnotationAssertion( "132.18090") AnnotationAssertion( "132.10191") AnnotationAssertion( "CC(C)C[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-leucinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-3-methylbutan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "L-leucine cation") AnnotationAssertion( "CHEBI:32620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-leucinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-leucinate) AnnotationAssertion( "The D-enantiomer of leucinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H12NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-RXMQYKEDSA-M") AnnotationAssertion( "130.16502") AnnotationAssertion( "130.08735") AnnotationAssertion( "CC(C)C[C@@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:533394") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-leucinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-4-methylpentanoate") AnnotationAssertion(Annotation( "JCBN") "D-leucine anion") AnnotationAssertion( "CHEBI:32623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-leucinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-leucinium) AnnotationAssertion( "The D-enantiomer of leucinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H14NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-RXMQYKEDSA-O") AnnotationAssertion( "132.18090") AnnotationAssertion( "132.10191") AnnotationAssertion( "CC(C)C[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363610") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-leucinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-3-methylbutan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "D-leucine cation") AnnotationAssertion( "CHEBI:32624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-leucinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leucinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H12NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1") AnnotationAssertion( "ROHFNLRQFUQHCH-UHFFFAOYSA-M") AnnotationAssertion( "130.16502") AnnotationAssertion( "130.08735") AnnotationAssertion( "CC(C)CC(N)C([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5245805") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "leucinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-4-methylpentanoate") AnnotationAssertion(Annotation( "IUPAC") "leu(-)") AnnotationAssertion(Annotation( "JCBN") "leucine anion") AnnotationAssertion( "CHEBI:32627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leucinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of leucine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H14NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1") AnnotationAssertion( "ROHFNLRQFUQHCH-UHFFFAOYSA-O") AnnotationAssertion( "132.18090") AnnotationAssertion( "132.10191") AnnotationAssertion( "CC(C)CC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1651836") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "leucinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-3-methylbutan-1-aminium") AnnotationAssertion(Annotation( "IUPAC") "H2leu(+)") AnnotationAssertion(Annotation( "JCBN") "leucine cation") AnnotationAssertion( "CHEBI:32628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-methioninate) AnnotationAssertion( "The L-enantiomer of methioninate.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1") AnnotationAssertion( "FFEARJCKVFRZRR-BYPYZUCNSA-M") AnnotationAssertion( "148.20444") AnnotationAssertion( "148.04377") AnnotationAssertion( "CSCC[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4740675") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326566") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4740675") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-methioninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "JCBN") "L-methionine anion") AnnotationAssertion( "CHEBI:32631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-methioninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-methioninium) AnnotationAssertion( "The L-enantiomer of methioninium.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1") AnnotationAssertion( "FFEARJCKVFRZRR-BYPYZUCNSA-O") AnnotationAssertion( "150.22032") AnnotationAssertion( "150.05833") AnnotationAssertion( "CSCC[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1568767") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-methioninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "L-methionine cation") AnnotationAssertion( "CHEBI:32632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-methioninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-methioninate) AnnotationAssertion( "The D-enantiomer of methioninate.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1") AnnotationAssertion( "FFEARJCKVFRZRR-SCSAIBSYSA-M") AnnotationAssertion( "148.20444") AnnotationAssertion( "148.04377") AnnotationAssertion( "CSCC[C@@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:720123") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-methioninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "JCBN") "D-methionine anion") AnnotationAssertion( "CHEBI:32637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-methioninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-methioninium) AnnotationAssertion( "The D-enantiomer of methioninium.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1") AnnotationAssertion( "FFEARJCKVFRZRR-SCSAIBSYSA-O") AnnotationAssertion( "150.22032") AnnotationAssertion( "150.05833") AnnotationAssertion( "CSCC[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-methioninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "D-methionine cation") AnnotationAssertion( "CHEBI:32638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-methioninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methioninate) AnnotationAssertion( "A sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1") AnnotationAssertion( "FFEARJCKVFRZRR-UHFFFAOYSA-M") AnnotationAssertion( "148.20444") AnnotationAssertion( "148.04377") AnnotationAssertion( "CSCCC(N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3937270") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3937270") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methioninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "IUPAC") "met(-)") AnnotationAssertion(Annotation( "JCBN") "methionine anion") AnnotationAssertion( "CHEBI:32644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methioninate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methioninium) AnnotationAssertion( "A sulfur-containing amino-acid cation that is the conjugate acid of methionine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1") AnnotationAssertion( "FFEARJCKVFRZRR-UHFFFAOYSA-O") AnnotationAssertion( "150.22032") AnnotationAssertion( "150.05833") AnnotationAssertion( "CSCCC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326567") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methioninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-3-(methylsulfanyl)propan-1-aminium") AnnotationAssertion(Annotation( "IUPAC") "H2met(+)") AnnotationAssertion(Annotation( "JCBN") "methionine cation") AnnotationAssertion( "CHEBI:32646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methioninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-asparaginate) AnnotationAssertion( "An optically active form of asparaginate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-REOHCLBHSA-M") AnnotationAssertion( "131.11006") AnnotationAssertion( "131.04622") AnnotationAssertion( "N[C@@H](CC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6115348") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327371") AnnotationAssertion( "HMDB:HMDB0000168") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6115348") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-asparaginate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,4-diamino-4-oxobutanoate") AnnotationAssertion(Annotation( "JCBN") "L-asparagine anion") AnnotationAssertion( "CHEBI:32650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-asparaginate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-asparaginium) AnnotationAssertion( "+1") AnnotationAssertion( "C4H9N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-REOHCLBHSA-O") AnnotationAssertion( "133.12594") AnnotationAssertion( "133.06077") AnnotationAssertion( "NC(=O)C[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-asparaginium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "L-asparagine cation") AnnotationAssertion( "CHEBI:32651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-asparaginium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-asparaginate) AnnotationAssertion( "-1") AnnotationAssertion( "C4H7N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-UWTATZPHSA-M") AnnotationAssertion( "131.11006") AnnotationAssertion( "131.04622") AnnotationAssertion( "N[C@H](CC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:533547") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-asparaginate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,4-diamino-4-oxobutanoate") AnnotationAssertion(Annotation( "JCBN") "D-asparagine anion") AnnotationAssertion( "CHEBI:32656") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-asparaginate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-asparaginium) AnnotationAssertion( "+1") AnnotationAssertion( "C4H9N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-UWTATZPHSA-O") AnnotationAssertion( "133.12594") AnnotationAssertion( "133.06077") AnnotationAssertion( "NC(=O)C[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-asparaginium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "D-asparagine cation") AnnotationAssertion( "CHEBI:32657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-asparaginium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (asparaginate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1") AnnotationAssertion( "DCXYFEDJOCDNAF-UHFFFAOYSA-M") AnnotationAssertion( "131.11006") AnnotationAssertion( "131.04622") AnnotationAssertion( "NC(CC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327370") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "asparaginate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,4-diamino-4-oxobutanoate") AnnotationAssertion(Annotation( "IUPAC") "asp(-)") AnnotationAssertion(Annotation( "JCBN") "asparagine anion") AnnotationAssertion( "CHEBI:32660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asparaginate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (asparaginium) AnnotationAssertion( "+1") AnnotationAssertion( "C4H9N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1") AnnotationAssertion( "DCXYFEDJOCDNAF-UHFFFAOYSA-O") AnnotationAssertion( "133.12594") AnnotationAssertion( "133.06077") AnnotationAssertion( "NC(=O)CC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "asparaginium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-amino-1-carboxy-3-oxopropan-1-aminium") AnnotationAssertion(Annotation( "IUPAC") "H2asp(+)") AnnotationAssertion(Annotation( "JCBN") "asparagine cation") AnnotationAssertion( "CHEBI:32661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asparaginium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutaminate) AnnotationAssertion( "An optically active form of glutaminate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-VKHMYHEASA-M") AnnotationAssertion( "145.13664") AnnotationAssertion( "145.06187") AnnotationAssertion( "N[C@@H](CCC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327924") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glutaminate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,5-diamino-5-oxopentanoate") AnnotationAssertion(Annotation( "JCBN") "L-glutamine anion") AnnotationAssertion( "CHEBI:32665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutaminate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutaminium) AnnotationAssertion( "An optically active form of glutaminium having L-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H11N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m0/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-VKHMYHEASA-O") AnnotationAssertion( "147.15252") AnnotationAssertion( "147.07642") AnnotationAssertion( "NC(=O)CC[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glutaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "L-glutamine cation") AnnotationAssertion( "CHEBI:32666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutaminate) AnnotationAssertion( "An optically active form of glutaminate having D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-GSVOUGTGSA-M") AnnotationAssertion( "145.13664") AnnotationAssertion( "145.06187") AnnotationAssertion( "N[C@H](CCC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1342585") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glutaminate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2,5-diamino-5-oxopentanoate") AnnotationAssertion(Annotation( "JCBN") "D-glutamine anion") AnnotationAssertion( "CHEBI:32672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutaminate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutaminium) AnnotationAssertion( "An optically active form of glutaminium having D-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H11N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/t3-/m1/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-GSVOUGTGSA-O") AnnotationAssertion( "147.15252") AnnotationAssertion( "147.07642") AnnotationAssertion( "NC(=O)CC[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glutaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "D-glutamine cation") AnnotationAssertion( "CHEBI:32673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutaminate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of glutamine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1") AnnotationAssertion( "ZDXPYRJPNDTMRX-UHFFFAOYSA-M") AnnotationAssertion( "145.13664") AnnotationAssertion( "145.06187") AnnotationAssertion( "NC(CCC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:464703") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glutaminate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,5-diamino-5-oxopentanoate") AnnotationAssertion(Annotation( "IUPAC") "gln(-)") AnnotationAssertion(Annotation( "JCBN") "glutamine anion") AnnotationAssertion( "CHEBI:32678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutaminate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutaminium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H11N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1") AnnotationAssertion( "ZDXPYRJPNDTMRX-UHFFFAOYSA-O") AnnotationAssertion( "147.15252") AnnotationAssertion( "147.07642") AnnotationAssertion( "NC(=O)CCC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glutaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-amino-1-carboxy-4-oxobutan-1-aminium") AnnotationAssertion(Annotation( "IUPAC") "H2gln(+)") AnnotationAssertion(Annotation( "JCBN") "glutamine cation") AnnotationAssertion( "CHEBI:32679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-argininate) AnnotationAssertion( "An L-alpha-amino acid anion that is the conjugate base of L-arginine; obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m0/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-BYPYZUCNSA-M") AnnotationAssertion( "173.19318") AnnotationAssertion( "173.10440") AnnotationAssertion( "N[C@@H](CCCNC(N)=N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4745004") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329320") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-argininate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-5-(carbamimidamido)pentanoate") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-5-guanidinopentanoate") AnnotationAssertion(Annotation( "JCBN") "L-arginine anion") AnnotationAssertion( "CHEBI:32681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-argininate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-argininium(1+)) AnnotationAssertion( "The L-enantiomer of argininium(1+).") AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-BYPYZUCNSA-O") AnnotationAssertion( "175.20906") AnnotationAssertion( "175.11895") AnnotationAssertion( "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O") AnnotationAssertion( "CHEBI:133495") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1345601") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-argininium") AnnotationAssertion(Annotation( "JCBN") "L-argininium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-amino-5-(carbamimidamido)pentanoate") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-amino-5-guanidinopentanoate") AnnotationAssertion(Annotation( "JCBN") "(2S)-2-ammonio-5-guanidiniopentanoate") AnnotationAssertion(Annotation( "ChEBI") "L-arginine") AnnotationAssertion(Annotation( "UniProt") "L-arginine") AnnotationAssertion(Annotation( "ChEBI") "L-arginine cation") AnnotationAssertion(Annotation( "JCBN") "L-arginine monocation") AnnotationAssertion(Annotation( "ChEBI") "arginine(1+)") AnnotationAssertion( "CHEBI:32682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-argininium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-argininium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-BYPYZUCNSA-P") AnnotationAssertion( "176.21700") AnnotationAssertion( "176.12623") AnnotationAssertion( "NC(=[NH2+])NCCC[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4745613") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-argininediium") AnnotationAssertion(Annotation( "JCBN") "L-argininium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "L-arginine dication") AnnotationAssertion(Annotation( "ChEBI") "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium") AnnotationAssertion( "CHEBI:32683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-argininium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperonyl butoxide) AnnotationAssertion( "0") AnnotationAssertion( "C19H30O5") AnnotationAssertion( "InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3") AnnotationAssertion( "FIPWRIJSWJWJAI-UHFFFAOYSA-N") AnnotationAssertion( "338.43850") AnnotationAssertion( "338.20932") AnnotationAssertion( "CCCCOCCOCCOCc1cc2OCOc2cc1CCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:288063") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-03-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-03-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-03-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4276") AnnotationAssertion( "KEGG:C18880") AnnotationAssertion( "KEGG:D08383") AnnotationAssertion( "PPDB:529") AnnotationAssertion( "VSDB:529") AnnotationAssertion( "Wikipedia:Piperonyl_Butoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether") AnnotationAssertion(Annotation( "ChemIDplus") "(butylcarbityl)(6-propylpiperonyl)ether") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-propylpiperonyl butyl diethylene glycol ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(2-(2-n-butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene") AnnotationAssertion(Annotation( "ChemIDplus") "butyl carbitol 6-propylpiperonyl ether") AnnotationAssertion( "CHEBI:32687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperonyl butoxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-argininate) AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1/t4-/m1/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-SCSAIBSYSA-M") AnnotationAssertion( "173.19318") AnnotationAssertion( "173.10440") AnnotationAssertion( "N[C@H](CCCNC(N)=N)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-argininate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-5-(carbamimidamido)pentanoate") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-amino-5-guanidinopentanoate") AnnotationAssertion(Annotation( "JCBN") "D-arginine anion") AnnotationAssertion( "CHEBI:32688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-argininate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-argininium(1+)) AnnotationAssertion( "The D-enantiomer of argininium(1+).") AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-SCSAIBSYSA-O") AnnotationAssertion( "175.20906") AnnotationAssertion( "175.11895") AnnotationAssertion( "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1345600") AnnotationAssertion( "MetaCyc:CPD-220") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-argininium") AnnotationAssertion(Annotation( "JCBN") "D-argininium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "(2R)-2-ammonio-5-guanidiniopentanoate") AnnotationAssertion(Annotation( "UniProt") "D-arginine") AnnotationAssertion(Annotation( "JCBN") "D-arginine monocation") AnnotationAssertion( "CHEBI:32689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-argininium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-argininium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m1/s1") AnnotationAssertion( "ODKSFYDXXFIFQN-SCSAIBSYSA-P") AnnotationAssertion( "176.21700") AnnotationAssertion( "176.12623") AnnotationAssertion( "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-argininediium") AnnotationAssertion(Annotation( "JCBN") "D-argininium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "D-arginine dication") AnnotationAssertion(Annotation( "ChEBI") "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium") AnnotationAssertion( "CHEBI:32690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-argininium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (argininate) AnnotationAssertion( "-1") AnnotationAssertion( "C6H13N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p-1") AnnotationAssertion( "ODKSFYDXXFIFQN-UHFFFAOYSA-M") AnnotationAssertion( "173.19318") AnnotationAssertion( "173.10440") AnnotationAssertion( "NC(CCCNC(N)=N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:603497") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "argininate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-5-(carbamimidamido)pentanoate") AnnotationAssertion(Annotation( "JCBN") "2-amino-5-guanidinopentanoate") AnnotationAssertion(Annotation( "IUPAC") "arg(-)") AnnotationAssertion(Annotation( "JCBN") "arginine anion") AnnotationAssertion( "CHEBI:32695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argininate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (argininium(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C6H15N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1") AnnotationAssertion( "ODKSFYDXXFIFQN-UHFFFAOYSA-O") AnnotationAssertion( "175.20906") AnnotationAssertion( "175.11895") AnnotationAssertion( "NC(=[NH2+])NCCCC([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1345599") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "argininium") AnnotationAssertion(Annotation( "JCBN") "argininium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "2-ammonio-5-guanidiniopentanoate") AnnotationAssertion(Annotation( "IUPAC") "H2arg(+)") AnnotationAssertion(Annotation( "UniProt") "arginine") AnnotationAssertion(Annotation( "JCBN") "arginine monocation") AnnotationAssertion( "CHEBI:32696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argininium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (argininium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "C6H16N4O2") AnnotationAssertion( "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2") AnnotationAssertion( "ODKSFYDXXFIFQN-UHFFFAOYSA-P") AnnotationAssertion( "176.21700") AnnotationAssertion( "176.12623") AnnotationAssertion( "NC(=[NH2+])NCCCC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "argininediium") AnnotationAssertion(Annotation( "JCBN") "argininium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1-carboxy-4-guanidiniobutyl)ammonium") AnnotationAssertion(Annotation( "IUPAC") "H3arg(2+)") AnnotationAssertion(Annotation( "JCBN") "arginine dication") AnnotationAssertion( "CHEBI:32697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argininium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptophanate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C11H11N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p-1") AnnotationAssertion( "QIVBCDIJIAJPQS-UHFFFAOYSA-M") AnnotationAssertion( "203.21732") AnnotationAssertion( "203.08260") AnnotationAssertion( "NC(Cc1c[nH]c2ccccc12)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4144997") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:331342") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4144998") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tryptophanate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(1H-indol-3-yl)propanoate") AnnotationAssertion(Annotation( "IUPAC") "trp(-)") AnnotationAssertion(Annotation( "JCBN") "tryptophan anion") AnnotationAssertion( "CHEBI:32727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptophanate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptophanium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H13N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1") AnnotationAssertion( "QIVBCDIJIAJPQS-UHFFFAOYSA-O") AnnotationAssertion( "205.23320") AnnotationAssertion( "205.09715") AnnotationAssertion( "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tryptophanium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-2-(1H-indol-3-yl)ethanaminium") AnnotationAssertion(Annotation( "IUPAC") "Htrp(+)") AnnotationAssertion(Annotation( "JCBN") "tryptophan cation") AnnotationAssertion( "CHEBI:32728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptophanium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosinate(1-)) AnnotationAssertion( "An optically active form of tyrosinate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m0/s1") AnnotationAssertion( "OUYCCCASQSFEME-QMMMGPOBSA-M") AnnotationAssertion( "180.18064") AnnotationAssertion( "180.06662") AnnotationAssertion( "N[C@@H](Cc1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4784244") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329373") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4784244") AnnotationAssertion(Annotation( "JCBN") "L-tyrosinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen L-tyrosinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-tyrosine anion") AnnotationAssertion(Annotation( "JCBN") "L-tyrosine monoanion") AnnotationAssertion( "CHEBI:32760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosinate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosinate(2-)) AnnotationAssertion( "The L-enantiomer of tyrosinate(2-).") AnnotationAssertion( "-2") AnnotationAssertion( "C9H9NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m0/s1") AnnotationAssertion( "OUYCCCASQSFEME-QMMMGPOBSA-L") AnnotationAssertion( "179.17270") AnnotationAssertion( "179.05934") AnnotationAssertion( "N[C@@H](Cc1ccc([O-])cc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5339596") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364975") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5339596") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-tyrosinate") AnnotationAssertion(Annotation( "JCBN") "L-tyrosinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-(4-oxidophenyl)propanoate") AnnotationAssertion(Annotation( "JCBN") "L-tyrosine dianion") AnnotationAssertion( "CHEBI:32761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosinium) AnnotationAssertion( "An optically active form of tyrosinium having L-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m0/s1") AnnotationAssertion( "OUYCCCASQSFEME-QMMMGPOBSA-O") AnnotationAssertion( "182.19652") AnnotationAssertion( "182.08117") AnnotationAssertion( "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1150138") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-tyrosinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium") AnnotationAssertion(Annotation( "JCBN") "L-tyrosine cation") AnnotationAssertion( "CHEBI:32762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosinate(1-)) AnnotationAssertion( "An optically active form of tyrosinate(1-) having D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1/t8-/m1/s1") AnnotationAssertion( "OUYCCCASQSFEME-MRVPVSSYSA-M") AnnotationAssertion( "180.18064") AnnotationAssertion( "180.06662") AnnotationAssertion( "N[C@H](Cc1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1484464") AnnotationAssertion(Annotation( "JCBN") "D-tyrosinate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen D-tyrosinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "JCBN") "D-tyrosine monoanion") AnnotationAssertion( "CHEBI:32773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosinate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosinate(2-)) AnnotationAssertion( "The D-enantiomer of tyrosinate(2-).") AnnotationAssertion( "-2") AnnotationAssertion( "C9H9NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2/t8-/m1/s1") AnnotationAssertion( "OUYCCCASQSFEME-MRVPVSSYSA-L") AnnotationAssertion( "179.17270") AnnotationAssertion( "179.05934") AnnotationAssertion( "N[C@H](Cc1ccc([O-])cc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-tyrosinate") AnnotationAssertion(Annotation( "JCBN") "D-tyrosinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-(4-oxidophenyl)propanoate") AnnotationAssertion(Annotation( "JCBN") "D-tyrosine dianion") AnnotationAssertion( "CHEBI:32774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosinium) AnnotationAssertion( "An optically active form of tyrosinium having D-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1") AnnotationAssertion( "OUYCCCASQSFEME-MRVPVSSYSA-O") AnnotationAssertion( "182.19652") AnnotationAssertion( "182.08117") AnnotationAssertion( "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364976") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-tyrosinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium") AnnotationAssertion(Annotation( "JCBN") "D-tyrosine cation") AnnotationAssertion( "CHEBI:32775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyrosinate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-1") AnnotationAssertion( "OUYCCCASQSFEME-UHFFFAOYSA-M") AnnotationAssertion( "180.18064") AnnotationAssertion( "180.06662") AnnotationAssertion( "NC(Cc1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3548387") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4139515") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329372") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen tyrosinate") AnnotationAssertion(Annotation( "JCBN") "tyrosinate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "JCBN") "tyrosine anion") AnnotationAssertion( "CHEBI:32784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosinate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyrosinate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C9H9NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p-2") AnnotationAssertion( "OUYCCCASQSFEME-UHFFFAOYSA-L") AnnotationAssertion( "179.17270") AnnotationAssertion( "179.05934") AnnotationAssertion( "NC(Cc1ccc([O-])cc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tyrosinate") AnnotationAssertion(Annotation( "JCBN") "tyrosinate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-(4-oxidophenyl)propanoate") AnnotationAssertion(Annotation( "JCBN") "tyrosine dianion") AnnotationAssertion( "CHEBI:32785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosinate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyrosinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1") AnnotationAssertion( "OUYCCCASQSFEME-UHFFFAOYSA-O") AnnotationAssertion( "182.19652") AnnotationAssertion( "182.08117") AnnotationAssertion( "[NH3+]C(Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tyrosinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-2-(4-hydroxyphenyl)ethanaminium") AnnotationAssertion(Annotation( "JCBN") "tyrosine cation") AnnotationAssertion( "CHEBI:32786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tyraminium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H12NO") AnnotationAssertion( "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1") AnnotationAssertion( "DZGWFCGJZKJUFP-UHFFFAOYSA-O") AnnotationAssertion( "138.18700") AnnotationAssertion( "138.09134") AnnotationAssertion( "[NH3+]CCc1ccc(O)cc1") AnnotationAssertion( "MetaCyc:TYRAMINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-hydroxyphenyl)ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tyramine") AnnotationAssertion(Annotation( "ChEBI") "tyraminium cation") AnnotationAssertion(Annotation( "ChEBI") "tyraminium(1+)") AnnotationAssertion( "CHEBI:327995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyraminium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyruvic acid) AnnotationAssertion( "A 2-oxo monocarboxylic acid that is the 2-keto derivative of propionic acid. It is a metabolite obtained during glycolysis.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4O3") AnnotationAssertion( "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)") AnnotationAssertion( "LCTONWCANYUPML-UHFFFAOYSA-N") AnnotationAssertion( "88.06206") AnnotationAssertion( "88.01604") AnnotationAssertion( "CC(=O)C(O)=O") AnnotationAssertion( "CHEBI:26466") AnnotationAssertion( "CHEBI:45253") AnnotationAssertion( "CHEBI:8685") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506211") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-17-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-17-3") AnnotationAssertion( "DrugBank:DB00119") AnnotationAssertion( "ECMDB:ECMDB00243") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101087") AnnotationAssertion( "HMDB:HMDB0000243") AnnotationAssertion( "KEGG:C00022") AnnotationAssertion( "KNApSAcK:C00001200") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01060077") AnnotationAssertion( "MetaCyc:PYRUVATE") AnnotationAssertion( "PDBeChem:PYR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11762589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19260671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22150460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506211") AnnotationAssertion( "Wikipedia:Pyruvic_acid") AnnotationAssertion( "YMDB:YMDB00175") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxopropanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "PYRUVIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyruvic acid") AnnotationAssertion(Annotation( "ChEBI") "pyruvic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxopropanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-Oxopropansaeure") AnnotationAssertion(Annotation( "ChemIDplus") "2-Oxopropionsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "2-ketopropionic acid") AnnotationAssertion(Annotation( "ChEBI") "2-oxopropanoic acid") AnnotationAssertion(Annotation( "HMDB") "Acetylformic acid") AnnotationAssertion(Annotation( "ChemIDplus") "BTS") AnnotationAssertion(Annotation( "ChEBI") "Brenztraubensaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CH3COCOOH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyroracemic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetylformic acid") AnnotationAssertion(Annotation( "ChEBI") "acide pyruvique") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Oxopropionsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-ketopropionic acid") AnnotationAssertion( "CHEBI:32816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyruvic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (threoninate) AnnotationAssertion( "0") AnnotationAssertion( "C4H8NO3") AnnotationAssertion( "118.111") AnnotationAssertion( "118.05042") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "threoninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "rel-(2R,3S)-2-amino-3-hydroxybutanoate") AnnotationAssertion(Annotation( "JCBN") "threonine anion") AnnotationAssertion( "CHEBI:32832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "threoninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (threoninium) AnnotationAssertion( "0") AnnotationAssertion( "C4H10NO3") AnnotationAssertion( "120.127") AnnotationAssertion( "120.06607") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "threoninium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "threonine cation") AnnotationAssertion( "CHEBI:32833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "threoninium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-serinate) AnnotationAssertion( "A serinate that is the conjugate base of L-serine, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-REOHCLBHSA-M") AnnotationAssertion( "104.08468") AnnotationAssertion( "104.03532") AnnotationAssertion( "N[C@@H](CO)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4372751") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324693") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-serinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-hydroxypropanoate") AnnotationAssertion(Annotation( "JCBN") "L-serine anion") AnnotationAssertion( "CHEBI:32836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-serinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-serinium) AnnotationAssertion( "A serinium that is the conjugate acid of L-serine, obtained by protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-REOHCLBHSA-O") AnnotationAssertion( "106.10056") AnnotationAssertion( "106.04987") AnnotationAssertion( "[NH3+][C@@H](CO)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-serinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-2-hydroxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "L-serine cation") AnnotationAssertion( "CHEBI:32837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-serinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-serinate) AnnotationAssertion( "The D-enantiomer of serinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-UWTATZPHSA-M") AnnotationAssertion( "104.08468") AnnotationAssertion( "104.03532") AnnotationAssertion( "N[C@H](CO)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:745975") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-serinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-hydroxypropanoate") AnnotationAssertion(Annotation( "JCBN") "D-serine anion") AnnotationAssertion( "CHEBI:32840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-serinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-serinium) AnnotationAssertion( "The D-enantiomer of serinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-UWTATZPHSA-O") AnnotationAssertion( "106.10056") AnnotationAssertion( "106.04987") AnnotationAssertion( "[NH3+][C@H](CO)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-serinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-2-hydroxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "D-serine cation") AnnotationAssertion( "CHEBI:32841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-serinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of serine.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1") AnnotationAssertion( "MTCFGRXMJLQNBG-UHFFFAOYSA-M") AnnotationAssertion( "104.08468") AnnotationAssertion( "104.03532") AnnotationAssertion( "NC(CO)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324692") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "serinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-hydroxypropanoate") AnnotationAssertion(Annotation( "JCBN") "serine anion") AnnotationAssertion( "CHEBI:32845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of serine.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1") AnnotationAssertion( "MTCFGRXMJLQNBG-UHFFFAOYSA-O") AnnotationAssertion( "106.10056") AnnotationAssertion( "106.04987") AnnotationAssertion( "[NH3+]C(CO)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1925675") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "serinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-2-hydroxyethanaminium") AnnotationAssertion(Annotation( "JCBN") "serine cation") AnnotationAssertion( "CHEBI:32846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valinate) AnnotationAssertion( "The L-enantiomer of valinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-BYPYZUCNSA-M") AnnotationAssertion( "116.13844") AnnotationAssertion( "116.07170") AnnotationAssertion( "CC(C)[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3933569") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325409") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-valinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-methylbutanoate") AnnotationAssertion(Annotation( "JCBN") "L-valine anion") AnnotationAssertion( "CHEBI:32851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valinium) AnnotationAssertion( "The L-enantiomer of valinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-BYPYZUCNSA-O") AnnotationAssertion( "118.15432") AnnotationAssertion( "118.08626") AnnotationAssertion( "CC(C)[C@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-valinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S)-1-carboxy-2-methylpropan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "L-valine cation") AnnotationAssertion( "CHEBI:32852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-valinate) AnnotationAssertion( "The D-enantiomer of valinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-SCSAIBSYSA-M") AnnotationAssertion( "116.13844") AnnotationAssertion( "116.07170") AnnotationAssertion( "CC(C)[C@@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325408") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-valinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-amino-3-methylbutanoate") AnnotationAssertion(Annotation( "JCBN") "D-valine anion") AnnotationAssertion( "CHEBI:32855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-valinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-valinium) AnnotationAssertion( "The D-enantiomer of valinium.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-SCSAIBSYSA-O") AnnotationAssertion( "118.15432") AnnotationAssertion( "118.08626") AnnotationAssertion( "CC(C)[C@@H]([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-valinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R)-1-carboxy-2-methylpropan-1-aminium") AnnotationAssertion(Annotation( "JCBN") "D-valine cation") AnnotationAssertion( "CHEBI:32856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-valinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valinate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1") AnnotationAssertion( "KZSNJWFQEVHDMF-UHFFFAOYSA-M") AnnotationAssertion( "116.13844") AnnotationAssertion( "116.07170") AnnotationAssertion( "CC(C)C(N)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49876") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "valinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-amino-3-methylbutanoate") AnnotationAssertion(Annotation( "IUPAC") "val(-)") AnnotationAssertion(Annotation( "JCBN") "valine anion") AnnotationAssertion( "CHEBI:32859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cabergoline) AnnotationAssertion( "An N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C26H37N5O2") AnnotationAssertion( "InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1") AnnotationAssertion( "KORNTPPJEAJQIU-KJXAQDMKSA-N") AnnotationAssertion( "451.60430") AnnotationAssertion( "451.29473") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6020775") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81409-90-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81409-90-7") AnnotationAssertion( "DrugBank:DB00248") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:460") AnnotationAssertion( "HMDB:HMDB0014393") AnnotationAssertion( "KEGG:C08187") AnnotationAssertion( "KEGG:D00987") AnnotationAssertion( "LINCS:LSM-3939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23110560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23743769") AnnotationAssertion( "Patent:BE888243") AnnotationAssertion( "Patent:US4526892") AnnotationAssertion( "VSDB:1830") AnnotationAssertion( "Wikipedia:Cabergoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cabergoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide") AnnotationAssertion(Annotation( "ChEBI") "(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea") AnnotationAssertion(Annotation( "ChEBI") "1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea") AnnotationAssertion(Annotation( "ChEBI") "1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cabergolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cabergoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cabergolinum") AnnotationAssertion( "CHEBI:3286") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cabergoline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valinium) AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1") AnnotationAssertion( "KZSNJWFQEVHDMF-UHFFFAOYSA-O") AnnotationAssertion( "118.15432") AnnotationAssertion( "118.08626") AnnotationAssertion( "CC(C)C([NH3+])C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1651060") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "valinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-carboxy-2-methylpropan-1-aminium") AnnotationAssertion(Annotation( "IUPAC") "H2val(+)") AnnotationAssertion(Annotation( "JCBN") "valine cation") AnnotationAssertion( "CHEBI:32860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-prolinate) AnnotationAssertion( "An optically active form of prolinate having L-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-BYPYZUCNSA-M") AnnotationAssertion( "114.12250") AnnotationAssertion( "114.05605") AnnotationAssertion( "[O-]C(=O)[C@@H]1CCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4307988") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82610") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4307988") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-prolinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-pyrrolidine-2-carboxylate") AnnotationAssertion(Annotation( "JCBN") "L-proline anion") AnnotationAssertion( "CHEBI:32862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-prolinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary amine) AnnotationAssertion( "A compound formally derived from ammonia by replacing two hydrogen atoms by hydrocarbyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "HNR2") AnnotationAssertion( "15.01460") AnnotationAssertion( "15.01090") AnnotationAssertion( "[H]N([*])[*]") AnnotationAssertion( "CHEBI:26618") AnnotationAssertion( "CHEBI:9078") AnnotationAssertion( "KEGG:C02324") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Secondary amine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "secondary amines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "R2NH") AnnotationAssertion(Annotation( "ChEBI") "sekundaeres Amin") AnnotationAssertion( "CHEBI:32863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary amine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-prolinium) AnnotationAssertion( "An optically active form of prolinium having L-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-BYPYZUCNSA-O") AnnotationAssertion( "116.13840") AnnotationAssertion( "116.07060") AnnotationAssertion( "OC(=O)[C@@H]1CCC[NH2+]1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363493") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-prolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-carboxypyrrolidinium") AnnotationAssertion(Annotation( "JCBN") "L-proline cation") AnnotationAssertion( "CHEBI:32864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-prolinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-prolino group) AnnotationAssertion( "0") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "114.12250") AnnotationAssertion( "114.05550") AnnotationAssertion( "O=C(O)[C@@H]1CCCN1*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-carboxypyrrolidin-1-yl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "-Pro") AnnotationAssertion(Annotation( "JCBN") "L-prolino") AnnotationAssertion( "CHEBI:32866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-prolino group") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-prolinate) AnnotationAssertion( "An optically active form of prolinate having D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-SCSAIBSYSA-M") AnnotationAssertion( "114.12250") AnnotationAssertion( "114.05605") AnnotationAssertion( "[O-]C(=O)[C@H]1CCCN1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:533350") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-prolinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-pyrrolidine-2-carboxylate") AnnotationAssertion(Annotation( "JCBN") "D-proline anion") AnnotationAssertion( "CHEBI:32867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-prolinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-prolinium) AnnotationAssertion( "An optically active form of prolinium having D-configuration.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-SCSAIBSYSA-O") AnnotationAssertion( "116.13840") AnnotationAssertion( "116.07060") AnnotationAssertion( "OC(=O)[C@H]1CCC[NH2+]1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363492") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-prolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-carboxypyrrolidinium") AnnotationAssertion(Annotation( "JCBN") "D-proline cation") AnnotationAssertion( "CHEBI:32868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-prolinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-prolino group) AnnotationAssertion( "0") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "114.12250") AnnotationAssertion( "114.05550") AnnotationAssertion( "O=C(O)[C@H]1CCCN1*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-carboxypyrrolidin-1-yl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "-D-Pro") AnnotationAssertion(Annotation( "JCBN") "D-prolino") AnnotationAssertion( "CHEBI:32870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-prolino group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prolinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of proline, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1") AnnotationAssertion( "ONIBWKKTOPOVIA-UHFFFAOYSA-M") AnnotationAssertion( "114.12256") AnnotationAssertion( "114.05605") AnnotationAssertion( "[O-]C(=O)C1CCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5387795") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50151") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5387795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prolinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "pro(-)") AnnotationAssertion(Annotation( "JCBN") "proline anion") AnnotationAssertion(Annotation( "IUPAC") "pyrrolidine-2-carboxylate") AnnotationAssertion( "CHEBI:32871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prolinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prolinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H10NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1") AnnotationAssertion( "ONIBWKKTOPOVIA-UHFFFAOYSA-O") AnnotationAssertion( "116.13840") AnnotationAssertion( "116.07060") AnnotationAssertion( "OC(=O)C1CCC[NH2+]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-carboxypyrrolidinium") AnnotationAssertion(Annotation( "IUPAC") "H2pro(+)") AnnotationAssertion(Annotation( "JCBN") "proline cation") AnnotationAssertion( "CHEBI:32872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prolinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prolino group) AnnotationAssertion( "0") AnnotationAssertion( "C5H8NO2") AnnotationAssertion( "114.12256") AnnotationAssertion( "114.05550") AnnotationAssertion( "O=C(O)C1CCCN1*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-carboxypyrrolidin-1-yl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "prolino") AnnotationAssertion( "CHEBI:32873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prolino group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tertiary amine) AnnotationAssertion( "A compound formally derived from ammonia by replacing three hydrogen atoms by hydrocarbyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "NR3") AnnotationAssertion( "14.00670") AnnotationAssertion( "14.00307") AnnotationAssertion( "[*]N([*])[*]") AnnotationAssertion( "CHEBI:26879") AnnotationAssertion( "CHEBI:9458") AnnotationAssertion( "KEGG:C02196") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tertiary amine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tertiary amines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "R3N") AnnotationAssertion(Annotation( "ChEBI") "tertiaeres Amin") AnnotationAssertion( "CHEBI:32876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary amine") SubClassOf( ) SubClassOf( ) # Class: (primary amine) AnnotationAssertion( "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group.") AnnotationAssertion( "0") AnnotationAssertion( "H2NR") AnnotationAssertion( "16.02260") AnnotationAssertion( "16.01872") AnnotationAssertion( "N[*]") AnnotationAssertion( "CHEBI:26263") AnnotationAssertion( "CHEBI:26265") AnnotationAssertion( "CHEBI:8407") AnnotationAssertion( "CHEBI:8409") AnnotationAssertion( "KEGG:C00375") AnnotationAssertion( "KEGG:C00893") AnnotationAssertion( "KEGG:C02580") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Primary amine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "primary amines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Primary monoamine") AnnotationAssertion(Annotation( "IUPAC") "R-NH2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RCH2NH2") AnnotationAssertion(Annotation( "ChEBI") "primaeres Amin") AnnotationAssertion( "CHEBI:32877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary amine") SubClassOf( ) SubClassOf( ) # Class: (alkene) AnnotationAssertion( "An acyclic branched or unbranched hydrocarbon having one carbon-carbon double bond and the general formula CnH2n. Acyclic branched or unbranched hydrocarbons having more than one double bond are alkadienes, alkatrienes, etc.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2R2") AnnotationAssertion( "26.037") AnnotationAssertion( "26.01565") AnnotationAssertion( "CHEBI:22320") AnnotationAssertion( "CHEBI:2581") AnnotationAssertion( "KEGG:C01372") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkenes") AnnotationAssertion(Annotation( "ChEBI") "olefin") AnnotationAssertion( "CHEBI:32878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkene") SubClassOf( ) # Class: (propane) AnnotationAssertion( "0") AnnotationAssertion( "C3H8") AnnotationAssertion( "InChI=1S/C3H8/c1-3-2/h3H2,1-2H3") AnnotationAssertion( "ATUOYWHBWRKTHZ-UHFFFAOYSA-N") AnnotationAssertion( "44.09562") AnnotationAssertion( "44.06260") AnnotationAssertion( "CCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730718") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-98-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-98-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25044") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane") AnnotationAssertion(Annotation( "UniProt") "propane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-CH2-CH3") AnnotationAssertion(Annotation( "ChEBI") "E944") AnnotationAssertion(Annotation( "ChEBI") "Propan") AnnotationAssertion( "CHEBI:32879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-hexachlorocyclohexane) AnnotationAssertion( "0") AnnotationAssertion( "C6H6Cl6") AnnotationAssertion( "InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+") AnnotationAssertion( "JLYXXMFPNIAWKQ-GNIYUCBRSA-N") AnnotationAssertion( "290.82804") AnnotationAssertion( "287.86007") AnnotationAssertion( "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl") AnnotationAssertion( "CHEBI:10567") AnnotationAssertion( "CHEBI:24184") AnnotationAssertion( "CHEBI:6473") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907337") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:55963-79-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-89-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-89-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-89-9") AnnotationAssertion( "DrugBank:DB00431") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1583") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2179629") AnnotationAssertion( "KEGG:C06595") AnnotationAssertion( "KEGG:C07075") AnnotationAssertion( "KEGG:D00360") AnnotationAssertion( "PPDB:370") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0141") AnnotationAssertion( "VSDB:370") AnnotationAssertion( "Wikipedia:Lindane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-Hexachlorocyclohexane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-hexachlorocyclohexane") AnnotationAssertion(Annotation( "UniProt") "gamma-hexachlorocyclohexane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane") AnnotationAssertion(Annotation( "IUPAC") "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3,4,5,6-Hexachlorocyclohexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzene hexachloride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Kwell") AnnotationAssertion(Annotation( "ChEBI") "Lindan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lindane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-1,2,3,4,5,6-hexachlorocyclohexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "gamma-BHC") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-BHC") AnnotationAssertion(Annotation( "ChEBI") "gamma-HCH") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-HCH") AnnotationAssertion(Annotation( "ChEBI") "gamma-Hexachlorzyklohexan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-benzene hexachloride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-lindane") AnnotationAssertion( "CHEBI:32888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-hexachlorocyclohexane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonane) AnnotationAssertion( "A straight chain alkane composed of 9 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C9H20") AnnotationAssertion( "InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3") AnnotationAssertion( "BKIMMITUMNQMOS-UHFFFAOYSA-N") AnnotationAssertion( "128.25510") AnnotationAssertion( "128.15650") AnnotationAssertion( "CCCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1696917") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-84-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-84-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240576") AnnotationAssertion( "HMDB:HMDB0029595") AnnotationAssertion( "KNApSAcK:C00034882") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23822267") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696917") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nonane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]7-CH3") AnnotationAssertion(Annotation( "ChEBI") "Nonan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-nonane") AnnotationAssertion( "CHEBI:32892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (baccatin III) AnnotationAssertion( "A tetracyclic diterpenoid isolated from plant species of the genus Taxus.") AnnotationAssertion( "0") AnnotationAssertion( "C31H38O11") AnnotationAssertion( "InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1") AnnotationAssertion( "OVMSOCFBDVBLFW-VHLOTGQHSA-N") AnnotationAssertion( "586.62682") AnnotationAssertion( "586.24141") AnnotationAssertion( "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C") AnnotationAssertion( "CHEBI:13870") AnnotationAssertion( "CHEBI:29546") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1445625") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27548-93-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27548-93-2") AnnotationAssertion( "KEGG:C11900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23265441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24403190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24696551") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1445625") AnnotationAssertion( "Wikipedia:Baccatin_III") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Baccatin III") AnnotationAssertion(Annotation( "UniProt") "baccatin III") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "[2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one") AnnotationAssertion( "CHEBI:32898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "baccatin III") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cetylpyridinium) AnnotationAssertion( "+1") AnnotationAssertion( "C21H38N") AnnotationAssertion( "InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1") AnnotationAssertion( "NEUSVAOJNUQRTM-UHFFFAOYSA-N") AnnotationAssertion( "304.53316") AnnotationAssertion( "304.29988") AnnotationAssertion( "CCCCCCCCCCCCCCCC[n+]1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1431415") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7773-52-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3083") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:342398") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hexadecylpyridinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-hexadecylpyridinium") AnnotationAssertion( "CHEBI:32914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cetylpyridinium") SubClassOf( ) # Class: (octadecane) AnnotationAssertion( "A straight-chain alkane carrying 18 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C18H38") AnnotationAssertion( "InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3") AnnotationAssertion( "RZJRJXONCZWCBN-UHFFFAOYSA-N") AnnotationAssertion( "254.49430") AnnotationAssertion( "254.29735") AnnotationAssertion( "CCCCCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1740138") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:593-45-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:593-45-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:263389") AnnotationAssertion( "KNApSAcK:C00030879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9842728") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1740138") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]16-CH3") AnnotationAssertion(Annotation( "ChEBI") "Oktadekan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octadecane") AnnotationAssertion( "CHEBI:32926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octacosane) AnnotationAssertion( "A straight-chain alkane containing 28 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C28H58") AnnotationAssertion( "InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3") AnnotationAssertion( "ZYURHZPYMFLWSH-UHFFFAOYSA-N") AnnotationAssertion( "394.76010") AnnotationAssertion( "394.45385") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1770570") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:630-02-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:630-02-4") AnnotationAssertion( "KNApSAcK:C00034614") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000580") AnnotationAssertion( "MetaCyc:CPD-9765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17328933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22263592") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1770570") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octacosane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]26-CH3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-octacosane") AnnotationAssertion( "CHEBI:32943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octacosane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amine) AnnotationAssertion( "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups.") AnnotationAssertion( "CHEBI:13814") AnnotationAssertion( "CHEBI:22474") AnnotationAssertion( "CHEBI:2641") AnnotationAssertion( "KEGG:C00706") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Amin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Substituted amine") AnnotationAssertion( "CHEBI:32952") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amine") SubClassOf( ) # Class: (sodium acetate) AnnotationAssertion( "0") AnnotationAssertion( "C2H3NaO2") AnnotationAssertion( "InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1") AnnotationAssertion( "VMHLLURERBWHNL-UHFFFAOYSA-M") AnnotationAssertion( "82.03379") AnnotationAssertion( "82.00307") AnnotationAssertion( "[Na+].CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3595639") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-09-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:20502") AnnotationAssertion( "Wikipedia:Sodium_Acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Natriumazetat") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "anhydrous sodium acetate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium acetate anhydrous") AnnotationAssertion( "CHEBI:32954") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (epoxide) AnnotationAssertion( "Any cyclic ether in which the oxygen atom forms part of a 3-membered ring.") AnnotationAssertion( "0") AnnotationAssertion( "C2OR4") AnnotationAssertion( "40.02080") AnnotationAssertion( "39.99491") AnnotationAssertion( "[*]C1([*])OC1([*])[*]") AnnotationAssertion( "CHEBI:13828") AnnotationAssertion( "CHEBI:23930") AnnotationAssertion( "CHEBI:4812") AnnotationAssertion( "KEGG:C00722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10891060") AnnotationAssertion( "Wikipedia:Epoxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Epoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "epoxides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkene oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Olefin oxide") AnnotationAssertion(Annotation( "UniProt") "an epoxide") AnnotationAssertion(Annotation( "ChEBI") "epoxides") AnnotationAssertion( "CHEBI:32955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epoxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ornithinate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H11N2O2") AnnotationAssertion( "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1") AnnotationAssertion( "AHLPHDHHMVZTML-UHFFFAOYSA-M") AnnotationAssertion( "131.15312") AnnotationAssertion( "131.08260") AnnotationAssertion( "NCCCC(N)C([O-])=O") AnnotationAssertion( "CHEBI:11448") AnnotationAssertion( "CHEBI:19370") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1242186") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-diaminopentanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ornithinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "ornithine anion") AnnotationAssertion( "CHEBI:32964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornithinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-aminoethanesulfonate) AnnotationAssertion( "A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H6NO3S") AnnotationAssertion( "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1") AnnotationAssertion( "XOAAWQZATWQOTB-UHFFFAOYSA-M") AnnotationAssertion( "124.13998") AnnotationAssertion( "124.00739") AnnotationAssertion( "NCCS([O-])(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3588289") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoethanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-aminoethanesulfonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amide) AnnotationAssertion( "An amide is a derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group.") AnnotationAssertion( "CHEBI:22473") AnnotationAssertion( "CHEBI:2633") AnnotationAssertion( "KEGG:C00241") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:32988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amide") SubClassOf( ) # Class: (diphosphate(1-)) AnnotationAssertion( "A monovalent inorganic anion obtained by deprotonation of one of the phosphate OH groups in diphosphoric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "H3O7P2") AnnotationAssertion( "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1") AnnotationAssertion( "XPPKVPWEQAFLFU-UHFFFAOYSA-M") AnnotationAssertion( "176.96714") AnnotationAssertion( "176.93595") AnnotationAssertion( "OP(O)(=O)OP(O)([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185086") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydrogen diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3P2O7(-)") AnnotationAssertion( "CHEBI:33017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphosphate(3-)) AnnotationAssertion( "A trivalent inorganic anion obtained by removal of all three protons from diphosphoric acid.") AnnotationAssertion( "-3") AnnotationAssertion( "HO7P2") AnnotationAssertion( "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3") AnnotationAssertion( "XPPKVPWEQAFLFU-UHFFFAOYSA-K") AnnotationAssertion( "174.95126") AnnotationAssertion( "174.92140") AnnotationAssertion( "OP([O-])(=O)OP([O-])([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:185088") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HP2O7(3-)") AnnotationAssertion(Annotation( "UniProt") "diphosphate") AnnotationAssertion( "CHEBI:33019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphate(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcitonin) AnnotationAssertion( "A 32-membered heterodetic cyclic peptide comprising the sequence Cys-Ser-Asn-Leu-Ser-Thr-Cys-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2 cyclised by a disulfide bridge between the two Cys residues at positions 1 and 7.") AnnotationAssertion( "0") AnnotationAssertion( "C145H240N44O48S2") AnnotationAssertion( "InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1") AnnotationAssertion( "BBBFJLBPOGFECG-VJVYQDLKSA-N") AnnotationAssertion( "3431.85300") AnnotationAssertion( "3429.71331") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:47931-85-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:47931-85-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9007-12-9") AnnotationAssertion( "DrugBank:DB00017") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2989") AnnotationAssertion( "KEGG:C06865") AnnotationAssertion( "KEGG:D00249") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8186880") AnnotationAssertion( "Wikipedia:Calcitonin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcitonin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-yl]carbonyl}-L-valyl-L-leucylglycyl-L-lysyl-L-leucyl-L-seryl-L-glutaminyl-L-alpha-glutamyl-L-leucyl-L-histidyl-L-lysyl-L-leucyl-L-glutaminyl-L-threonyl-L-tyrosyl-L-prolyl-L-arginyl-L-threonyl-L-asparaginyl-L-threonylglycyl-L-serylglycyl-L-threonyl-L-prolinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcitonin, salmon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cibacalcin") AnnotationAssertion(Annotation( "ChemIDplus") "Salmon calcitonin") AnnotationAssertion(Annotation( "ChemIDplus") "Salmon calcitonin-(1-32)") AnnotationAssertion(Annotation( "DrugBank") "Salmotonin") AnnotationAssertion(Annotation( "ChemIDplus") "Thyrocalcitonin (salmon)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "calcitonin") AnnotationAssertion(Annotation( "ChEBI") "cyclo-[Cys-Ser-Asn-Leu-Ser-Thr-Cys]-Val-Leu-Gly-Lys-Leu-Ser-Gln-Glu-Leu-His-Lys-Leu-Gln-Thr-Tyr-Pro-Arg-Thr-Asn-Thr-Gly-Ser-Gly-Thr-Pro-NH2") AnnotationAssertion( "CHEBI:3306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcitonin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium gluconate) AnnotationAssertion( "The calcium salt of D-gluconic acid.") AnnotationAssertion( "InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1") AnnotationAssertion( "NEEHYRZPVYRGPP-IYEMJOQQSA-L") AnnotationAssertion( "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:299-28-5") AnnotationAssertion( "Chemspider:8932") AnnotationAssertion( "DrugBank:DB11126") AnnotationAssertion( "FooDB:FDB001981") AnnotationAssertion( "KEGG:C08133") AnnotationAssertion( "KEGG:D00935") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6897563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28390833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28943828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29804426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29927835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30115381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30127880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30341646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30591339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30673128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31083901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31274899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31400150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32188492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32944434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32952031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33145844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33737602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33781234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33865576") AnnotationAssertion( "Wikipedia:Calcium_gluconate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium di(D-gluconate)") AnnotationAssertion(Annotation( "ChemIDplus") "calcium gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D-gluconic acid calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "D-gluconic acid, calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "calcium D-gluconate") AnnotationAssertion(Annotation( "IUPAC") "calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)") AnnotationAssertion(Annotation( "ChemIDplus") "gluconate de calcium") AnnotationAssertion(Annotation( "ChemIDplus") "gluconato di calcio") AnnotationAssertion(Annotation( "ChemIDplus") "gluconic acid calcium salt") AnnotationAssertion(Annotation( "ChemIDplus") "gluconic acid, calcium salt") AnnotationAssertion( "CHEBI:3309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium gluconate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium acetate) AnnotationAssertion( "The calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6CaO4") AnnotationAssertion( "InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2") AnnotationAssertion( "VSGNNIFQASZAOI-UHFFFAOYSA-L") AnnotationAssertion( "158.16600") AnnotationAssertion( "157.98920") AnnotationAssertion( "[Ca++].CC([O-])=O.CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3692527") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62-54-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:62-54-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:62-54-4") AnnotationAssertion( "DrugBank:DB00258") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:22320") AnnotationAssertion( "KEGG:D00931") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium diacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ca(OAc)2") AnnotationAssertion(Annotation( "ChemIDplus") "acetate of lime") AnnotationAssertion(Annotation( "ChemIDplus") "brown acetate of lime") AnnotationAssertion(Annotation( "ChEBI") "calcium ethanoate") AnnotationAssertion(Annotation( "ChEBI") "calcium(II) acetate") AnnotationAssertion(Annotation( "ChemIDplus") "gray acetate of lime") AnnotationAssertion(Annotation( "ChemIDplus") "lime acetate") AnnotationAssertion(Annotation( "ChemIDplus") "lime pyrolignite") AnnotationAssertion( "CHEBI:3310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium carbonate) AnnotationAssertion( "A calcium salt with formula CCaO3.") AnnotationAssertion( "0") AnnotationAssertion( "CCaO3") AnnotationAssertion( "CO3.Ca") AnnotationAssertion( "InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2") AnnotationAssertion( "VTYYLEPIZMXCLO-UHFFFAOYSA-L") AnnotationAssertion( "100.087") AnnotationAssertion( "99.94733") AnnotationAssertion( "[Ca+2].C(=O)([O-])[O-]") AnnotationAssertion( "BPDB:108") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:471-34-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:471-34-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:471-34-1") AnnotationAssertion( "DrugBank:DB06724") AnnotationAssertion( "KEGG:C08129") AnnotationAssertion( "KEGG:D00932") AnnotationAssertion( "PPDB:108") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8008338") AnnotationAssertion( "Wikipedia:Calcium_carbonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium trioxidocarbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CaCO3") AnnotationAssertion(Annotation( "ChEBI") "Calciumcarbonat") AnnotationAssertion(Annotation( "ChEBI") "E 170") AnnotationAssertion(Annotation( "ChEBI") "Kalziumkarbonat") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Precipitated calcium carbonate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium carbonate (1:1)") AnnotationAssertion(Annotation( "ChEBI") "carbonate de calcium") AnnotationAssertion(Annotation( "ChEBI") "carbonato de calcio") AnnotationAssertion(Annotation( "ChemIDplus") "carbonic acid calcium salt (1:1)") AnnotationAssertion(Annotation( "ChEBI") "kohlensaurer Kalk") AnnotationAssertion( "CHEBI:3311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium carbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boric acid) AnnotationAssertion( "0") AnnotationAssertion( "BH3O3") AnnotationAssertion( "InChI=1S/BH3O3/c2-1(3)4/h2-4H") AnnotationAssertion( "KGBXLFKZBHKPEV-UHFFFAOYSA-N") AnnotationAssertion( "61.83302") AnnotationAssertion( "62.01752") AnnotationAssertion( "[H]OB(O[H])O[H]") AnnotationAssertion( "CHEBI:22911") AnnotationAssertion( "CHEBI:31299") AnnotationAssertion( "CHEBI:41248") AnnotationAssertion( "BPDB:2136") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10043-35-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10043-35-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10043-35-3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11113-50-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3035") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1585") AnnotationAssertion( "KEGG:C12486") AnnotationAssertion( "KEGG:D01089") AnnotationAssertion( "MolBase:1644") AnnotationAssertion( "PDBeChem:BO3") AnnotationAssertion( "PPDB:2136") AnnotationAssertion(Annotation( "PDBeChem") "BORIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Boric acid") AnnotationAssertion(Annotation( "IUPAC") "boric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidoboron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "B(OH)3") AnnotationAssertion(Annotation( "IUPAC") "H3BO3") AnnotationAssertion(Annotation( "MolBase") "[B(OH)3]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "boron trihydroxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "orthoboric acid") AnnotationAssertion( "CHEBI:33118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium dichloride) AnnotationAssertion( "0") AnnotationAssertion( "CaCl2") AnnotationAssertion( "InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2") AnnotationAssertion( "UXVMQQNJUSDDNG-UHFFFAOYSA-L") AnnotationAssertion( "110.98340") AnnotationAssertion( "109.90030") AnnotationAssertion( "[Cl-].[Cl-].[Ca++]") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607339542") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10043-52-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10043-52-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10043-52-4") AnnotationAssertion( "DrugBank:DB01164") AnnotationAssertion( "FooDB:FDB015404") AnnotationAssertion( "HMDB:HMDB0303526") AnnotationAssertion( "KEGG:C08130") AnnotationAssertion( "MetaCyc:CPD0-1589") AnnotationAssertion( "MolBase:1869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11057678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13333715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32018153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32441097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34618995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34981086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35159430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35159592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35200459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35260323") AnnotationAssertion( "PPDB:109") AnnotationAssertion( "Wikipedia:Calcium_Chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium dichloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CaCl2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium chloride anhydrous") AnnotationAssertion(Annotation( "MolBase") "[CaCl2]") AnnotationAssertion(Annotation( "ChemIDplus") "calcium chloride anhydrous") AnnotationAssertion( "CHEBI:3312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium dichloride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfadiazinate) AnnotationAssertion( "-1") AnnotationAssertion( "C10H9N4O2S") AnnotationAssertion( "InChI=1S/C10H9N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2/q-1") AnnotationAssertion( "SEJJCMKIFGUACV-UHFFFAOYSA-N") AnnotationAssertion( "249.26900") AnnotationAssertion( "249.04517") AnnotationAssertion( "Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4148387") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:332468") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfadiazinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium hydroxide) AnnotationAssertion( "0") AnnotationAssertion( "AlH3O3") AnnotationAssertion( "H3AlO3") AnnotationAssertion( "InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3") AnnotationAssertion( "WNROFYMDJYEPJX-UHFFFAOYSA-K") AnnotationAssertion( "78.00356") AnnotationAssertion( "77.98976") AnnotationAssertion( "[H]O[Al](O[H])O[H]") AnnotationAssertion( "CHEBI:30193") AnnotationAssertion( "CHEBI:31195") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21645-51-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21645-51-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:21645-51-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4250") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:22216") AnnotationAssertion( "KEGG:C13391") AnnotationAssertion( "KEGG:D02859") AnnotationAssertion( "Wikipedia:Aluminum_Hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(3+) hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(III) hydroxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidoaluminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Al(OH)3") AnnotationAssertion(Annotation( "ChEBI") "Aluminiumhydroxid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aluminum hydroxide") AnnotationAssertion( "CHEBI:33130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium hydroxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium glucoheptonate) AnnotationAssertion( "The calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C14H26CaO16") AnnotationAssertion( "InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1") AnnotationAssertion( "FATUQANACHZLRT-KMRXSBRUSA-L") AnnotationAssertion( "490.42500") AnnotationAssertion( "490.08468") AnnotationAssertion( "[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29039-00-7") AnnotationAssertion( "DrugBank:DB00326") AnnotationAssertion( "KEGG:D00934") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "calcium (2xi)-D-gluco-heptonate (1:2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "calcii glucoheptonas") AnnotationAssertion(Annotation( "ChEBI") "calcium (2xi)-D-gluco-heptonate") AnnotationAssertion(Annotation( "ChEBI") "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]") AnnotationAssertion(Annotation( "ChEBI") "calcium bis[(2xi)-D-glycero-D-ido-heptonate]") AnnotationAssertion(Annotation( "IUPAC") "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]") AnnotationAssertion(Annotation( "KEGG_DRUG") "calcium gluceptate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "calcium glucoheptonate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium glucoheptonate (1:2)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glucoheptonate de calcium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glucoheptonato calcico") AnnotationAssertion( "CHEBI:3314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium glucoheptonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazolium) AnnotationAssertion( "+1") AnnotationAssertion( "C3H5N2") AnnotationAssertion( "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1") AnnotationAssertion( "WTKZEGDFNFYCGP-UHFFFAOYSA-O") AnnotationAssertion( "69.08528") AnnotationAssertion( "69.04472") AnnotationAssertion( "c1c[nH][nH+]c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1560992") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6917432") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323116") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-pyrazol-2-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2pz(+)") AnnotationAssertion( "CHEBI:33140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boron oxoacid) AnnotationAssertion(Annotation( "ChEBI") "boron oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "boron oxoacids") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of boron") AnnotationAssertion( "CHEBI:33145") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron oxoacid") SubClassOf( ) SubClassOf( ) # Class: (vanadyl sulfate) AnnotationAssertion( "0") AnnotationAssertion( "O5SV") AnnotationAssertion( "InChI=1S/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2") AnnotationAssertion( "UUUGYDOQQLOJQA-UHFFFAOYSA-L") AnnotationAssertion( "163.00450") AnnotationAssertion( "162.89060") AnnotationAssertion( "O=[V++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27774-13-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:18096") AnnotationAssertion( "Wikipedia:Vanadyl_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxidovanadium(2+) sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxovanadium(2+) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "oxo[sulfato(2-)-O]-vanadium") AnnotationAssertion(Annotation( "ChemIDplus") "oxo[sulfato(2-)-kappaO]-vanadium") AnnotationAssertion(Annotation( "ChemIDplus") "vanadic sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "vanadin(IV) oxide sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "vanadium oxide sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "vanadium oxysulfate") AnnotationAssertion( "CHEBI:33146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadyl sulfate") SubClassOf( ) SubClassOf( ) # Class: (sodium iodide) AnnotationAssertion( "A metal iodide salt with a Na(+) counterion.") AnnotationAssertion( "0") AnnotationAssertion( "INa") AnnotationAssertion( "InChI=1S/HI.Na/h1H;/q;+1/p-1") AnnotationAssertion( "FVAUCKIRQBBSSJ-UHFFFAOYSA-M") AnnotationAssertion( "149.89424") AnnotationAssertion( "149.89424") AnnotationAssertion( "[Na+].[I-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-82-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7681-82-5") AnnotationAssertion(Annotation( "Beilstein") "Gmelin:13715") AnnotationAssertion( "KEGG:C14042") AnnotationAssertion( "KEGG:D04874") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium iodide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NaI") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium monoiodide") AnnotationAssertion( "CHEBI:33167") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium iodide") SubClassOf( ) SubClassOf( ) # Class: (benzimidazolide) AnnotationAssertion( "-1") AnnotationAssertion( "C7H5N2") AnnotationAssertion( "InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1") AnnotationAssertion( "KLTWGRFNJPLFDA-UHFFFAOYSA-N") AnnotationAssertion( "117.12808") AnnotationAssertion( "117.04582") AnnotationAssertion( "c1ccc2[n-]cnc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904522") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326519") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzimidazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "bim") AnnotationAssertion(Annotation( "IUPAC") "bzim") AnnotationAssertion( "CHEBI:33173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazolide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-gluconic acid) AnnotationAssertion( "A gluconic acid having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O7") AnnotationAssertion( "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1") AnnotationAssertion( "RGHNJXZEOKUKBD-SQOUGZDYSA-N") AnnotationAssertion( "196.15528") AnnotationAssertion( "196.05830") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O") AnnotationAssertion( "CHEBI:20986") AnnotationAssertion( "CHEBI:4157") AnnotationAssertion( "CHEBI:42715") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726055") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:526-95-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:526-95-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3264") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83545") AnnotationAssertion( "HMDB:HMDB0000625") AnnotationAssertion( "KEGG:C00257") AnnotationAssertion( "KNApSAcK:C00007303") AnnotationAssertion( "MetaCyc:GLUCONATE") AnnotationAssertion( "PDBeChem:GCO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11777404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19577953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20222845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21086198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21424687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21819772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22352719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22541639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22688246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24024763") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726055") AnnotationAssertion( "Wikipedia:Gluconic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Gluconic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-gluconic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Gluconsaeure") AnnotationAssertion(Annotation( "ChEBI") "D-Glukonsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-gluco-Hexonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Dextronic acid") AnnotationAssertion(Annotation( "PDBeChem") "GLUCONIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "Gluconic acid") AnnotationAssertion(Annotation( "HMDB") "Glycogenic acid") AnnotationAssertion(Annotation( "HMDB") "Hexonic acid") AnnotationAssertion(Annotation( "HMDB") "Maltonic acid") AnnotationAssertion( "CHEBI:33198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-gluconic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-thiobarbituric acid) AnnotationAssertion( "A barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4N2O2S") AnnotationAssertion( "InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)") AnnotationAssertion( "RVBUGGBMJDPOST-UHFFFAOYSA-N") AnnotationAssertion( "144.15284") AnnotationAssertion( "143.99935") AnnotationAssertion( "O=C1CC(=O)NC(=S)N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:120663") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:504-17-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18401456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22506924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23411186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23523734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23792287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23832025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23896130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:120663") AnnotationAssertion( "Wikipedia:Thiobarbituric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-thioxodihydropyrimidine-4,6(1H,5H)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "thiobarbituric acid") AnnotationAssertion( "CHEBI:33202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-thiobarbituric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylmercurithiosalicylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C9H10HgO2S") AnnotationAssertion( "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1") AnnotationAssertion( "HXQVQGWHFRNKMS-UHFFFAOYSA-M") AnnotationAssertion( "382.83050") AnnotationAssertion( "384.01079") AnnotationAssertion( "CC[Hg]Sc1ccccc1C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4139322") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148-61-8") AnnotationAssertion( "DrugBank:DB02731") AnnotationAssertion( "LINCS:LSM-5710") AnnotationAssertion( "PDBeChem:EMT") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2-carboxyphenyl)sulfanyl](ethyl)mercury") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-(ETHYLMERCURI-THIO)-BENZOIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "2-(ethylmercuriothio)benzoic acid") AnnotationAssertion(Annotation( "ChEBI") "[(o-carboxyphenyl)thio]ethylmercury") AnnotationAssertion( "CHEBI:33214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylmercurithiosalicylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylmercurithiosalicylate) AnnotationAssertion( "-1") AnnotationAssertion( "C9H9HgO2S") AnnotationAssertion( "InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2") AnnotationAssertion( "HXQVQGWHFRNKMS-UHFFFAOYSA-L") AnnotationAssertion( "381.82256") AnnotationAssertion( "383.00352") AnnotationAssertion( "CC[Hg]Sc1ccccc1C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1675626") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylmercurithiosalicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromane) AnnotationAssertion( "A benzopyran consisting of a pyran ring having a benzene ring ortho-fused across positions 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O") AnnotationAssertion( "InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2") AnnotationAssertion( "VZWXIQHBIQLMPN-UHFFFAOYSA-N") AnnotationAssertion( "134.17510") AnnotationAssertion( "134.07316") AnnotationAssertion( "C1COc2ccccc2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:116150") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:493-08-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:493-08-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:122981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:116150") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-dihydro-2H-chromene") AnnotationAssertion(Annotation( "IUPAC") "chromane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,4-dihydro-2H-1-benzopyran") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydrobenzo[b]pyran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Chroman") AnnotationAssertion( "CHEBI:33224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromane") SubClassOf( ) # Class: (vitamin (role)) AnnotationAssertion( "A biochemical role played by any micronutrient that is an organic compound. Vitamins are present in foods in small amounts and are essential to normal metabolism and biochemical functions, usually as coenzymes. The term \"vitamines\" (from vita + amines) was coined in 1912 by Casimir Funk, who believed that these compounds were amines.") AnnotationAssertion( "CHEBI:10004") AnnotationAssertion( "CHEBI:27305") AnnotationAssertion( "Wikipedia:Vitamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin") AnnotationAssertion(Annotation( "ChEBI") "vitamina") AnnotationAssertion(Annotation( "ChEBI") "vitaminas") AnnotationAssertion(Annotation( "ChEBI") "vitamine") AnnotationAssertion(Annotation( "ChEBI") "vitamines") AnnotationAssertion(Annotation( "ChEBI") "vitamins") AnnotationAssertion(Annotation( "ChEBI") "vitaminum") AnnotationAssertion( "CHEBI:33229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin (role)") SubClassOf( ) SubClassOf( ) # Class: (antitubercular agent) AnnotationAssertion( "A substance that kills or slows the growth of Mycobacterium tuberculosis and is used in the treatment of tuberculosis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antitubercular") AnnotationAssertion(Annotation( "ChEBI") "antitubercular agents") AnnotationAssertion(Annotation( "ChEBI") "antitubercular drug") AnnotationAssertion(Annotation( "ChEBI") "antitubercular drugs") AnnotationAssertion(Annotation( "ChEBI") "tuberculostatic agent") AnnotationAssertion( "CHEBI:33231") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antitubercular agent") SubClassOf( ) # Class: (application) AnnotationAssertion( "Intended use of the molecular entity or part thereof by humans.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "application") SubClassOf( ) # Class: (fundamental particle) AnnotationAssertion( "A particle not known to have substructure.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "elementary particle") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elementary particles") AnnotationAssertion( "CHEBI:33233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fundamental particle") SubClassOf( ) # Class: (vitamin E) AnnotationAssertion( "Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.") AnnotationAssertion( "MetaCyc:Vitamin-E") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33684201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33847203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33896432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34277234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34278890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7898412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7901680") AnnotationAssertion( "Wikipedia:Vitamin_E") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin E") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin E vitamer") AnnotationAssertion(Annotation( "ChEBI") "vitamin E vitamers") AnnotationAssertion(Annotation( "ChEBI") "vitamin-E") AnnotationAssertion(Annotation( "ChEBI") "vitamins E") AnnotationAssertion( "CHEBI:33234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin E") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tocotrienol) AnnotationAssertion( "A tocol in which the hydrocarbon chain at position 2 contains three double bonds.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6829-55-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15671205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18997413") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19981754") AnnotationAssertion( "Wikipedia:Tocotrienol") AnnotationAssertion(Annotation( "ChemIDplus") "tocotrienol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tocotrienols") AnnotationAssertion( "CHEBI:33235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocotrienol") SubClassOf( ) # Class: (monoatomic entity) AnnotationAssertion( "A monoatomic entity is a molecular entity consisting of a single atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic entity") AnnotationAssertion(Annotation( "ChEBI") "monoatomic entities") AnnotationAssertion( "CHEBI:33238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic entity") SubClassOf( ) # Class: (coordination entity) AnnotationAssertion( "An assembly consisting of a central atom (usually metallic) to which is attached a surrounding array of other groups of atoms (ligands).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "coordination entities") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "coordination compounds") AnnotationAssertion( "CHEBI:33240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coordination entity") SubClassOf( ) # Class: (oxoacid derivative) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoacid derivatives") AnnotationAssertion( "CHEBI:33241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxoacid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic hydride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic hydrides") AnnotationAssertion( "CHEBI:33242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic hydride") SubClassOf( ) SubClassOf( ) # Class: (organic fundamental parent) AnnotationAssertion( "An organic fundamental parent is a structure used as a basis for substitutive names in organic nomenclature, containing, in addition to one or more hydrogen atoms, a single atom of an element, a number of atoms (alike or different) linked together to form an unbranched chain, a monocyclic or polycyclic ring system, or a ring assembly or ring/chain system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic fundamental parents") AnnotationAssertion(Annotation( "ChEBI") "organic parent hydrides") AnnotationAssertion( "CHEBI:33245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic fundamental parent") SubClassOf( ) SubClassOf( ) # Class: (inorganic group) AnnotationAssertion( "Any substituent group which does not contain carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic groups") AnnotationAssertion( "CHEBI:33246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic group") SubClassOf( ) # Class: (organic group) AnnotationAssertion( "Any substituent group or skeleton containing carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic groups") AnnotationAssertion( "CHEBI:33247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrocarbyl group) AnnotationAssertion( "A univalent group formed by removing a hydrogen atom from a hydrocarbon.") AnnotationAssertion(Annotation( "IUPAC") "hydrocarbyl group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrocarbyl groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "groupe hydrocarbyle") AnnotationAssertion(Annotation( "IUPAC") "grupo hidrocarbilo") AnnotationAssertion(Annotation( "IUPAC") "grupos hidrocarbilo") AnnotationAssertion( "CHEBI:33248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrocarbyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organyl group) AnnotationAssertion( "Any organic substituent group, regardless of functional type, having one free valence at a carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "organyl group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "organyl groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "groupe organyle") AnnotationAssertion(Annotation( "IUPAC") "grupo organilo") AnnotationAssertion(Annotation( "IUPAC") "grupos organilo") AnnotationAssertion( "CHEBI:33249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organyl group") SubClassOf( ) # Class: (atom) AnnotationAssertion( "A chemical entity constituting the smallest component of an element having the chemical properties of the element.") AnnotationAssertion( "CHEBI:22671") AnnotationAssertion( "CHEBI:23907") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "atom") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "atome") AnnotationAssertion(Annotation( "IUPAC") "atomo") AnnotationAssertion(Annotation( "ChEBI") "atoms") AnnotationAssertion(Annotation( "ChEBI") "atomus") AnnotationAssertion(Annotation( "ChEBI") "element") AnnotationAssertion(Annotation( "ChEBI") "elements") AnnotationAssertion( "CHEBI:33250") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atom") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atomic nucleus) AnnotationAssertion( "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nucleus") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Atomkern") AnnotationAssertion(Annotation( "ChEBI") "Kern") AnnotationAssertion(Annotation( "IUPAC") "noyau") AnnotationAssertion(Annotation( "ChEBI") "noyau atomique") AnnotationAssertion(Annotation( "ChEBI") "nuclei") AnnotationAssertion(Annotation( "IUPAC") "nucleo") AnnotationAssertion(Annotation( "ChEBI") "nucleo atomico") AnnotationAssertion(Annotation( "ChEBI") "nucleus atomi") AnnotationAssertion( "CHEBI:33252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atomic nucleus") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleon) AnnotationAssertion( "Heavy nuclear particle: proton or neutron.") AnnotationAssertion(Annotation( "IUPAC") "nucleon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nucleon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Nukleon") AnnotationAssertion(Annotation( "ChEBI") "Nukleonen") AnnotationAssertion(Annotation( "ChEBI") "nucleons") AnnotationAssertion( "CHEBI:33253") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleon") SubClassOf( ) SubClassOf( ) # Class: (alkylmercury compound) AnnotationAssertion( "0") AnnotationAssertion( "HgR") AnnotationAssertion( "200.599") AnnotationAssertion( "201.97064") AnnotationAssertion( "CHEBI:22336") AnnotationAssertion( "CHEBI:2589") AnnotationAssertion( "KEGG:C01343") AnnotationAssertion( "KEGG:C01886") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkylmercury") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkylmercury ion") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RHg+") AnnotationAssertion(Annotation( "ChEBI") "alkylmercury compounds") AnnotationAssertion( "CHEBI:33255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylmercury compound") SubClassOf( ) # Class: (primary amide) AnnotationAssertion( "A derivative of an oxoacid RkE(=O)l(OH)m (l =/= 0) in which an acidic hydroxy group has been replaced by an amino or substituted amino group.") AnnotationAssertion(Annotation( "IUPAC") "primary amide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "primary amides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary amide") SubClassOf( ) # Class: (secondary amide) AnnotationAssertion( "A derivative of two oxoacids RkE(=O)l(OH)m (l =/= 0) in which two acyl groups are attached to the amino or substituted amino group.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "secondary amide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "secondary amides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33257") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary amide") SubClassOf( ) # Class: (elemental molecular entity) AnnotationAssertion( "A molecular entity all atoms of which have the same atomic number.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "homoatomic entity") AnnotationAssertion(Annotation( "ChEBI") "homoatomic molecular entities") AnnotationAssertion(Annotation( "ChEBI") "homoatomic molecular entity") AnnotationAssertion( "CHEBI:33259") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental molecular entity") SubClassOf( ) # Class: (organosulfur compound) AnnotationAssertion( "An organosulfur compound is a compound containing at least one carbon-sulfur bond.") AnnotationAssertion( "CHEBI:23010") AnnotationAssertion( "CHEBI:25714") AnnotationAssertion( "Wikipedia:Organosulfur_compounds") AnnotationAssertion(Annotation( "ChEBI") "organosulfur compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfur compounds") AnnotationAssertion( "CHEBI:33261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfur compound") SubClassOf( ) SubClassOf( ) # Class: (diatomic nitrogen) AnnotationAssertion( "0") AnnotationAssertion( "N2") AnnotationAssertion( "28.013") AnnotationAssertion( "28.00615") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diatomic nitrogen") SubClassOf( ) # Class: (elemental nitrogen) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental nitrogen") SubClassOf( ) SubClassOf( ) # Class: (polyatomic anion) AnnotationAssertion( "An anion consisting of more than one atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyatomic anions") AnnotationAssertion( "CHEBI:33273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyatomic anion") SubClassOf( ) SubClassOf( ) # Class: (didesmethyl tocotrienol) AnnotationAssertion( "A tocotrienol that is chroman-6-ol substituted by a farnesyl chain at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C25H36O2") AnnotationAssertion( "InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1") AnnotationAssertion( "WSTGHGHPTQPFAP-JMFFIKRNSA-N") AnnotationAssertion( "368.55214") AnnotationAssertion( "368.27153") AnnotationAssertion( "[H][C@@]1(CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8727601") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydro-2-(4,8,12-trimethyltrideca-3'(E),7'(E),11'-trienyl)-2H-1-benzopyran-6-ol") AnnotationAssertion( "CHEBI:33278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "didesmethyl tocotrienol") SubClassOf( ) # Class: (molecular messenger) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chemical messenger") AnnotationAssertion( "CHEBI:33280") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molecular messenger") SubClassOf( ) # Class: (antimicrobial agent) AnnotationAssertion( "A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.") AnnotationAssertion( "CHEBI:22582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12964249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22117953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22439833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22958833") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Antibiotika") AnnotationAssertion(Annotation( "ChEBI") "Antibiotikum") AnnotationAssertion(Annotation( "ChEBI") "antibiotic") AnnotationAssertion(Annotation( "ChEBI") "antibiotics") AnnotationAssertion(Annotation( "IUPAC") "antibiotique") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial agents") AnnotationAssertion(Annotation( "ChEBI") "antimicrobials") AnnotationAssertion(Annotation( "ChEBI") "microbicide") AnnotationAssertion(Annotation( "ChEBI") "microbicides") AnnotationAssertion( "CHEBI:33281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimicrobial agent") SubClassOf( ) # Class: (antibacterial agent) AnnotationAssertion( "A substance (or active part thereof) that kills or slows the growth of bacteria.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antibacterial agents") AnnotationAssertion(Annotation( "ChEBI") "antibacterials") AnnotationAssertion(Annotation( "ChEBI") "bactericide") AnnotationAssertion(Annotation( "ChEBI") "bactericides") AnnotationAssertion( "CHEBI:33282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibacterial agent") SubClassOf( ) # Class: (nutrient) AnnotationAssertion( "A nutrient is a food component that an organism uses to survive and grow.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nutrients") AnnotationAssertion( "CHEBI:33284") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nutrient") SubClassOf( ) # Class: (heteroorganic entity) AnnotationAssertion( "A heteroorganic entity is an organic molecular entity in which carbon atoms or organic groups are bonded directly to one or more heteroatoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heteroorganic entities") AnnotationAssertion(Annotation( "ChEBI") "organoelement compounds") AnnotationAssertion( "CHEBI:33285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroorganic entity") SubClassOf( ) # Class: (agrochemical) AnnotationAssertion( "An agrochemical is a substance that is used in agriculture or horticulture.") AnnotationAssertion( "Wikipedia:Agrochemical") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agrichemical") AnnotationAssertion(Annotation( "ChEBI") "agrichemicals") AnnotationAssertion(Annotation( "ChEBI") "agricultural chemicals") AnnotationAssertion(Annotation( "ChEBI") "agrochemicals") AnnotationAssertion( "CHEBI:33286") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "agrochemical") SubClassOf( ) # Class: (fertilizer) AnnotationAssertion( "A fertilizer is any substance that is added to soil or water to assist the growth of plants.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fertiliser") AnnotationAssertion(Annotation( "ChEBI") "fertilizers") AnnotationAssertion( "CHEBI:33287") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fertilizer") SubClassOf( ) # Class: (rodenticide) AnnotationAssertion( "A substance used to destroy rodent pests.") AnnotationAssertion( "Wikipedia:Rodenticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rodenticides") AnnotationAssertion( "CHEBI:33288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rodenticide") SubClassOf( ) # Class: (avicide) AnnotationAssertion( "A substance used to destroy bird pests (class Aves).") AnnotationAssertion( "Wikipedia:Avicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "avicides") AnnotationAssertion( "CHEBI:33289") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avicide") SubClassOf( ) # Class: (fuel) AnnotationAssertion( "An energy-rich substance that can be transformed with release of usable energy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fuel") SubClassOf( ) # Class: (diagnostic agent) AnnotationAssertion( "A substance administered to aid diagnosis of a disease.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diagnostic aid") AnnotationAssertion( "CHEBI:33295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diagnostic agent") SubClassOf( ) # Class: (alkali metal molecular entity) AnnotationAssertion( "A molecular entity containing one or more atoms of an alkali metal.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkali metal molecular entities") AnnotationAssertion( "CHEBI:33296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkali metal molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "lithium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lithium compounds") AnnotationAssertion(Annotation( "ChEBI") "lithium molecular entities") AnnotationAssertion( "CHEBI:33298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkaline earth molecular entity) AnnotationAssertion( "An alkaline earth molecular entity is a molecular entity containing one or more atoms of an alkaline earth metal.") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth compounds") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth molecular entities") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth compounds") AnnotationAssertion( "CHEBI:33299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pnictogen) AnnotationAssertion( "Any p-block element atom that is in group 15 of the periodic table: nitrogen, phosphorus, arsenic, antimony and bismuth.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pnictogens") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "group 15 elements") AnnotationAssertion(Annotation( "ChEBI") "group V elements") AnnotationAssertion(Annotation( "ChEBI") "nitrogenoideos") AnnotationAssertion(Annotation( "ChEBI") "nitrogenoides") AnnotationAssertion(Annotation( "ChEBI") "pnictogene") AnnotationAssertion(Annotation( "ChEBI") "pnictogenes") AnnotationAssertion( "CHEBI:33300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pnictogen") SubClassOf( ) # Class: (bismuth atom) AnnotationAssertion( "0") AnnotationAssertion( "Bi") AnnotationAssertion( "InChI=1S/Bi") AnnotationAssertion( "JCXGWMGPZLAOME-UHFFFAOYSA-N") AnnotationAssertion( "208.98038") AnnotationAssertion( "208.98040") AnnotationAssertion( "[Bi]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-69-9") AnnotationAssertion( "WebElements:Bi") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bismuth") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "83Bi") AnnotationAssertion(Annotation( "IUPAC") "Bi") AnnotationAssertion(Annotation( "ChEBI") "Bismut") AnnotationAssertion(Annotation( "ChEBI") "Wismut") AnnotationAssertion(Annotation( "ChEBI") "bismuth") AnnotationAssertion(Annotation( "ChEBI") "bismuto") AnnotationAssertion( "CHEBI:33301") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth atom") SubClassOf( ) SubClassOf( ) # Class: (pnictogen molecular entity) AnnotationAssertion( "A p-block molecular entity containing any pnictogen.") AnnotationAssertion(Annotation( "ChEBI") "pnictogen molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pnictogen molecular entities") AnnotationAssertion( "CHEBI:33302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pnictogen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chalcogen) AnnotationAssertion( "Any p-block element belonging to the group 16 family of the periodic table.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17084588") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chalcogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chalcogens") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chalkogen") AnnotationAssertion(Annotation( "ChEBI") "Chalkogene") AnnotationAssertion(Annotation( "ChEBI") "anfigeno") AnnotationAssertion(Annotation( "ChEBI") "anfigenos") AnnotationAssertion(Annotation( "ChEBI") "calcogeno") AnnotationAssertion(Annotation( "ChEBI") "calcogenos") AnnotationAssertion(Annotation( "ChEBI") "chalcogene") AnnotationAssertion(Annotation( "ChEBI") "chalcogenes") AnnotationAssertion(Annotation( "ChEBI") "group 16 elements") AnnotationAssertion(Annotation( "ChEBI") "group VI elements") AnnotationAssertion( "CHEBI:33303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcogen") SubClassOf( ) # Class: (chalcogen molecular entity) AnnotationAssertion( "Any p-block molecular entity containing a chalcogen.") AnnotationAssertion(Annotation( "ChEBI") "chalcogen molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chalcogen compounds") AnnotationAssertion(Annotation( "ChEBI") "chalcogen molecular entities") AnnotationAssertion( "CHEBI:33304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcogen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 14 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbon group element") AnnotationAssertion(Annotation( "ChEBI") "carbon group elements") AnnotationAssertion(Annotation( "ChEBI") "carbonoides") AnnotationAssertion(Annotation( "ChEBI") "cristallogene") AnnotationAssertion(Annotation( "ChEBI") "cristallogenes") AnnotationAssertion(Annotation( "ChEBI") "group IV elements") AnnotationAssertion( "CHEBI:33306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon group element atom") SubClassOf( ) # Class: (carboxylic ester) AnnotationAssertion( "An ester of a carboxylic acid, R(1)C(=O)OR(2), where R(1) = H or organyl and R(2) = organyl.") AnnotationAssertion( "0") AnnotationAssertion( "CO2R2") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[*]C(=O)O[*]") AnnotationAssertion( "CHEBI:13204") AnnotationAssertion( "CHEBI:23028") AnnotationAssertion( "CHEBI:3408") AnnotationAssertion( "KEGG:C02391") AnnotationAssertion( "Wikipedia:Ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carboxylic ester") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxylic esters") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a carboxylic ester") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid esters") AnnotationAssertion( "CHEBI:33308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic ester") SubClassOf( ) SubClassOf( ) # Class: (noble gas atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "noble gas") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "noble gases") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Edelgas") AnnotationAssertion(Annotation( "ChEBI") "Edelgase") AnnotationAssertion(Annotation( "ChEBI") "gas noble") AnnotationAssertion(Annotation( "ChEBI") "gases nobles") AnnotationAssertion(Annotation( "ChEBI") "gaz noble") AnnotationAssertion(Annotation( "ChEBI") "gaz nobles") AnnotationAssertion(Annotation( "IUPAC") "group 18 elements") AnnotationAssertion(Annotation( "ChEBI") "group VIII elements") AnnotationAssertion(Annotation( "ChEBI") "inert gases") AnnotationAssertion(Annotation( "ChEBI") "noble gas") AnnotationAssertion(Annotation( "ChEBI") "rare gases") AnnotationAssertion( "CHEBI:33309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "noble gas atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (neon atom) AnnotationAssertion( "0") AnnotationAssertion( "Ne") AnnotationAssertion( "InChI=1S/Ne") AnnotationAssertion( "GKAOGPIIYCISHV-UHFFFAOYSA-N") AnnotationAssertion( "20.17970") AnnotationAssertion( "19.99244") AnnotationAssertion( "[Ne]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-01-9") AnnotationAssertion( "WebElements:Ne") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "neon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "10Ne") AnnotationAssertion(Annotation( "ChEBI") "Ne") AnnotationAssertion(Annotation( "ChEBI") "Neon") AnnotationAssertion(Annotation( "ChEBI") "neon") AnnotationAssertion( "CHEBI:33310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neon atom") SubClassOf( ) SubClassOf( ) # Class: (boron group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 13 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Element der Borgruppe") AnnotationAssertion(Annotation( "ChEBI") "boron group element") AnnotationAssertion(Annotation( "ChEBI") "boron group elements") AnnotationAssertion(Annotation( "ChEBI") "group III elements") AnnotationAssertion( "CHEBI:33317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron group element atom") SubClassOf( ) # Class: (main group element atom) AnnotationAssertion( "An atom belonging to one of the main groups (found in the s- and p- blocks) of the periodic table.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "main group elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hauptgruppenelement") AnnotationAssertion(Annotation( "ChEBI") "Hauptgruppenelemente") AnnotationAssertion(Annotation( "ChEBI") "main group element") AnnotationAssertion( "CHEBI:33318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "main group element atom") SubClassOf( ) # Class: (lanthanoid atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lanthanoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lanthanoid") AnnotationAssertion(Annotation( "ChEBI") "Lanthanoide") AnnotationAssertion(Annotation( "ChEBI") "Lanthanoidengruppe") AnnotationAssertion(Annotation( "ChEBI") "Lanthanoidenreiche") AnnotationAssertion(Annotation( "ChEBI") "Ln") AnnotationAssertion(Annotation( "ChEBI") "lanthanide") AnnotationAssertion(Annotation( "ChEBI") "lanthanides") AnnotationAssertion(Annotation( "ChEBI") "lanthanoid") AnnotationAssertion( "CHEBI:33319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lanthanoid atom") SubClassOf( ) # Class: (actinoid atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "actinoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Actinoid") AnnotationAssertion(Annotation( "ChEBI") "Actinoide") AnnotationAssertion(Annotation( "ChEBI") "Actinoidenelemente") AnnotationAssertion(Annotation( "ChEBI") "Actinoidengruppe") AnnotationAssertion(Annotation( "ChEBI") "Aktinoide") AnnotationAssertion(Annotation( "ChEBI") "Aktinoidenelemente") AnnotationAssertion(Annotation( "ChEBI") "An") AnnotationAssertion(Annotation( "ChEBI") "actinide") AnnotationAssertion(Annotation( "ChEBI") "actinides") AnnotationAssertion(Annotation( "ChEBI") "actinoid") AnnotationAssertion( "CHEBI:33320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "actinoid atom") SubClassOf( ) # Class: (rare earth metal atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rare earth metals") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rare earth metal") AnnotationAssertion( "CHEBI:33321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rare earth metal atom") SubClassOf( ) # Class: (strontium atom) AnnotationAssertion( "0") AnnotationAssertion( "Sr") AnnotationAssertion( "InChI=1S/Sr") AnnotationAssertion( "CIOAGBVUUVVLOB-UHFFFAOYSA-N") AnnotationAssertion( "87.62000") AnnotationAssertion( "87.90561") AnnotationAssertion( "[Sr]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-24-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-24-6") AnnotationAssertion( "WebElements:Sr") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "strontium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "38Sr") AnnotationAssertion(Annotation( "IUPAC") "Sr") AnnotationAssertion(Annotation( "ChEBI") "estroncio") AnnotationAssertion(Annotation( "ChEBI") "strontium") AnnotationAssertion( "CHEBI:33324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strontium atom") SubClassOf( ) # Class: (radium atom) AnnotationAssertion( "0") AnnotationAssertion( "Ra") AnnotationAssertion( "InChI=1S/Ra") AnnotationAssertion( "HCWPIIXVSYCSAN-UHFFFAOYSA-N") AnnotationAssertion( "226.00000") AnnotationAssertion( "226.00000") AnnotationAssertion( "[Ra]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-14-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-14-4") AnnotationAssertion( "WebElements:Ra") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "radium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "88Ra") AnnotationAssertion(Annotation( "IUPAC") "Ra") AnnotationAssertion(Annotation( "ChEBI") "radio") AnnotationAssertion(Annotation( "ChEBI") "radium") AnnotationAssertion( "CHEBI:33325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radium atom") SubClassOf( ) # Class: (silicon oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxides of silicon") AnnotationAssertion(Annotation( "ChEBI") "silicon oxides") AnnotationAssertion( "CHEBI:33327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon oxide") SubClassOf( ) SubClassOf( ) # Class: (silicon oxoacid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of silicon") AnnotationAssertion(Annotation( "ChEBI") "silicic acids") AnnotationAssertion(Annotation( "ChEBI") "silicon oxoacids") AnnotationAssertion( "CHEBI:33328") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon oxoacid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl group) AnnotationAssertion( "A group derived from an arene by removal of a hydrogen atom from a ring carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aryl groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Arylgruppe") AnnotationAssertion(Annotation( "IUPAC") "groupe aryle") AnnotationAssertion(Annotation( "IUPAC") "grupos arilo") AnnotationAssertion( "CHEBI:33338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 12 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc group element") AnnotationAssertion(Annotation( "ChEBI") "zinc group elements") AnnotationAssertion( "CHEBI:33340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc group element atom") SubClassOf( ) # Class: (titanium atom) AnnotationAssertion( "0") AnnotationAssertion( "Ti") AnnotationAssertion( "InChI=1S/Ti") AnnotationAssertion( "RTAQQCXQSZGOHL-UHFFFAOYSA-N") AnnotationAssertion( "47.86700") AnnotationAssertion( "47.94794") AnnotationAssertion( "[Ti]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-32-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-32-6") AnnotationAssertion( "WebElements:Ti") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "titanium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "22Ti") AnnotationAssertion(Annotation( "IUPAC") "Ti") AnnotationAssertion(Annotation( "ChEBI") "Titan") AnnotationAssertion(Annotation( "ChEBI") "titane") AnnotationAssertion(Annotation( "ChEBI") "titanio") AnnotationAssertion(Annotation( "ChEBI") "titanium") AnnotationAssertion( "CHEBI:33341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium atom") SubClassOf( ) # Class: (titanium group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 4 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "titanium group element") AnnotationAssertion(Annotation( "ChEBI") "titanium group elements") AnnotationAssertion( "CHEBI:33345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium group element atom") SubClassOf( ) SubClassOf( ) # Class: (vanadium group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 5 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vanadium group element") AnnotationAssertion(Annotation( "ChEBI") "vanadium group elements") AnnotationAssertion( "CHEBI:33347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadium group element atom") SubClassOf( ) SubClassOf( ) # Class: (chromium group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 6 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium group element") AnnotationAssertion(Annotation( "ChEBI") "chromium group elements") AnnotationAssertion( "CHEBI:33350") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium group element atom") SubClassOf( ) SubClassOf( ) # Class: (manganese group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 7 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "manganese group element") AnnotationAssertion(Annotation( "ChEBI") "manganese group elements") AnnotationAssertion( "CHEBI:33352") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese group element atom") SubClassOf( ) SubClassOf( ) # Class: (iron group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 8 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron group element") AnnotationAssertion(Annotation( "ChEBI") "iron group elements") AnnotationAssertion( "CHEBI:33356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron group element atom") SubClassOf( ) SubClassOf( ) # Class: (cobalt group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 9 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobalt group element") AnnotationAssertion(Annotation( "ChEBI") "cobalt group elements") AnnotationAssertion( "CHEBI:33358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt group element atom") SubClassOf( ) SubClassOf( ) # Class: (nickel group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 10 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nickel group element") AnnotationAssertion(Annotation( "ChEBI") "nickel group elements") AnnotationAssertion( "CHEBI:33362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel group element atom") SubClassOf( ) SubClassOf( ) # Class: (platinum) AnnotationAssertion( "0") AnnotationAssertion( "Pt") AnnotationAssertion( "InChI=1S/Pt") AnnotationAssertion( "BASFCYQUMIYNBI-UHFFFAOYSA-N") AnnotationAssertion( "195.078") AnnotationAssertion( "194.96479") AnnotationAssertion( "[Pt]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-06-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-06-4") AnnotationAssertion( "WebElements:Pt") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "platinum") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "78Pt") AnnotationAssertion(Annotation( "ChEBI") "Platin") AnnotationAssertion(Annotation( "IUPAC") "Pt") AnnotationAssertion(Annotation( "ChEBI") "platine") AnnotationAssertion(Annotation( "ChEBI") "platino") AnnotationAssertion( "CHEBI:33364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platinum") SubClassOf( ) SubClassOf( ) # Class: (platinum group metal atom) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PGM") AnnotationAssertion(Annotation( "ChEBI") "Platinmetalle") AnnotationAssertion(Annotation( "ChEBI") "Platinoide") AnnotationAssertion(Annotation( "ChEBI") "platinoid") AnnotationAssertion(Annotation( "ChEBI") "platinum group metal") AnnotationAssertion(Annotation( "ChEBI") "platinum group metals") AnnotationAssertion(Annotation( "ChEBI") "platinum metals") AnnotationAssertion( "CHEBI:33365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platinum group metal atom") SubClassOf( ) # Class: (copper group element atom) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "group 11 elements") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "coinage metals") AnnotationAssertion(Annotation( "ChEBI") "copper group element") AnnotationAssertion(Annotation( "ChEBI") "copper group elements") AnnotationAssertion( "CHEBI:33366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper group element atom") SubClassOf( ) SubClassOf( ) # Class: (samarium atom) AnnotationAssertion( "0") AnnotationAssertion( "Sm") AnnotationAssertion( "InChI=1S/Sm") AnnotationAssertion( "KZUNJOHGWZRPMI-UHFFFAOYSA-N") AnnotationAssertion( "150.36000") AnnotationAssertion( "151.91974") AnnotationAssertion( "[Sm]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-19-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-19-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16301") AnnotationAssertion( "WebElements:Sm") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "samarium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "62Sm") AnnotationAssertion(Annotation( "IUPAC") "Sm") AnnotationAssertion(Annotation( "ChEBI") "samario") AnnotationAssertion(Annotation( "ChEBI") "samarium") AnnotationAssertion( "CHEBI:33374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "samarium atom") SubClassOf( ) SubClassOf( ) # Class: (gadolinium atom) AnnotationAssertion( "0") AnnotationAssertion( "Gd") AnnotationAssertion( "InChI=1S/Gd") AnnotationAssertion( "UIWYJDYFSGRHKR-UHFFFAOYSA-N") AnnotationAssertion( "157.25000") AnnotationAssertion( "157.92411") AnnotationAssertion( "[Gd]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-54-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-54-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16286") AnnotationAssertion( "WebElements:Gd") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gadolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "64Gd") AnnotationAssertion(Annotation( "IUPAC") "Gd") AnnotationAssertion(Annotation( "ChEBI") "gadolinio") AnnotationAssertion(Annotation( "ChEBI") "gadolinium") AnnotationAssertion( "CHEBI:33375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gadolinium atom") SubClassOf( ) SubClassOf( ) # Class: (lutetium atom) AnnotationAssertion( "0") AnnotationAssertion( "Lu") AnnotationAssertion( "InChI=1S/Lu") AnnotationAssertion( "OHSVLFRHMCKCQY-UHFFFAOYSA-N") AnnotationAssertion( "174.96700") AnnotationAssertion( "174.94078") AnnotationAssertion( "[Lu]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7439-94-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7439-94-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16202") AnnotationAssertion( "WebElements:Lu") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lutetium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "71Lu") AnnotationAssertion(Annotation( "ChEBI") "Cassiopeium") AnnotationAssertion(Annotation( "IUPAC") "Lu") AnnotationAssertion(Annotation( "ChEBI") "Lutetium") AnnotationAssertion(Annotation( "ChEBI") "cassiopium") AnnotationAssertion(Annotation( "ChEBI") "lutecio") AnnotationAssertion(Annotation( "ChEBI") "lutecium") AnnotationAssertion(Annotation( "ChEBI") "lutetium") AnnotationAssertion( "CHEBI:33382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lutetium atom") SubClassOf( ) SubClassOf( ) # Class: (L-serine zwitterion) AnnotationAssertion( "A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-serine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-REOHCLBHSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "[NH3+][C@@H](CO)C([O-])=O") AnnotationAssertion( "MetaCyc:SER") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-ammonio-3-hydroxypropanoate") AnnotationAssertion(Annotation( "IUPAC") "L-serine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-serine") AnnotationAssertion( "CHEBI:33384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-serine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur oxoacid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of sulfur") AnnotationAssertion(Annotation( "ChEBI") "sulfur oxoacids") AnnotationAssertion( "CHEBI:33402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur oxoacid") SubClassOf( ) SubClassOf( ) # Class: (hydracid) AnnotationAssertion( "A hydracid is a compound which contains hydrogen that is not bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydracid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydracids") AnnotationAssertion( "CHEBI:33405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydracid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arsenic oxoacid) AnnotationAssertion(Annotation( "ChEBI") "arsenic oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arsenic oxoacids") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of arsenic") AnnotationAssertion( "CHEBI:33407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenic oxoacid") SubClassOf( ) SubClassOf( ) # Class: (pnictogen oxoacid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pnictogen oxoacids") AnnotationAssertion( "CHEBI:33408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pnictogen oxoacid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elemental carbon) AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-44-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-44-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:82600-58-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:8868") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "carbon") AnnotationAssertion( "CHEBI:33415") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental carbon") SubClassOf( ) SubClassOf( ) # Class: (sulfur oxoacid derivative) AnnotationAssertion(Annotation( "ChEBI") "sulfur oxoacid derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfur oxoacid derivatives") AnnotationAssertion( "CHEBI:33424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur oxoacid derivative") SubClassOf( ) SubClassOf( ) # Class: (halogen oxoacid) AnnotationAssertion(Annotation( "ChEBI") "halogen oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogen oxoacids") AnnotationAssertion( "CHEBI:33425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halogen oxoacid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorine oxoacid) AnnotationAssertion(Annotation( "ChEBI") "chlorine oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorine oxoacids") AnnotationAssertion( "CHEBI:33426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine oxoacid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoatomic monoanion) AnnotationAssertion( "-1") AnnotationAssertion( "0.00000") AnnotationAssertion( "[*-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic monoanions") AnnotationAssertion( "CHEBI:33429") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic monoanion") SubClassOf( ) SubClassOf( ) # Class: (elemental chlorine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental chlorine") SubClassOf( ) SubClassOf( ) # Class: (monoatomic chlorine) AnnotationAssertion( "0") AnnotationAssertion( "Cl") AnnotationAssertion( "35.453") AnnotationAssertion( "34.96885") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic chlorine") AnnotationAssertion( "CHEBI:33432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic chlorine") SubClassOf( ) SubClassOf( ) # Class: (monoatomic halogen) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoatomic halogens") AnnotationAssertion( "CHEBI:33433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic halogen") SubClassOf( ) # Class: (elemental halogen) AnnotationAssertion(Annotation( "ChEBI") "elemental halogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elemental halogens") AnnotationAssertion( "CHEBI:33434") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental halogen") SubClassOf( ) # Class: (chlorine oxoanion) AnnotationAssertion(Annotation( "ChEBI") "chlorine oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorine oxoanions") AnnotationAssertion( "CHEBI:33437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-S-adenosyl-L-methionine) AnnotationAssertion( "+1") AnnotationAssertion( "C15H23N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27-/m0/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-FCKMPRQPSA-O") AnnotationAssertion( "399.44656") AnnotationAssertion( "399.14452") AnnotationAssertion( "C[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9671725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25681113") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(S)-[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-AdoMet") AnnotationAssertion(Annotation( "PDBeChem") "S-ADENOSYLMETHIONINE") AnnotationAssertion( "CHEBI:33442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-S-adenosyl-L-methionine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (halogen oxoanion) AnnotationAssertion(Annotation( "ChEBI") "halogen oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogen oxoanions") AnnotationAssertion( "CHEBI:33443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halogen oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phospho sugar) AnnotationAssertion( "Any monosaccharide containing an alcoholic hydroxy group esterified with phosphoric acid.") AnnotationAssertion( "CHEBI:15132") AnnotationAssertion( "CHEBI:25406") AnnotationAssertion( "CHEBI:26086") AnnotationAssertion( "CHEBI:9320") AnnotationAssertion( "KEGG:C00934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18186488") AnnotationAssertion(Annotation( "ChEBI") "phospho sugar") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monosaccharide phosphates") AnnotationAssertion(Annotation( "ChEBI") "phospho sugars") AnnotationAssertion(Annotation( "ChEBI") "phosphorylated sugar") AnnotationAssertion(Annotation( "ChEBI") "phosphorylated sugars") AnnotationAssertion(Annotation( "ChEBI") "phosphosugar") AnnotationAssertion(Annotation( "ChEBI") "phosphosugars") AnnotationAssertion( "CHEBI:33447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phospho sugar") SubClassOf( ) SubClassOf( ) # Class: (benzylic group) AnnotationAssertion( "Arylmethyl groups and derivatives formed by substitution: ArCR2-.") AnnotationAssertion(Annotation( "IUPAC") "benzylic group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzylic groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzylic groups") AnnotationAssertion(Annotation( "IUPAC") "groupe benzylique") AnnotationAssertion( "CHEBI:33452") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylic group") SubClassOf( ) # Class: (nitrogen oxoacid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen oxoacids") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of nitrogen") AnnotationAssertion( "CHEBI:33455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen oxoacid") SubClassOf( ) SubClassOf( ) # Class: (organoheteryl group) AnnotationAssertion( "A univalent group containing carbon which has its free valence at an atom other than carbon.") AnnotationAssertion(Annotation( "IUPAC") "organoheteryl group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "organoheteryl groups") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "groupe organoheteryle") AnnotationAssertion(Annotation( "IUPAC") "grupo organoheterilo") AnnotationAssertion(Annotation( "IUPAC") "grupos organoheterilo") AnnotationAssertion(Annotation( "IUPAC") "organoelement group") AnnotationAssertion( "CHEBI:33456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoheteryl group") SubClassOf( ) # Class: (phosphorus oxoacid) AnnotationAssertion( "A pnictogen oxoacid which contains phosphorus and oxygen, at least one hydrogen atom bound to oxygen, and forms an ion by the loss of one or more protons.") AnnotationAssertion(Annotation( "ChEBI") "phosphorus oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Oxosaeure des Phosphors") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of phosphorus") AnnotationAssertion(Annotation( "ChEBI") "phosphorus oxoacids") AnnotationAssertion( "CHEBI:33457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus oxoacid") SubClassOf( ) SubClassOf( ) # Class: (nitrogen oxoanion) AnnotationAssertion(Annotation( "ChEBI") "nitrogen oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen oxoanions") AnnotationAssertion(Annotation( "ChEBI") "oxoanions of nitrogen") AnnotationAssertion( "CHEBI:33458") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen oxoanion") SubClassOf( ) SubClassOf( ) # Class: (pnictogen oxoanion) AnnotationAssertion(Annotation( "ChEBI") "pnictogen oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pnictogen oxoanions") AnnotationAssertion( "CHEBI:33459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pnictogen oxoanion") SubClassOf( ) SubClassOf( ) # Class: (phosphorus oxoanion) AnnotationAssertion(Annotation( "ChEBI") "phosphorus oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoanions of phosphorus") AnnotationAssertion(Annotation( "ChEBI") "phosphorus oxoanions") AnnotationAssertion( "CHEBI:33461") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phosphonate(1-)) AnnotationAssertion( "A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in phosphonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "H2O3P") AnnotationAssertion( "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1") AnnotationAssertion( "ABLZXFCXXLZCGV-UHFFFAOYSA-M") AnnotationAssertion( "80.987") AnnotationAssertion( "80.97470") AnnotationAssertion( "[H]P([O-])(O[H])=O") AnnotationAssertion( "PDBeChem:78T") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridohydroxidodioxidophosphate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[PHO2(OH)](-)") AnnotationAssertion(Annotation( "IUPAC") "hydrogenphosphonate") AnnotationAssertion( "CHEBI:33462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elemental phosphorus) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33464") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental phosphorus") SubClassOf( ) SubClassOf( ) # Class: (elemental pnictogen) AnnotationAssertion(Annotation( "ChEBI") "elemental pnictogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elemental pnictogens") AnnotationAssertion( "CHEBI:33465") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental pnictogen") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (monoatomic phosphorus) AnnotationAssertion( "0") AnnotationAssertion( "P") AnnotationAssertion( "30.974") AnnotationAssertion( "30.97376") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic phosphorus") AnnotationAssertion( "CHEBI:33466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic phosphorus") SubClassOf( ) SubClassOf( ) # Class: (candesartan) AnnotationAssertion( "A benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C24H20N6O3") AnnotationAssertion( "InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)") AnnotationAssertion( "HTQMVQVXFRQIKW-UHFFFAOYSA-N") AnnotationAssertion( "440.45424") AnnotationAssertion( "440.15969") AnnotationAssertion( "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6377719") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:139481-59-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:139481-59-7") AnnotationAssertion( "DrugBank:DB00796") AnnotationAssertion( "HMDB:HMDB0014934") AnnotationAssertion( "KEGG:C07468") AnnotationAssertion( "KEGG:D00522") AnnotationAssertion( "LINCS:LSM-5903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23713902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464858") AnnotationAssertion( "Patent:EP459136") AnnotationAssertion( "Patent:US5196444") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6377719") AnnotationAssertion( "Wikipedia:Candesartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethoxy-1-({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl)-1H-benzimidazole-7-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid") AnnotationAssertion(Annotation( "IUPHAR") "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl]}-1H-benzimidazole-7-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Blopress") AnnotationAssertion(Annotation( "ChemIDplus") "CV-11974") AnnotationAssertion( "CHEBI:3347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "candesartan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur oxoanion) AnnotationAssertion(Annotation( "ChEBI") "sulfur oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoanions of sulfur") AnnotationAssertion(Annotation( "ChEBI") "sulfur oxoanions") AnnotationAssertion( "CHEBI:33482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur oxoanion") SubClassOf( ) SubClassOf( ) # Class: (chalcogen oxoacid) AnnotationAssertion(Annotation( "ChEBI") "chalcogen oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chalcogen oxoacids") AnnotationAssertion( "CHEBI:33484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcogen oxoacid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chalcogen oxoanion) AnnotationAssertion(Annotation( "ChEBI") "chalcogen oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chalcogen oxoanions") AnnotationAssertion( "CHEBI:33485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcogen oxoanion") SubClassOf( ) SubClassOf( ) # Class: (selenium oxoanion) AnnotationAssertion(Annotation( "ChEBI") "selenium oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoanions of selenium") AnnotationAssertion(Annotation( "ChEBI") "selenium oxoanions") AnnotationAssertion( "CHEBI:33488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenium oxoanion") SubClassOf( ) SubClassOf( ) # Class: (selenium oxoacid) AnnotationAssertion(Annotation( "ChEBI") "selenium oxoacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of selenium") AnnotationAssertion(Annotation( "ChEBI") "selenium oxoacids") AnnotationAssertion( "CHEBI:33489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selenium oxoacid") SubClassOf( ) SubClassOf( ) # Class: (hydrogenselenate) AnnotationAssertion( "-1") AnnotationAssertion( "HO4Se") AnnotationAssertion( "InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1") AnnotationAssertion( "QYHFIVBSNOWOCQ-UHFFFAOYSA-M") AnnotationAssertion( "143.96554") AnnotationAssertion( "144.90455") AnnotationAssertion( "[H]O[Se]([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogenselenate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidotrioxidoselenate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HSeO4(-)") AnnotationAssertion(Annotation( "IUPAC") "[SeO3(OH)](-)") AnnotationAssertion( "CHEBI:33490") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenselenate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (transition element molecular entity) AnnotationAssertion( "A molecular entity containing one or more atoms of a transition element.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "transition element molecular entities") AnnotationAssertion(Annotation( "ChEBI") "transition metal molecular entity") AnnotationAssertion( "CHEBI:33497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "transition element molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkali metal cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkali metal cations") AnnotationAssertion( "CHEBI:33504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkali metal cation") SubClassOf( ) # Class: (alkaline earth cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth cations") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth metal cation") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth metal cations") AnnotationAssertion( "CHEBI:33513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth cation") SubClassOf( ) SubClassOf( ) # Class: (transition element cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "transition element cations") AnnotationAssertion(Annotation( "ChEBI") "transition metal cation") AnnotationAssertion( "CHEBI:33515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "transition element cation") SubClassOf( ) # Class: (chromium cation) AnnotationAssertion( "Cr") AnnotationAssertion( "51.996") AnnotationAssertion( "51.94051") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium cations") AnnotationAssertion( "CHEBI:33516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium cation") SubClassOf( ) SubClassOf( ) # Class: (metal atom) AnnotationAssertion( "An atom of an element that exhibits typical metallic properties, being typically shiny, with high electrical and thermal conductivity.") AnnotationAssertion( "CHEBI:25217") AnnotationAssertion( "CHEBI:6788") AnnotationAssertion( "KEGG:C00050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21784043") AnnotationAssertion( "Wikipedia:Metal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elemental metal") AnnotationAssertion(Annotation( "ChEBI") "elemental metals") AnnotationAssertion(Annotation( "ChEBI") "metal element") AnnotationAssertion(Annotation( "ChEBI") "metal elements") AnnotationAssertion(Annotation( "ChEBI") "metals") AnnotationAssertion( "CHEBI:33521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal atom") SubClassOf( ) # Class: (sulfur hydride) AnnotationAssertion(Annotation( "ChEBI") "sulfur hydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrides of sulfur") AnnotationAssertion(Annotation( "ChEBI") "sulfur hydrides") AnnotationAssertion(Annotation( "ChEBI") "sulphur hydrides") AnnotationAssertion( "CHEBI:33535") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur hydride") SubClassOf( ) SubClassOf( ) # Class: (thiosulfuric acid) AnnotationAssertion( "0") AnnotationAssertion( "H2O3S2") AnnotationAssertion( "114.146") AnnotationAssertion( "113.94454") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfurothioic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiosulfuric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosulfuric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiosulfate(1-)) AnnotationAssertion( "0") AnnotationAssertion( "HO3S2") AnnotationAssertion( "113.138") AnnotationAssertion( "112.93671") AnnotationAssertion( "KEGG:C00320") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen sulfurothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HS2O3(-)") AnnotationAssertion( "CHEBI:33541") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosulfate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonate) AnnotationAssertion( "The sulfur oxoanion formed by deprotonation of sulfonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "HO3S") AnnotationAssertion( "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1") AnnotationAssertion( "BDHFUVZGWQCTTF-UHFFFAOYSA-M") AnnotationAssertion( "81.07214") AnnotationAssertion( "80.96519") AnnotationAssertion( "[H]S([O-])(=O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:971569") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridotrioxidosulfate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "SHO3(-)") AnnotationAssertion(Annotation( "IUPAC") "[SHO3](-)") AnnotationAssertion(Annotation( "ChEBI") "sulfonates") AnnotationAssertion( "CHEBI:33543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organosulfonic acid) AnnotationAssertion( "An organic derivative of sulfonic acid in which the sulfo group is linked directly to carbon.") AnnotationAssertion( "0") AnnotationAssertion( "HO3SR") AnnotationAssertion( "81.07100") AnnotationAssertion( "80.96464") AnnotationAssertion( "OS([*])(=O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfonic acids") AnnotationAssertion(Annotation( "ChEBI") "sulfonic acids") AnnotationAssertion( "CHEBI:33551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonic acid derivative) AnnotationAssertion(Annotation( "ChEBI") "sulfonic acid derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "derivatives of sulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "sulfonic acid derivatives") AnnotationAssertion( "CHEBI:33552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonic acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organosulfonate oxoanion) AnnotationAssertion( "An organic anion obtained by deprotonation of the sufonate group(s) of any organosulfonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "O3SR") AnnotationAssertion( "80.064") AnnotationAssertion( "79.95681") AnnotationAssertion( "*S([O-])(=O)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfonate") AnnotationAssertion(Annotation( "ChEBI") "organosulfonate oxoanions") AnnotationAssertion(Annotation( "ChEBI") "organosulfonates") AnnotationAssertion( "CHEBI:33554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfonate oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arenesulfonic acid) AnnotationAssertion( "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an aryl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arenesulfonic acids") AnnotationAssertion(Annotation( "ChEBI") "arylsulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "arylsulfonic acids") AnnotationAssertion( "CHEBI:33555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arenesulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino-acid anion) AnnotationAssertion( "An amino-acid anion obtained by deprotonation of any alpha-amino acid.") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino acid anions") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid anions") AnnotationAssertion( "CHEBI:33558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (s-block element atom) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "s-block element") AnnotationAssertion(Annotation( "ChEBI") "s-block elements") AnnotationAssertion( "CHEBI:33559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "s-block element atom") SubClassOf( ) # Class: (p-block element atom) AnnotationAssertion( "Any main group element atom belonging to the p-block of the periodic table.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "p-block element") AnnotationAssertion(Annotation( "ChEBI") "p-block elements") AnnotationAssertion( "CHEBI:33560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-block element atom") SubClassOf( ) # Class: (d-block element atom) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "d-block element") AnnotationAssertion(Annotation( "ChEBI") "d-block elements") AnnotationAssertion( "CHEBI:33561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "d-block element atom") SubClassOf( ) SubClassOf( ) # Class: (f-block element atom) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "f-block element") AnnotationAssertion(Annotation( "ChEBI") "f-block elements") AnnotationAssertion( "CHEBI:33562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "f-block element atom") SubClassOf( ) # Class: (glycolipid) AnnotationAssertion( "Any member of class of 1,2-di-O-acylglycerols joined at oxygen 3 by a glycosidic linkage to a carbohydrate part (usually a mono-, di- or tri-saccharide). Some substances classified as bacterial glycolipids have the sugar part acylated by one or more fatty acids and the glycerol part may be absent.") AnnotationAssertion( "CHEBI:24393") AnnotationAssertion( "CHEBI:5476") AnnotationAssertion( "KEGG:C05005") AnnotationAssertion( "Wikipedia:Glycolipids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glycolipid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycolipids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycolipid") SubClassOf( ) # Class: (catechols) AnnotationAssertion( "Any compound containing an o-diphenol component.") AnnotationAssertion( "0") AnnotationAssertion( "C6H2O2R4") AnnotationAssertion( "106.079") AnnotationAssertion( "106.00548") AnnotationAssertion( "OC1=C(O)C(*)=C(*)C(*)=C1*") AnnotationAssertion( "CHEBI:134187") AnnotationAssertion( "CHEBI:13628") AnnotationAssertion( "CHEBI:18862") AnnotationAssertion( "KEGG:C15571") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-benzenediols") AnnotationAssertion(Annotation( "UniProt") "a catechol") AnnotationAssertion(Annotation( "ChEBI") "benzene-1,2-diols") AnnotationAssertion( "CHEBI:33566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catechols") SubClassOf( ) # Class: (catecholamine) AnnotationAssertion( "4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] and derivatives formed by substitution.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO2R2") AnnotationAssertion( "151.163") AnnotationAssertion( "151.06333") AnnotationAssertion( "CHEBI:23056") AnnotationAssertion( "CHEBI:3468") AnnotationAssertion( "KEGG:C02012") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Catecholamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "catecholamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "catecholamines") AnnotationAssertion( "CHEBI:33567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catecholamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (adrenaline) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-adrenaline and (S)-adrenaline.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO3") AnnotationAssertion( "183.207") AnnotationAssertion( "183.08954") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2212160") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:329-65-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4508") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:51559") AnnotationAssertion( "LINCS:LSM-4958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10052027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24252294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24719616") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2212160") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "(+-)-adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-epinephrine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "dl-adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "epinephrine racemic") AnnotationAssertion(Annotation( "ChEBI") "rac-adrenaline") AnnotationAssertion(Annotation( "ChEBI") "racemic adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "racepinefrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "racepinefrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "racepinefrinum") AnnotationAssertion( "CHEBI:33568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (noradrenaline) AnnotationAssertion( "A catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2") AnnotationAssertion( "SFLSHLFXELFNJZ-UHFFFAOYSA-N") AnnotationAssertion( "169.17788") AnnotationAssertion( "169.07389") AnnotationAssertion( "NCC(O)c1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2210994") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138-65-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:138-65-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:863925") AnnotationAssertion( "LINCS:LSM-5181") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-amino-1-hydroxyethyl)benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "noradrenalina") AnnotationAssertion(Annotation( "ChEBI") "norepinephrine") AnnotationAssertion( "CHEBI:33569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "noradrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzenediols) AnnotationAssertion( "CHEBI:22705") AnnotationAssertion( "CHEBI:22711") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenediols") SubClassOf( ) # Class: ((S)-noradrenaline) AnnotationAssertion( "The S-enantiomer of noradrenaline.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1") AnnotationAssertion( "SFLSHLFXELFNJZ-MRVPVSSYSA-N") AnnotationAssertion( "169.17788") AnnotationAssertion( "169.07389") AnnotationAssertion( "NC[C@@H](O)c1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2937999") AnnotationAssertion( "LINCS:LSM-37072") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2937999") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-noradrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (resorcinols) AnnotationAssertion( "Any benzenediol in which the two hydroxy groups are meta to one another.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "resorcinols") SubClassOf( ) # Class: (tetrol) AnnotationAssertion( "A polyol that contains 4 hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrol") SubClassOf( ) # Class: (carboxylic acid) AnnotationAssertion( "A carbon oxoacid acid carrying at least one -C(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") AnnotationAssertion( "45.01740") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion( "CHEBI:13428") AnnotationAssertion( "CHEBI:13627") AnnotationAssertion( "CHEBI:23027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17147560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18433345") AnnotationAssertion( "Wikipedia:Carboxylic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxylic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Carbonsaeure") AnnotationAssertion(Annotation( "ChEBI") "Carbonsaeuren") AnnotationAssertion(Annotation( "ChEBI") "Karbonsaeure") AnnotationAssertion(Annotation( "IUPAC") "RC(=O)OH") AnnotationAssertion(Annotation( "IUPAC") "acide carboxylique") AnnotationAssertion(Annotation( "IUPAC") "acides carboxyliques") AnnotationAssertion(Annotation( "IUPAC") "acido carboxilico") AnnotationAssertion(Annotation( "IUPAC") "acidos carboxilicos") AnnotationAssertion( "CHEBI:33575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfur-containing carboxylic acid) AnnotationAssertion( "Any carboxylic acid having a sulfur substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S-containing carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "S-containing carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "sulfur-containing carboxylic acids") AnnotationAssertion( "CHEBI:33576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur-containing carboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (main group molecular entity) AnnotationAssertion( "A molecular entity containing one or more atoms from any of groups 1, 2, 13, 14, 15, 16, 17, and 18 of the periodic table.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "main group compounds") AnnotationAssertion(Annotation( "ChEBI") "main group molecular entities") AnnotationAssertion( "CHEBI:33579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "main group molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boron group molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "boron group molecular entities") AnnotationAssertion( "CHEBI:33581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron group molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "carbon group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbon group molecular entities") AnnotationAssertion( "CHEBI:33582") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon group molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (noble gas molecular entity) AnnotationAssertion( "A main group molecular entity containing one or more atoms of any noble gas.") AnnotationAssertion(Annotation( "ChEBI") "noble gas molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "noble gas compounds") AnnotationAssertion(Annotation( "ChEBI") "noble gas molecular entities") AnnotationAssertion( "CHEBI:33583") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "noble gas molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic compound) AnnotationAssertion( "Any molecule that consists of a series of atoms joined together to form a ring.") AnnotationAssertion( "Wikipedia:Cyclic_compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic compounds") AnnotationAssertion( "CHEBI:33595") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic compound") SubClassOf( ) # Class: (homocyclic compound) AnnotationAssertion( "A cyclic compound having as ring members atoms of the same element only.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "homocyclic compound") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "homocyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "isocyclic compounds") AnnotationAssertion( "CHEBI:33597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homocyclic compound") SubClassOf( ) # Class: (carbocyclic compound) AnnotationAssertion( "A homocyclic compound in which all of the ring members are carbon atoms.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbocyclic compound") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbocyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbocycle") AnnotationAssertion( "CHEBI:33598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbocyclic compound") SubClassOf( ) SubClassOf( ) # Class: (spiro compound) AnnotationAssertion( "A compound having one atom as the only common member of two rings.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "spiro compound") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "spiro compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "spiro-fused compounds") AnnotationAssertion(Annotation( "ChEBI") "spirocycle") AnnotationAssertion(Annotation( "ChEBI") "spirocycles") AnnotationAssertion(Annotation( "ChEBI") "spirocyclic compound") AnnotationAssertion(Annotation( "ChEBI") "spirocyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "spirofused compounds") AnnotationAssertion( "CHEBI:33599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spiro compound") SubClassOf( ) # Class: (Cannabinol) AnnotationAssertion( "0") AnnotationAssertion( "C21H26O2") AnnotationAssertion( "InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3") AnnotationAssertion( "VBGLYOIFKLUMQG-UHFFFAOYSA-N") AnnotationAssertion( "310.431") AnnotationAssertion( "310.19328") AnnotationAssertion( "CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:521-35-7") AnnotationAssertion( "KEGG:C07580") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cannabinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:3360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cannabinol") SubClassOf( ) # Class: (hydrogen molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrogen compounds") AnnotationAssertion(Annotation( "ChEBI") "hydrogen molecular entities") AnnotationAssertion( "CHEBI:33608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boron oxoanion) AnnotationAssertion(Annotation( "ChEBI") "boron oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "boron oxoanions") AnnotationAssertion( "CHEBI:33619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron oxoanion") SubClassOf( ) SubClassOf( ) # Class: (canthaxanthin) AnnotationAssertion( "A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'.") AnnotationAssertion( "0") AnnotationAssertion( "C40H52O2") AnnotationAssertion( "InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+") AnnotationAssertion( "FDSDTBUPSURDBL-DKLMTRRASA-N") AnnotationAssertion( "564.83968") AnnotationAssertion( "564.39673") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1898520") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:514-78-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:514-78-3") AnnotationAssertion( "HMDB:HMDB0003154") AnnotationAssertion( "KEGG:C08583") AnnotationAssertion( "KNApSAcK:C00000922") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22334741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22353211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22418926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22455145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24097248") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1898520") AnnotationAssertion( "Wikipedia:Canthaxanthin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Canthaxanthin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta,beta-carotene-4,4'-dione") AnnotationAssertion(Annotation( "UniProt") "canthaxanthin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-dioxo-beta-carotene") AnnotationAssertion(Annotation( "ChemIDplus") "Carophyll Red") AnnotationAssertion(Annotation( "ChEBI") "E 161g") AnnotationAssertion(Annotation( "ChemIDplus") "Food Orange 8") AnnotationAssertion(Annotation( "ChemIDplus") "Orobronze") AnnotationAssertion(Annotation( "ChemIDplus") "all-trans-beta-carotene-4,4'-dione") AnnotationAssertion( "CHEBI:3362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canthaxanthin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "aluminium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminium compounds") AnnotationAssertion(Annotation( "ChEBI") "aluminium molecular entities") AnnotationAssertion(Annotation( "ChEBI") "aluminum compounds") AnnotationAssertion( "CHEBI:33620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium oxides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminum oxides") AnnotationAssertion(Annotation( "ChEBI") "oxides of aluminium") AnnotationAssertion(Annotation( "ChEBI") "oxides of aluminum") AnnotationAssertion( "CHEBI:33623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium oxides") SubClassOf( ) SubClassOf( ) # Class: (bromophenol) AnnotationAssertion( "A halophenol that is any phenol containing one or more covalently bonded bromine atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromophenol") SubClassOf( ) SubClassOf( ) # Class: (dibromophenol) AnnotationAssertion( "A bromophenol that consists of phenol bearing two bromo substituents at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibromophenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium hydroxides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminum hydroxides") AnnotationAssertion(Annotation( "ChEBI") "hydroxides of aluminium") AnnotationAssertion(Annotation( "ChEBI") "hydroxides of aluminum") AnnotationAssertion( "CHEBI:33626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium hydroxides") SubClassOf( ) # Class: (monoatomic aluminium) AnnotationAssertion( "0") AnnotationAssertion( "Al") AnnotationAssertion( "26.982") AnnotationAssertion( "26.98154") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic aluminium") AnnotationAssertion(Annotation( "ChEBI") "atomic aluminum") AnnotationAssertion( "CHEBI:33627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic aluminium") SubClassOf( ) SubClassOf( ) # Class: (elemental aluminium) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "elemental aluminum") AnnotationAssertion( "CHEBI:33628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental aluminium") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (polycyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polycyclic compounds") AnnotationAssertion( "CHEBI:33635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic compound") SubClassOf( ) # Class: (bicyclic compound) AnnotationAssertion( "A molecule that features two fused rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bicyclic compounds") AnnotationAssertion( "CHEBI:33636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bicyclic compound") SubClassOf( ) # Class: (ortho-fused compound) AnnotationAssertion( "A polycyclic compound in which two rings have two, and only two, atoms in common. Such compounds have n common faces and 2n common atoms.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ortho-fused polycyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused compounds") AnnotationAssertion( "CHEBI:33637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused compound") SubClassOf( ) # Class: (ortho- and peri-fused compound) AnnotationAssertion( "A polycyclic compound in which one ring contains two, and only two, atoms in common with each of two or more rings of a contiguous series of rings. Such compounds have n common faces and less than 2n common atoms.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ortho- and peri-fused polycyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho- and peri-fused compounds") AnnotationAssertion( "CHEBI:33639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho- and peri-fused compound") SubClassOf( ) # Class: (polycyclic cage) AnnotationAssertion( "A polycyclic compound having the shape of a cage.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cage compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polycyclic cages") AnnotationAssertion( "CHEBI:33640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic cage") SubClassOf( ) # Class: (olefin) AnnotationAssertion( "Acyclic and cyclic hydrocarbons having one or more carbon-carbon double bonds, apart from the formal ones in aromatic compounds. The class olefins subsumes alkenes and cycloalkenes and the corresponding polyenes.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "olefin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "olefins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "olefins") AnnotationAssertion( "CHEBI:33641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olefin") SubClassOf( ) SubClassOf( ) # Class: (cyclic olefin) AnnotationAssertion( "The inclusive term for any cyclic hydrocarbon having any number of double bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclic olefin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclic olefins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic olefin") SubClassOf( ) SubClassOf( ) # Class: (cycloalkene) AnnotationAssertion( "An unsaturated monocyclic hydrocarbon having at least one endocyclic double bond.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycloalkene") SubClassOf( ) SubClassOf( ) # Class: (acetylenes) AnnotationAssertion( "Acyclic (branched or unbranched) and cyclic (with or without side chain) hydrocarbons having one or more carbon-carbon triple bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetylenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylenes") SubClassOf( ) SubClassOf( ) # Class: (acyclic olefin) AnnotationAssertion( "Acyclic branched or unbranched hydrocarbons having one or more carbon-carbon double bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic olefins") AnnotationAssertion( "CHEBI:33645") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic olefin") SubClassOf( ) # Class: (acyclic acetylene) AnnotationAssertion( "Acyclic (branched or unbranched) hydrocarbons having one or more carbon-carbon triple bonds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic acetylenes") AnnotationAssertion( "CHEBI:33650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic acetylene") SubClassOf( ) # Class: (aliphatic compound) AnnotationAssertion( "Any acyclic or cyclic, saturated or unsaturated carbon compound, excluding aromatic compounds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aliphatic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic compound") SubClassOf( ) # Class: (alicyclic compound) AnnotationAssertion( "An aliphatic compound having a carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alicyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alicyclic compound") SubClassOf( ) SubClassOf( ) # Class: (aromatic compound) AnnotationAssertion( "A cyclically conjugated molecular entity with a stability (due to delocalization) significantly greater than that of a hypothetical localized structure (e.g. Kekule structure) is said to possess aromatic character.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aromatic compounds") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aromatic molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatics") AnnotationAssertion(Annotation( "ChEBI") "aromatische Verbindungen") AnnotationAssertion( "CHEBI:33655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic compound") SubClassOf( ) # Class: (arene) AnnotationAssertion( "Any monocyclic or polycyclic aromatic hydrocarbon.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "arenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "aromatic hydrocarbons") AnnotationAssertion( "CHEBI:33658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arene") SubClassOf( ) SubClassOf( ) # Class: (organic aromatic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic aromatic compounds") AnnotationAssertion( "CHEBI:33659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic aromatic compound") SubClassOf( ) SubClassOf( ) # Class: (monocyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocyclic compounds") AnnotationAssertion( "CHEBI:33661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocyclic compound") SubClassOf( ) # Class: (annulene) AnnotationAssertion( "A mancude monocyclic hydrocarbon without side chains of the general formula CnHn (n is an even number) or CnHn+1 (n is an odd number). In systematic nomenclature an annulene with seven or more carbon atoms may be named [n]annulene, where n is the number of carbon atoms.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "annulene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "annulenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "annulene") SubClassOf( ) # Class: (cyclic hydrocarbon) AnnotationAssertion(Annotation( "ChEBI") "cyclic hydrocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic hydrocarbons") AnnotationAssertion( "CHEBI:33663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic hydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (monocyclic hydrocarbon) AnnotationAssertion(Annotation( "ChEBI") "monocyclic hydrocarbon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monocyclic hydrocarbons") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocyclic hydrocarbons") AnnotationAssertion( "CHEBI:33664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocyclic hydrocarbon") SubClassOf( ) # Class: (polycyclic hydrocarbon) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polycyclic hydrocarbon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polycyclic hydrocarbons") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic hydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (heteromonocyclic compound) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heteromonocyclic compound") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heteromonocyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteromonocyclic compound") SubClassOf( ) SubClassOf( ) # Class: (heteropolycyclic compound) AnnotationAssertion( "A polycyclic compound in which at least one of the rings contains at least one non-carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heteropolycyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyheterocyclic compounds") AnnotationAssertion( "CHEBI:33671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteropolycyclic compound") SubClassOf( ) SubClassOf( ) # Class: (heterobicyclic compound) AnnotationAssertion( "A bicyclic compound in which at least one of the rings contains at least one skeletal heteroatom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heterobicyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterobicyclic compound") SubClassOf( ) SubClassOf( ) # Class: (zinc group molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc group molecular entities") AnnotationAssertion( "CHEBI:33673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc group molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (s-block molecular entity) AnnotationAssertion( "An s-block molecular entity is a molecular entity containing one or more atoms of an s-block element.") AnnotationAssertion(Annotation( "ChEBI") "s-block molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "s-block compounds") AnnotationAssertion(Annotation( "ChEBI") "s-block molecular entities") AnnotationAssertion( "CHEBI:33674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "s-block molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-block molecular entity) AnnotationAssertion( "A main group molecular entity that contains one or more atoms of a p-block element.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "p-block compounds") AnnotationAssertion(Annotation( "ChEBI") "p-block molecular entities") AnnotationAssertion(Annotation( "ChEBI") "p-block molecular entitiy") AnnotationAssertion( "CHEBI:33675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-block molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (d-block molecular entity) AnnotationAssertion( "A d-block molecular entity is a molecular entity containing one or more atoms of a d-block element.") AnnotationAssertion(Annotation( "ChEBI") "d-block molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "d-block compounds") AnnotationAssertion(Annotation( "ChEBI") "d-block molecular entities") AnnotationAssertion( "CHEBI:33676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "d-block molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (f-block molecular entity) AnnotationAssertion( "A molecular entity containing one or more atoms of an f-block element.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "f-block compounds") AnnotationAssertion(Annotation( "ChEBI") "f-block molecular entities") AnnotationAssertion( "CHEBI:33677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "f-block molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrides) AnnotationAssertion( "Hydrides are chemical compounds of hydrogen with other chemical elements.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrides") SubClassOf( ) SubClassOf( ) # Class: (oxygen hydride) AnnotationAssertion(Annotation( "ChEBI") "oxygen hydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrides of oxygen") AnnotationAssertion(Annotation( "ChEBI") "oxygen hydrides") AnnotationAssertion( "CHEBI:33693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxygen hydride") SubClassOf( ) # Class: (biomacromolecule) AnnotationAssertion( "A macromolecule formed by a living organism.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "biopolymer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Biopolymere") AnnotationAssertion(Annotation( "ChEBI") "biomacromolecules") AnnotationAssertion(Annotation( "ChEBI") "biopolymers") AnnotationAssertion( "CHEBI:33694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biomacromolecule") SubClassOf( ) SubClassOf( ) # Class: (information biomacromolecule) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "genetically encoded biomacromolecules") AnnotationAssertion(Annotation( "ChEBI") "genetically encoded biopolymers") AnnotationAssertion(Annotation( "ChEBI") "information biomacromolecules") AnnotationAssertion(Annotation( "ChEBI") "information biopolymers") AnnotationAssertion(Annotation( "ChEBI") "information macromolecule") AnnotationAssertion(Annotation( "ChEBI") "information macromolecules") AnnotationAssertion( "CHEBI:33695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "information biomacromolecule") SubClassOf( ) # Class: (nucleic acid) AnnotationAssertion( "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose or 2-deoxy-D-ribose and phosphoric acid.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nucleic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NA") AnnotationAssertion(Annotation( "ChEBI") "Nukleinsaeure") AnnotationAssertion(Annotation( "ChEBI") "Nukleinsaeuren") AnnotationAssertion(Annotation( "ChEBI") "acide nucleique") AnnotationAssertion(Annotation( "ChEBI") "acides nucleiques") AnnotationAssertion(Annotation( "ChEBI") "acido nucleico") AnnotationAssertion(Annotation( "ChEBI") "acidos nucleicos") AnnotationAssertion( "CHEBI:33696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleic acid) AnnotationAssertion( "High molecular weight, linear polymers, composed of nucleotides containing ribose and linked by phosphodiester bonds; RNA is central to the synthesis of proteins.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63231-63-0") AnnotationAssertion(Annotation( "IUPAC") "ribonucleic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ribonucleic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "RNA") AnnotationAssertion(Annotation( "UniProt") "RNA") AnnotationAssertion(Annotation( "ChEBI") "RNS") AnnotationAssertion(Annotation( "ChEBI") "Ribonukleinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "pentosenucleic acids") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acids") AnnotationAssertion(Annotation( "ChEBI") "ribose nucleic acid") AnnotationAssertion(Annotation( "ChEBI") "yeast nucleic acid") AnnotationAssertion( "CHEBI:33697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proteinogenic amino-acid residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residues") AnnotationAssertion(Annotation( "ChEBI") "common amino acid residues") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid residues") AnnotationAssertion(Annotation( "ChEBI") "standard amino acid residues") AnnotationAssertion(Annotation( "ChEBI") "standard amino-acid residues") AnnotationAssertion( "CHEBI:33700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteinogenic amino-acid residue") SubClassOf( ) # Class: (polyatomic cation) AnnotationAssertion( "A cation consisting of more than one atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyatomic cations") AnnotationAssertion( "CHEBI:33702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyatomic cation") SubClassOf( ) SubClassOf( ) # Class: (amino-acid cation) AnnotationAssertion(Annotation( "ChEBI") "amino-acid cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid cation") AnnotationAssertion(Annotation( "ChEBI") "amino-acid cations") AnnotationAssertion( "CHEBI:33703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino acid) AnnotationAssertion( "An amino acid in which the amino group is located on the carbon atom at the position alpha to the carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.05870") AnnotationAssertion( "74.02420") AnnotationAssertion( "NC([*])C(O)=O") AnnotationAssertion( "CHEBI:10208") AnnotationAssertion( "CHEBI:13779") AnnotationAssertion( "CHEBI:22442") AnnotationAssertion( "CHEBI:2642") AnnotationAssertion( "KEGG:C00045") AnnotationAssertion( "KEGG:C05167") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-amino acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amino acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amino acids") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino acids") AnnotationAssertion(Annotation( "JCBN") "alpha-amino acids") AnnotationAssertion(Annotation( "IUPAC") "alpha-amino carboxylic acids") AnnotationAssertion( "CHEBI:33704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-amino acid) AnnotationAssertion( "A non-proteinogenic amino acid in which the amino group is located on the carbon atom at the position beta to the carboxy group.") AnnotationAssertion(Annotation( "ChEBI") "beta-amino acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-amino acids") AnnotationAssertion( "CHEBI:33706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-amino acid") SubClassOf( ) # Class: (gamma-amino acid) AnnotationAssertion( "A non-proteinogenic amino-acid in which the amino group is located on the carbon atom at the position gamma to the carboxy group.") AnnotationAssertion(Annotation( "ChEBI") "gamma-amino acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gamma-amino acids") AnnotationAssertion( "CHEBI:33707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino-acid residue) AnnotationAssertion( "When two or more amino acids combine to form a peptide, the elements of water are removed, and what remains of each amino acid is called an amino-acid residue.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amino-acid residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid residue") AnnotationAssertion(Annotation( "JCBN") "amino-acid residues") AnnotationAssertion( "CHEBI:33708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino acid) AnnotationAssertion( "A carboxylic acid containing one or more amino groups.") AnnotationAssertion( "CHEBI:13815") AnnotationAssertion( "CHEBI:22477") AnnotationAssertion( "Wikipedia:Amino_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aminocarbonsaeure") AnnotationAssertion(Annotation( "ChEBI") "Aminokarbonsaeure") AnnotationAssertion(Annotation( "ChEBI") "Aminosaeure") AnnotationAssertion(Annotation( "ChEBI") "amino acids") AnnotationAssertion( "CHEBI:33709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (capreomycin) AnnotationAssertion( "0") AnnotationAssertion( "C25H43N14O7R") AnnotationAssertion( "522.519") AnnotationAssertion( "522.24113") AnnotationAssertion( "NC1NC(CC=N1)[C@@H]1NC(=O)\\C(NC(=O)[C@@H](CN[*])NC(=O)[C@@H](C[*])NC(=O)[C@@H](N)CNC1=O)=C\\NC(N)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:11003-38-6") AnnotationAssertion( "KEGG:C01790") AnnotationAssertion( "KEGG:D07607") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Capreomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "capreomycins") AnnotationAssertion( "CHEBI:3371") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "capreomycin") SubClassOf( ) # Class: (alpha-amino-acid residue) AnnotationAssertion( "An amino-acid residue derived from an alpha-amino acid.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2NOR") AnnotationAssertion( "56.043") AnnotationAssertion( "56.01364") AnnotationAssertion( "*-NC([*])C(-*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residues") AnnotationAssertion(Annotation( "UniProt") "an alpha-amino acid residue") AnnotationAssertion( "CHEBI:33710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C-terminal amino-acid residue) AnnotationAssertion( "The residue in a peptide that has a free carboxyl group, or at least does not acylate another amino-acid residue, is called C-terminal.") AnnotationAssertion(Annotation( "IUPAC") "C-terminal amino-acid residue") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "C-terminal residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-terminal amino-acid residues") AnnotationAssertion(Annotation( "ChEBI") "carboxyl-terminal residue") AnnotationAssertion( "CHEBI:33711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-terminal amino-acid residue") SubClassOf( ) # Class: (C-terminal alpha-amino-acid residue) AnnotationAssertion( "Any C-terminal amino-acid residue derived from an alpha-amino-acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-terminal alpha-amino-acid residues") AnnotationAssertion( "CHEBI:33713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-terminal alpha-amino-acid residue") SubClassOf( ) SubClassOf( ) # Class: (C-terminal proteinogenic amino-acid residue) AnnotationAssertion( "Any C-terminal alpha-amino-acid residue derived from a proteinogenic amino acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-terminal canonical amino-acid residue") AnnotationAssertion(Annotation( "ChEBI") "C-terminal canonical amino-acid residues") AnnotationAssertion(Annotation( "ChEBI") "C-terminal proteinogenic amino-acid residues") AnnotationAssertion( "CHEBI:33717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-terminal proteinogenic amino-acid residue") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino-acid cation) AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino acid cations") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid cations") AnnotationAssertion( "CHEBI:33719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate acid) AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acids") AnnotationAssertion( "CHEBI:33720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate acid anion) AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid anions") AnnotationAssertion( "CHEBI:33721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proteinogenic amino-acid residue cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue cation") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid residue cations") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid residue cations") AnnotationAssertion( "CHEBI:33727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteinogenic amino-acid residue cation") SubClassOf( ) SubClassOf( ) # Class: (tetritol) AnnotationAssertion(Annotation( "ChEBI") "tetritol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetritols") AnnotationAssertion( "CHEBI:33729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetritol") SubClassOf( ) # Class: (abarelix) AnnotationAssertion( "A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence.") AnnotationAssertion( "0") AnnotationAssertion( "C72H95ClN14O14") AnnotationAssertion( "InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1") AnnotationAssertion( "AIWRTTMUVOZGPW-HSPKUQOVSA-N") AnnotationAssertion( "1416.06300") AnnotationAssertion( "1414.68407") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8895061") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:183552-38-7") AnnotationAssertion(Annotation( "DrugBank") "CAS:183552-38-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:183552-38-7") AnnotationAssertion( "DrugBank:DB00106") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:35") AnnotationAssertion( "KEGG:D02738") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11462984") AnnotationAssertion( "Wikipedia:Abarelix") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N(6)-isopropyl-L-lysyl-L-prolyl-D-alaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "abarelix") AnnotationAssertion( "CHEBI:337298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "abarelix") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (capsaicin) AnnotationAssertion( "0") AnnotationAssertion( "C18H27NO3") AnnotationAssertion( "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+") AnnotationAssertion( "YKPUWZUDDOIDPM-SOFGYWHQSA-N") AnnotationAssertion( "305.41190") AnnotationAssertion( "305.19909") AnnotationAssertion( "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O") AnnotationAssertion( "BPDB:1630") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2816484") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:404-86-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:404-86-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3064") AnnotationAssertion( "KEGG:C06866") AnnotationAssertion( "KEGG:D00250") AnnotationAssertion( "Wikipedia:Capsaicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Capsaicin") AnnotationAssertion(Annotation( "UniProt") "capsaicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-8-Methyl-N-vanillyl-6-nonenamide") AnnotationAssertion(Annotation( "ChemIDplus") "Isodecenoic acid vanillylamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Zostrix") AnnotationAssertion(Annotation( "ChemIDplus") "trans-8-Methyl-N-vanillyl-6-nonenamide") AnnotationAssertion( "CHEBI:3374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "capsaicin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromium group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "chromium group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium group molecular entities") AnnotationAssertion( "CHEBI:33741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "manganese group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "manganese group molecular entities") AnnotationAssertion( "CHEBI:33743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "iron group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron group molecular entities") AnnotationAssertion( "CHEBI:33744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "copper group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "copper group molecular entities") AnnotationAssertion( "CHEBI:33745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vanadium group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "vanadium group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vanadium group molecular entities") AnnotationAssertion( "CHEBI:33746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadium group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nickel group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "nickel group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nickel group molecular entities") AnnotationAssertion( "CHEBI:33747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (platinum molecular entity) AnnotationAssertion(Annotation( "ChEBI") "platinum molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "platinum compounds") AnnotationAssertion(Annotation( "ChEBI") "platinum molecular entities") AnnotationAssertion( "CHEBI:33749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platinum molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexonic acid) AnnotationAssertion( "Any aldonic acid formed by oxidising the aldehyde group of an aldohexose to a carboxylic acid group.") AnnotationAssertion(Annotation( "ChEBI") "hexonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldohexonic acids") AnnotationAssertion(Annotation( "ChEBI") "hexonic acids") AnnotationAssertion( "CHEBI:33752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexonic acid") SubClassOf( ) # Class: (hexonate) AnnotationAssertion(Annotation( "ChEBI") "hexonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldohexonates") AnnotationAssertion(Annotation( "ChEBI") "hexonates") AnnotationAssertion( "CHEBI:33760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexonate") SubClassOf( ) # Class: (cobalt group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "cobalt group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobalt group molecular entities") AnnotationAssertion( "CHEBI:33767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (titanium group molecular entity) AnnotationAssertion(Annotation( "ChEBI") "titanium group molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "titanium group molecular entities") AnnotationAssertion( "CHEBI:33768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium group molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lanthanoid molecular entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lanthanoid compounds") AnnotationAssertion(Annotation( "ChEBI") "lanthanoid molecular entities") AnnotationAssertion( "CHEBI:33775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lanthanoid molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (canonical nucleoside residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical nucleoside residues") AnnotationAssertion(Annotation( "CBN") "common nucleoside residues") AnnotationAssertion(Annotation( "CBN") "nucleoside residue") AnnotationAssertion(Annotation( "ChEBI") "standard nucleoside residues") AnnotationAssertion( "CHEBI:33791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canonical nucleoside residue") SubClassOf( ) # Class: (canonical ribonucleoside residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "N") AnnotationAssertion(Annotation( "CBN") "Nuc") AnnotationAssertion(Annotation( "ChEBI") "canonical ribonucleoside residues") AnnotationAssertion(Annotation( "CBN") "common ribonucleoside residue") AnnotationAssertion(Annotation( "CBN") "common ribonucleoside residues") AnnotationAssertion(Annotation( "ChEBI") "standard ribonucleoside residues") AnnotationAssertion( "CHEBI:33792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canonical ribonucleoside residue") SubClassOf( ) # Class: (tetraric acid anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrarate") AnnotationAssertion(Annotation( "ChEBI") "tetrarates") AnnotationAssertion(Annotation( "ChEBI") "tetraric acid anions") AnnotationAssertion( "CHEBI:33798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetraric acid anion") SubClassOf( ) # Class: (captopril) AnnotationAssertion( "A L-proline derivative in which L-proline is substituted on nitrogen with a (2S)-2-methyl-3-sulfanylpropanoyl group. It is used as an anti-hypertensive ACE inhibitor drug.") AnnotationAssertion( "0") AnnotationAssertion( "C9H15NO3S") AnnotationAssertion( "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1") AnnotationAssertion( "FAKRSMQSSFJEIM-RQJHMYQMSA-N") AnnotationAssertion( "217.28500") AnnotationAssertion( "217.07726") AnnotationAssertion( "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:477887") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62571-86-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:62571-86-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:62571-86-2") AnnotationAssertion( "DrugBank:DB01197") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:484") AnnotationAssertion( "KEGG:D00251") AnnotationAssertion( "LINCS:LSM-5648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23137627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23278692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23299024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23328620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23397376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23410042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23422724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23435971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2420897") AnnotationAssertion( "Patent:US4046889") AnnotationAssertion( "Patent:US4105776") AnnotationAssertion( "Wikipedia:Captopril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Acepress") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Apopril") AnnotationAssertion(Annotation( "ChEBI") "CP") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Capoten") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Captolane") AnnotationAssertion(Annotation( "DrugBank") "Captopryl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Captoril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cesplon") AnnotationAssertion(Annotation( "ChemIDplus") "D-2-methyl-3-mercaptopropanoyl-L-proline") AnnotationAssertion(Annotation( "ChemIDplus") "D-3-mercapto-2-methylpropanoyl-L-proline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dilabar") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Garranil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hypertil") AnnotationAssertion(Annotation( "DrugBank") "L-Captopril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lopirin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tenosbon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tensobon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tensoprel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "captopril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "captoprilum") AnnotationAssertion( "CHEBI:3380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "captopril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gluconates) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gluconates") SubClassOf( ) # Class: (organic hydroxy compound) AnnotationAssertion( "An organic compound having at least one hydroxy group attached to a carbon atom.") AnnotationAssertion( "CHEBI:64710") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic alcohol") AnnotationAssertion(Annotation( "ChEBI") "organic hydroxy compounds") AnnotationAssertion( "CHEBI:33822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic hydroxy compound") SubClassOf( ) SubClassOf( ) # Class: (enol) AnnotationAssertion( "Alkenols; the term refers specifically to vinylic alcohols, which have the structure HOCR'=CR2. Enols are tautomeric with aldehydes (R' = H) or ketones (R' =/= H).") AnnotationAssertion( "0") AnnotationAssertion( "C2HOR3") AnnotationAssertion( "41.029") AnnotationAssertion( "41.00274") AnnotationAssertion( "OC(=C(*)*)*") AnnotationAssertion(Annotation( "IUPAC") "enol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "enols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "alkenols") AnnotationAssertion(Annotation( "ChEBI") "enols") AnnotationAssertion( "CHEBI:33823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic cyclic compound) AnnotationAssertion( "Any organic molecule that consists of atoms connected in the form of a ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic cyclic compounds") AnnotationAssertion( "CHEBI:33832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic cyclic compound") SubClassOf( ) SubClassOf( ) # Class: (heteroarene) AnnotationAssertion( "A heterocyclic compound formally derived from an arene by replacement of one or more methine (-C=) and/or vinylene (-CH=CH-) groups by trivalent or divalent heteroatoms, respectively, in such a way as to maintain the continuous pi-electron system characteristic of aromatic systems and a number of out-of-plane pi-electrons corresponding to the Hueckel rule (4n+2).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heteroarenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "hetarenes") AnnotationAssertion( "CHEBI:33833") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroarene") SubClassOf( ) SubClassOf( ) # Class: (anthrone) AnnotationAssertion( "A member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10O") AnnotationAssertion( "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2") AnnotationAssertion( "RJGDLRCDCYRQOQ-UHFFFAOYSA-N") AnnotationAssertion( "194.22860") AnnotationAssertion( "194.07316") AnnotationAssertion( "O=C1c2ccccc2Cc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1910173") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-44-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-44-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:875472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14500876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21452374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21462270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21659042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23212388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8234446") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1910173") AnnotationAssertion( "Wikipedia:Anthrone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthracen-9(10H)-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "anthrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9(10H)-anthracenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9,10-dihydro-9-oxoanthracene") AnnotationAssertion(Annotation( "ChemIDplus") "9-oxoanthracene") AnnotationAssertion(Annotation( "ChEBI") "Az-O") AnnotationAssertion(Annotation( "ChemIDplus") "anthranone") AnnotationAssertion(Annotation( "ChemIDplus") "carbothrone") AnnotationAssertion( "CHEBI:33835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthrone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzenoid aromatic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzenoid aromatic compounds") AnnotationAssertion(Annotation( "ChEBI") "benzenoid compound") AnnotationAssertion( "CHEBI:33836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenoid aromatic compound") SubClassOf( ) SubClassOf( ) # Class: (conjugated protein) AnnotationAssertion( "Conjugated protein is a protein that contains a non-peptide component, usually in stoichiometric proportion.") AnnotationAssertion( "COMe:PRX000001") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "conjugated proteins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "COMe") "complex protein") AnnotationAssertion( "CHEBI:33837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "conjugated protein") SubClassOf( ) # Class: (nucleoside) AnnotationAssertion( "An N-glycosyl compound that has both a nucleobase, normally adenine, guanine, xanthine, thymine, cytosine or uracil, and either a ribose or deoxyribose as functional parents.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O3R2") AnnotationAssertion( "116.115") AnnotationAssertion( "116.04734") AnnotationAssertion( "[C@H]1([C@H]([C@@H](*)[C@@H](O1)*)O)CO") AnnotationAssertion( "CHEBI:13661") AnnotationAssertion( "CHEBI:25611") AnnotationAssertion( "CHEBI:7647") AnnotationAssertion( "KEGG:C00801") AnnotationAssertion( "Wikipedia:Nucleoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleoside") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nucleosides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a nucleoside") AnnotationAssertion(Annotation( "ChEBI") "nucleosides") AnnotationAssertion( "CHEBI:33838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macromolecule) AnnotationAssertion( "A macromolecule is a molecule of high relative molecular mass, the structure of which essentially comprises the multiple repetition of units derived, actually or conceptually, from molecules of low relative molecular mass.") AnnotationAssertion( "Wikipedia:Macromolecule") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "macromolecule") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "macromolecules") AnnotationAssertion(Annotation( "ChEBI") "polymer") AnnotationAssertion(Annotation( "IUPAC") "polymer molecule") AnnotationAssertion(Annotation( "ChEBI") "polymers") AnnotationAssertion( "CHEBI:33839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macromolecule") SubClassOf( ) # Class: (aromatic annulene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic annulenes") AnnotationAssertion( "CHEBI:33842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic annulene") SubClassOf( ) SubClassOf( ) # Class: (monocyclic arene) AnnotationAssertion( "A monocyclic aromatic hydrocarbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocyclic arenes") AnnotationAssertion( "CHEBI:33847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocyclic arene") SubClassOf( ) # Class: (polycyclic arene) AnnotationAssertion( "A polycyclic aromatic hydrocarbon.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15198916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25679824") AnnotationAssertion( "Wikipedia:Polycyclic_aromatic_hydrocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PAH") AnnotationAssertion(Annotation( "ChEBI") "PAHs") AnnotationAssertion(Annotation( "ChEBI") "polycyclic arenes") AnnotationAssertion(Annotation( "ChEBI") "polycyclic aromatic hydrocarbons") AnnotationAssertion( "CHEBI:33848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic arene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbachol) AnnotationAssertion( "0") AnnotationAssertion( "C6H15ClN2O2") AnnotationAssertion( "C6H15N2O2.Cl") AnnotationAssertion( "InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H") AnnotationAssertion( "AIXAANGOTKPUOY-UHFFFAOYSA-N") AnnotationAssertion( "182.64900") AnnotationAssertion( "182.08221") AnnotationAssertion( "[Cl-].C[N+](C)(C)CCOC(N)=O") AnnotationAssertion( "CHEBI:41364") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3917459") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-83-2") AnnotationAssertion( "DrugBank:DB00411") AnnotationAssertion( "KEGG:D00524") AnnotationAssertion( "Patent:DE539329") AnnotationAssertion( "Patent:US1894162") AnnotationAssertion( "Wikipedia:Carbachol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "carbachol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-Carbamoyloxyethyl)trimethylammonium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "(2-Hydroxyethyl)trimethyl ammonium chloride carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "(2-Hydroxyethyl)trimethylammonium chloride carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Carbachol chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Choline carbamate chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Choline chloride, carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Choline chlorine carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Karbachol") AnnotationAssertion(Annotation( "ChemIDplus") "Karbamoylcholin chlorid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbachol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbacholum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbacol") AnnotationAssertion( "CHEBI:3385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbachol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenols) AnnotationAssertion( "Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring.") AnnotationAssertion( "0") AnnotationAssertion( "C6HOR5") AnnotationAssertion( "89.072") AnnotationAssertion( "89.00274") AnnotationAssertion( "C1(=C(C(=C(C(=C1*)*)*)*)*)O") AnnotationAssertion( "CHEBI:13664") AnnotationAssertion( "CHEBI:13825") AnnotationAssertion( "CHEBI:25969") AnnotationAssertion( "CHEBI:2857") AnnotationAssertion( "KEGG:C15584") AnnotationAssertion( "MetaCyc:Phenols") AnnotationAssertion( "Wikipedia:Phenols") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aryl alcohol") AnnotationAssertion(Annotation( "UniProt") "a phenol") AnnotationAssertion(Annotation( "IUPAC") "arenols") AnnotationAssertion( "CHEBI:33853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenols") SubClassOf( ) SubClassOf( ) # Class: (aromatic alcohol) AnnotationAssertion( "Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.") AnnotationAssertion( "0") AnnotationAssertion( "HOR") AnnotationAssertion( "17.007") AnnotationAssertion( "17.00274") AnnotationAssertion( "*O") AnnotationAssertion( "CHEBI:13818") AnnotationAssertion( "CHEBI:22620") AnnotationAssertion( "CHEBI:22640") AnnotationAssertion( "CHEBI:2831") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aromatic alcohol") AnnotationAssertion(Annotation( "ChEBI") "aromatic alcohols") AnnotationAssertion(Annotation( "ChEBI") "aryl alcohol") AnnotationAssertion(Annotation( "ChEBI") "aryl alcohols") AnnotationAssertion( "CHEBI:33854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic alcohol") SubClassOf( ) SubClassOf( ) # Class: (arenecarbaldehyde) AnnotationAssertion( "Any aldehyde in which the carbonyl group is attached to an aromatic moiety.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") AnnotationAssertion( "29.018") AnnotationAssertion( "29.00274") AnnotationAssertion( "*C(=O)[H]") AnnotationAssertion( "CHEBI:13819") AnnotationAssertion( "CHEBI:22621") AnnotationAssertion( "CHEBI:2832") AnnotationAssertion( "CHEBI:87908") AnnotationAssertion( "KEGG:C00193") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Aryl-Aldehyde") AnnotationAssertion(Annotation( "ChEBI") "arenecarbaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aromatic aldehyde") AnnotationAssertion(Annotation( "UniProt") "an aromatic aldehyde") AnnotationAssertion(Annotation( "ChEBI") "arenecarbaldehydes") AnnotationAssertion(Annotation( "ChEBI") "aryl aldehyde") AnnotationAssertion(Annotation( "ChEBI") "aryl aldehydes") AnnotationAssertion( "CHEBI:33855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arenecarbaldehyde") SubClassOf( ) SubClassOf( ) # Class: (aromatic amino acid) AnnotationAssertion( "An amino acid whose structure includes an aromatic ring.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "88.085") AnnotationAssertion( "74.02420") AnnotationAssertion( "CHEBI:13820") AnnotationAssertion( "CHEBI:22623") AnnotationAssertion( "CHEBI:2835") AnnotationAssertion( "KEGG:C01021") AnnotationAssertion( "Wikipedia:Aromatic_amino_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aromatic amino acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic amino acids") AnnotationAssertion( "CHEBI:33856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic primary alcohol) AnnotationAssertion( "Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "*C(O)([H])[H]") AnnotationAssertion( "CHEBI:13823") AnnotationAssertion( "CHEBI:22628") AnnotationAssertion( "CHEBI:2838") AnnotationAssertion( "KEGG:C03485") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aromatic primary alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aromatic primary alcohol") AnnotationAssertion(Annotation( "ChEBI") "aromatic primary alcohols") AnnotationAssertion( "CHEBI:33857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic primary alcohol") SubClassOf( ) SubClassOf( ) # Class: (aromatic carboxylic acid) AnnotationAssertion( "Any carboxylic acid in which the carboxy group is directly bonded to an aromatic ring.") AnnotationAssertion( "CHEBI:13817") AnnotationAssertion( "CHEBI:13821") AnnotationAssertion( "CHEBI:2830") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic carboxylic acids") AnnotationAssertion( "CHEBI:33859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic amine) AnnotationAssertion( "An amino compound in which the amino group is linked directly to an aromatic system.") AnnotationAssertion( "CHEBI:13827") AnnotationAssertion( "CHEBI:22622") AnnotationAssertion( "CHEBI:22646") AnnotationAssertion( "CHEBI:2834") AnnotationAssertion( "CHEBI:2863") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic amines") AnnotationAssertion(Annotation( "ChEBI") "aryl amine") AnnotationAssertion(Annotation( "ChEBI") "aryl amines") AnnotationAssertion(Annotation( "ChEBI") "arylamine") AnnotationAssertion(Annotation( "ChEBI") "arylamines") AnnotationAssertion( "CHEBI:33860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic amine") SubClassOf( ) SubClassOf( ) # Class: (transition element coordination entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "transition element coordination entities") AnnotationAssertion(Annotation( "ChEBI") "transition metal coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "transition metal coordination entities") AnnotationAssertion( "CHEBI:33861") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "transition element coordination entity") SubClassOf( ) SubClassOf( ) # Class: (platinum coordination entity) AnnotationAssertion(Annotation( "ChEBI") "platinum coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "platinum coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "platinum coordination entities") AnnotationAssertion( "CHEBI:33862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platinum coordination entity") SubClassOf( ) SubClassOf( ) # Class: (carbamazepine) AnnotationAssertion( "A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12N2O") AnnotationAssertion( "InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)") AnnotationAssertion( "FFGPTBGBLSHEPO-UHFFFAOYSA-N") AnnotationAssertion( "236.26860") AnnotationAssertion( "236.09496") AnnotationAssertion( "NC(=O)N1c2ccccc2C=Cc2ccccc12") AnnotationAssertion( "CHEBI:115086") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1246090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:298-46-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:298-46-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:298-46-4") AnnotationAssertion( "DrugBank:DB00564") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:489") AnnotationAssertion( "HMDB:HMDB0014704") AnnotationAssertion( "KEGG:C06868") AnnotationAssertion( "KEGG:D00252") AnnotationAssertion( "LINCS:LSM-3610") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10411478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11071486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11129121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11240598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11475584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11595204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11888243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11891095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12073283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12228880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12475188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12749779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12799799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12957643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14160216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14572037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14581052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14713026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14723323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15165631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15557493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15665743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15683742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15820347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15850602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16033627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16150575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16245817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16394456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16437428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16538175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16562645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16616830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16990009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17027750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17028629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17207414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17582711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17873967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17949959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18163657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18415623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18637155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18652684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18656520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18969759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19135617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19473818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19741433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19921623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22322005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27967303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion( "Patent:US2004220187") AnnotationAssertion( "Patent:US2007167446") AnnotationAssertion( "Patent:US2011177136") AnnotationAssertion( "Patent:US2011245283") AnnotationAssertion( "Patent:US2948718") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1246090") AnnotationAssertion( "Wikipedia:Carbamazepine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5H-dibenzo[b,f]azepine-5-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Carbamoyl-5H-dibenz(b,f)azepine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Carbamoyl-5H-dibenzo(b,f)azepine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Carbamyl-5H-dibenzo(b,f)azepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-carbamoyl-5H-dibenz[b,f]azepine") AnnotationAssertion(Annotation( "ChemIDplus") "5H-Dibenz(b,f)azepine-5-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "Carbamazepen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Carnexiv") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbamazepina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbamazepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbamazepinum") AnnotationAssertion( "CHEBI:3387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamazepine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalt molecular entity) AnnotationAssertion(Annotation( "ChEBI") "cobalt molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobalt compounds") AnnotationAssertion(Annotation( "ChEBI") "cobalt molecular entities") AnnotationAssertion( "CHEBI:33888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobalt coordination entity) AnnotationAssertion(Annotation( "ChEBI") "cobalt coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobalt coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "cobalt coordination entities") AnnotationAssertion( "CHEBI:33890") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt coordination entity") SubClassOf( ) SubClassOf( ) # Class: (iron coordination entity) AnnotationAssertion(Annotation( "ChEBI") "iron coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "iron coordination entities") AnnotationAssertion( "CHEBI:33892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron coordination entity") SubClassOf( ) SubClassOf( ) # Class: (reagent) AnnotationAssertion( "A substance used in a chemical reaction to detect, measure, examine, or produce other substances.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "reagent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "reactif") AnnotationAssertion(Annotation( "IUPAC") "reactivo") AnnotationAssertion(Annotation( "ChEBI") "reagents") AnnotationAssertion( "CHEBI:33893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reagent") SubClassOf( ) # Class: (carbaryl) AnnotationAssertion( "A carbamate ester obtained by the formal condensation of 1-naphthol with methylcarbamic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11NO2") AnnotationAssertion( "InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)") AnnotationAssertion( "CVXBEEMKQHEXEN-UHFFFAOYSA-N") AnnotationAssertion( "201.22128") AnnotationAssertion( "201.07898") AnnotationAssertion( "CNC(=O)Oc1cccc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-25-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-25-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-25-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3066") AnnotationAssertion( "KEGG:C07491") AnnotationAssertion( "KEGG:D07613") AnnotationAssertion( "LINCS:LSM-37123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15092421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15092693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19025094") AnnotationAssertion( "PPDB:115") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1875862") AnnotationAssertion( "Wikipedia:Carbaryl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbaryl") AnnotationAssertion(Annotation( "UniProt") "carbaryl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalen-1-yl methylcarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Naphthalenol, methylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "1-Naphthalenyl methylcarbamate") AnnotationAssertion(Annotation( "ChEBI") "1-Naphthyl N-methylcarbamate") AnnotationAssertion(Annotation( "ChEBI") "1-naphthol N-methylcarbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbaril") AnnotationAssertion(Annotation( "ChemIDplus") "N-Methyl-1-naphthyl carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "N-Methyl-alpha-naphthylurethan") AnnotationAssertion(Annotation( "ChemIDplus") "Sevin") AnnotationAssertion(Annotation( "ChEBI") "alpha-Naphthyl N-methylcarbamate") AnnotationAssertion( "CHEBI:3390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbaryl") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (molluscicide) AnnotationAssertion( "A substance used to destroy pests of the phylum Mollusca.") AnnotationAssertion( "Wikipedia:Molluscicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "molluscicides") AnnotationAssertion( "CHEBI:33904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "molluscicide") SubClassOf( ) # Class: (cobalt corrinoid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobalt corrinoids") AnnotationAssertion(Annotation( "ChEBI") "cobalt-corrinoids") AnnotationAssertion( "CHEBI:33906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobalt corrinoid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (metallotetrapyrrole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metal-tetrapyrrole") AnnotationAssertion(Annotation( "ChEBI") "metal-tetrapyrrole complex") AnnotationAssertion(Annotation( "ChEBI") "metallotetrapyrroles") AnnotationAssertion( "CHEBI:33909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metallotetrapyrrole") SubClassOf( ) # Class: (chlorins) AnnotationAssertion( "Dihydroporphyrin compounds where saturated carbon atoms are located at the nonfused carbon atoms of one of the pyrrole rings.") AnnotationAssertion(Annotation( "JCBN") "chlorins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:33910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorins") SubClassOf( ) # Class: (corrinoid) AnnotationAssertion( "A derivative of the corrin nucleus, which contains four reduced or partly reduced pyrrole rings joined in a macrocycle by three =C- groups and one direct carbon-carbon bond linking alpha positions.") AnnotationAssertion( "0") AnnotationAssertion( "C19HN4R21") AnnotationAssertion( "285.239") AnnotationAssertion( "285.02012") AnnotationAssertion( "CHEBI:23391") AnnotationAssertion( "CHEBI:3890") AnnotationAssertion( "KEGG:C06021") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Corrinoid") AnnotationAssertion(Annotation( "UniProt") "corrinoid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "corrinoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Corrinoid protein") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Corrinoid protein Co+") AnnotationAssertion(Annotation( "ChEBI") "Korrinoid") AnnotationAssertion(Annotation( "IUPAC") "corrinoide") AnnotationAssertion(Annotation( "IUPAC") "corrinoides") AnnotationAssertion( "CHEBI:33913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "corrinoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldopentose) AnnotationAssertion( "A pentose with a (potential) aldehyde group at one end.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10723607") AnnotationAssertion(Annotation( "ChEBI") "aldopentose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldopentoses") AnnotationAssertion( "CHEBI:33916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldopentose") SubClassOf( ) SubClassOf( ) # Class: (aldohexose) AnnotationAssertion( "A hexose with a (potential) aldehyde group at one end.") AnnotationAssertion( "CHEBI:2558") AnnotationAssertion(Annotation( "ChEBI") "aldohexose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldohexoses") AnnotationAssertion( "CHEBI:33917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldohexose") SubClassOf( ) SubClassOf( ) # Class: (carbenicillin) AnnotationAssertion( "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side-chain.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18N2O6S") AnnotationAssertion( "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1") AnnotationAssertion( "FPPNZSSZRUTDAP-UWFZAAFLSA-N") AnnotationAssertion( "378.40070") AnnotationAssertion( "378.08856") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(O)=O)c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1230663") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4697-36-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4697-36-3") AnnotationAssertion( "DrugBank:DB00578") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:492") AnnotationAssertion( "HMDB:HMDB0014717") AnnotationAssertion( "KEGG:C06869") AnnotationAssertion( "KEGG:D07614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22648337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6176550") AnnotationAssertion( "Patent:US3142673") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1230663") AnnotationAssertion( "Wikipedia:Carbenicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-carboxy-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[carboxy(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "CBPC") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenylmalonamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-carboxybenzylpencillin") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-phenyl(carboxymethylpenicillin)") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "carbenicilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "carbenicillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "carbenicilline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "carbenicillinum") AnnotationAssertion(Annotation( "DrugBank") "carboxybenzylpenicillin") AnnotationAssertion( "CHEBI:3393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbenicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macronutrient) AnnotationAssertion( "Any nutrient required in large quantities by organisms throughout their life in order to orchestrate a range of physiological functions. Macronutrients are usually chemical elements (carbon, hydrogen, nitrogen, oxygen, phosphorus and sulfur) that humans consume in the largest quantities. Calcium, sodium, magnesium and potassium are sometimes included as macronutrients because they are required in relatively large quantities compared with other vitamins and minerals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "macronutrients") AnnotationAssertion( "CHEBI:33937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macronutrient") SubClassOf( ) # Class: (ribose) AnnotationAssertion( "Any aldopentose where the open-chain form has all the hydroxy groups on the same side in the Fischer projection. Occurrs in two enantiomeric forms, D- and L-ribose, of which only the former is found in nature.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "150.130") AnnotationAssertion( "150.05282") AnnotationAssertion( "CHEBI:26564") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ribo-pentose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ribose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "Rib") AnnotationAssertion( "CHEBI:33942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribose") SubClassOf( ) # Class: (carbidopa) AnnotationAssertion( "The hydrate of 3-(3,4-dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O5") AnnotationAssertion( "InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1") AnnotationAssertion( "QTAOMKOIBXZKND-PPHPATTJSA-N") AnnotationAssertion( "244.24440") AnnotationAssertion( "244.10592") AnnotationAssertion( "O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O") AnnotationAssertion( "CHEBI:212626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38821-49-7") AnnotationAssertion( "DrugBank:DB00190") AnnotationAssertion( "KEGG:D00558") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10841799") AnnotationAssertion( "Patent:DE2062285") AnnotationAssertion( "Patent:DE2062332") AnnotationAssertion( "Patent:GB940596") AnnotationAssertion( "Patent:US3462536") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid--water (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid monohydrate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid monohydrate") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-carbidopa hydrate") AnnotationAssertion(Annotation( "ChEBI") "(S)-carbidopa hydrate") AnnotationAssertion(Annotation( "ChEBI") "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbidopa") AnnotationAssertion(Annotation( "ChEBI") "carbidopa hydrate") AnnotationAssertion(Annotation( "DrugBank") "carbidopa monohydrate") AnnotationAssertion(Annotation( "ChEBI") "carbidopum monohydricum") AnnotationAssertion( "CHEBI:3395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbidopa") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (halide salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halide salts") AnnotationAssertion(Annotation( "ChEBI") "halides") AnnotationAssertion( "CHEBI:33958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halide salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silver molecular entity) AnnotationAssertion(Annotation( "ChEBI") "silver molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "silver compounds") AnnotationAssertion(Annotation( "ChEBI") "silver molecular entities") AnnotationAssertion( "CHEBI:33964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silver molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silver salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "silver salts") AnnotationAssertion( "CHEBI:33968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silver salt") SubClassOf( ) # Class: (gold molecular entity) AnnotationAssertion(Annotation( "ChEBI") "gold molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gold compounds") AnnotationAssertion(Annotation( "ChEBI") "gold molecular entities") AnnotationAssertion( "CHEBI:33969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gold molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gold coordination entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gold coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "gold coordination entities") AnnotationAssertion( "CHEBI:33971") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gold coordination entity") SubClassOf( ) SubClassOf( ) # Class: (magnesium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium salts") AnnotationAssertion( "CHEBI:33975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium salt") SubClassOf( ) SubClassOf( ) # Class: (magnesium coordination entity) AnnotationAssertion(Annotation( "ChEBI") "magnesium coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "magnesium coordination entities") AnnotationAssertion( "CHEBI:33976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium coordination entity") SubClassOf( ) SubClassOf( ) # Class: (metallic base) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metallic bases") AnnotationAssertion( "CHEBI:33977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metallic base") SubClassOf( ) # Class: (alkali metal hydroxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkali metal base") AnnotationAssertion(Annotation( "ChEBI") "alkali metal bases") AnnotationAssertion(Annotation( "ChEBI") "alkali metal hydroxides") AnnotationAssertion( "CHEBI:33978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkali metal hydroxide") SubClassOf( ) SubClassOf( ) # Class: (carbinoxamine) AnnotationAssertion( "An organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19ClN2O") AnnotationAssertion( "InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3") AnnotationAssertion( "OJFSXZCBGQGRNV-UHFFFAOYSA-N") AnnotationAssertion( "290.78800") AnnotationAssertion( "290.11859") AnnotationAssertion( "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion( "CHEBI:166273") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:250475") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:486-16-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:486-16-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:486-16-8") AnnotationAssertion( "DrugBank:DB00748") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:499") AnnotationAssertion( "HMDB:HMDB0014886") AnnotationAssertion( "KEGG:C06871") AnnotationAssertion( "KEGG:D07617") AnnotationAssertion( "LINCS:LSM-1435") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6094812") AnnotationAssertion( "Patent:US2606195") AnnotationAssertion( "Patent:US2800485") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:250475") AnnotationAssertion( "Wikipedia:Carbinoxamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carbinoxamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-carbinoxamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbinoxamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbinoxamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbinoxamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "carbinoxamine base") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbinoxaminum") AnnotationAssertion(Annotation( "ChemIDplus") "paracarbinoxamine") AnnotationAssertion(Annotation( "ChEMBL") "{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine") AnnotationAssertion( "CHEBI:3398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbinoxamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkaline earth hydroxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth base") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth bases") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth hydroxides") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth bases") AnnotationAssertion(Annotation( "ChEBI") "alkaline-earth hydroxides") AnnotationAssertion( "CHEBI:33989") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth hydroxide") SubClassOf( ) SubClassOf( ) # Class: (carboprost) AnnotationAssertion( "Prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy.") AnnotationAssertion( "0") AnnotationAssertion( "C21H36O5") AnnotationAssertion( "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1") AnnotationAssertion( "DLJKPYFALUEJCK-IIELGFQLSA-N") AnnotationAssertion( "368.514") AnnotationAssertion( "368.25627") AnnotationAssertion( "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2949991") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35700-23-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:35700-23-3") AnnotationAssertion( "Chemspider:4444532") AnnotationAssertion( "DrugBank:DB00429") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:502") AnnotationAssertion( "KEGG:C06872") AnnotationAssertion( "KEGG:D02343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15104835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17267874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17692579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24348762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25643261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25822922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26149245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26622459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27651609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28526143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30293295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32695003") AnnotationAssertion( "Patent:DE2121980") AnnotationAssertion( "Patent:US3728382") AnnotationAssertion( "Wikipedia:Carboprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-15-methylprosta-5,13-dien-1-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(15S)-15-methyl-PGF2alpha") AnnotationAssertion(Annotation( "ChemIDplus") "(15S)-15-methylprostaglandin F2alpha") AnnotationAssertion(Annotation( "ChemIDplus") "15(S)-15-methyl-PGF2alpha") AnnotationAssertion(Annotation( "ChemIDplus") "15(S)-15-methylprostaglandin F2alpha") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboprost") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carboprostum") AnnotationAssertion( "CHEBI:3403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboprost") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octane-1,2-diol) AnnotationAssertion( "0") AnnotationAssertion( "C8H18O2") AnnotationAssertion( "InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3") AnnotationAssertion( "AEIJTFQOBWATKX-UHFFFAOYSA-N") AnnotationAssertion( "146.22732") AnnotationAssertion( "146.13068") AnnotationAssertion( "CCCCCCC(O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1719619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1117-86-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1117-86-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1117-86-8") AnnotationAssertion( "KEGG:C14273") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Dihydroxyoctane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Octanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-octylene glycol") AnnotationAssertion( "CHEBI:34056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octane-1,2-diol") SubClassOf( ) # Class: (naphthalene-1,4-diol) AnnotationAssertion( "0") AnnotationAssertion( "C10H8O2") AnnotationAssertion( "InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H") AnnotationAssertion( "PCILLCXFKWDRMK-UHFFFAOYSA-N") AnnotationAssertion( "160.16932") AnnotationAssertion( "160.05243") AnnotationAssertion( "Oc1ccc(O)c2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1307689") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:571-60-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:571-60-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:571-60-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240851") AnnotationAssertion( "KEGG:C14785") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naphthalene-1,4-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalene-1,4-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Dihydroxynaphthalene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Naphthohydroquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-naphthalenediol") AnnotationAssertion( "CHEBI:34063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalene-1,4-diol") SubClassOf( ) SubClassOf( ) # Class: (Delta(1)-progesterone) AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1") AnnotationAssertion( "QIEPWCSVQYUPIY-LEKSSAKUSA-N") AnnotationAssertion( "312.44582") AnnotationAssertion( "312.20893") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1999508") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1162-54-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1162-54-5") AnnotationAssertion( "KEGG:C14677") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1999508") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-dehydroprogesterone") AnnotationAssertion(Annotation( "ChEBI") "1,2-didehydroprogesterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Dehydroprogesterone") AnnotationAssertion(Annotation( "ChEBI") "3,20-dioxo-1,4-pregnadiene") AnnotationAssertion(Annotation( "ChEBI") "3,20-dioxo-pregna-1,4-diene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "delta1-Progesterone") AnnotationAssertion( "CHEBI:34073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Delta(1)-progesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tridecan-1-ol) AnnotationAssertion( "A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C13H28O") AnnotationAssertion( "InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3") AnnotationAssertion( "XFRVVPUIAFSTFO-UHFFFAOYSA-N") AnnotationAssertion( "200.366") AnnotationAssertion( "200.21402") AnnotationAssertion( "CCCCCCCCCCCCCO") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606838273") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-70-9") AnnotationAssertion( "FooDB:FDB029378") AnnotationAssertion( "HMDB:HMDB0013316") AnnotationAssertion( "KEGG:C14509") AnnotationAssertion( "KNApSAcK:C00059219") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17846563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19375495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24693417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24763202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25133520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27073350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28695387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35599375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36777534") AnnotationAssertion( "Wikipedia:1-Tridecanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tridecan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-hydroxytridecane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-tridecanol") AnnotationAssertion(Annotation( "ChEBI") "n-tridecan-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tridecanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tridecyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tridecanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tridecyl alcohol") AnnotationAssertion( "CHEBI:34123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tridecan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carisoprodol) AnnotationAssertion( "A carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24N2O4") AnnotationAssertion( "InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)") AnnotationAssertion( "OFZCIYFFPZCNJE-UHFFFAOYSA-N") AnnotationAssertion( "260.33000") AnnotationAssertion( "260.17361") AnnotationAssertion( "CCCC(C)(COC(N)=O)COC(=O)NC(C)C") AnnotationAssertion( "CHEBI:330249") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1791537") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-44-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:78-44-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-44-4") AnnotationAssertion( "DrugBank:DB00395") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:509") AnnotationAssertion( "HMDB:HMDB0014539") AnnotationAssertion( "KEGG:C07927") AnnotationAssertion( "KEGG:D00768") AnnotationAssertion( "LINCS:LSM-5197") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14521410") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17725338") AnnotationAssertion( "Patent:US2937119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1791537") AnnotationAssertion( "Wikipedia:Carisoprodol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(carbamoyloxy)methyl]-2-methylpentyl propan-2-ylcarbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carisoprodol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-2-propyltrimethylene carbamate isopropylcarbamate") AnnotationAssertion(Annotation( "ChEBI") "N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate") AnnotationAssertion(Annotation( "ChEMBL") "carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carisoprodol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carisoprodol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carisoprodolum") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl meprobamate") AnnotationAssertion( "CHEBI:3419") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carisoprodol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carmustine) AnnotationAssertion( "A member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9Cl2N3O2") AnnotationAssertion( "InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)") AnnotationAssertion( "DLGOEMSEDOSKAD-UHFFFAOYSA-N") AnnotationAssertion( "214.05000") AnnotationAssertion( "213.00718") AnnotationAssertion( "ClCCNC(=O)N(CCCl)N=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154-93-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:154-93-8") AnnotationAssertion( "DrugBank:DB00262") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:512") AnnotationAssertion( "KEGG:D00254") AnnotationAssertion( "Wikipedia:Carmustine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-bis(2-chloroethyl)-1-nitrosourea") AnnotationAssertion(Annotation( "KEGG_DRUG") "Carmustine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "BCNU") AnnotationAssertion(Annotation( "KEGG_DRUG") "Bicnu (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bischloroethyl nitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") "Gliadel") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-Bis(2-chloroethyl)-N-nitrosourea") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carmustina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carmustine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carmustinum") AnnotationAssertion( "CHEBI:3423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carmustine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carnitinium) AnnotationAssertion( "A quaternary ammonium ion that is the the conjugate acid of carnitine.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H16NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1") AnnotationAssertion( "PHIQHXFUZVPYII-UHFFFAOYSA-O") AnnotationAssertion( "162.20688") AnnotationAssertion( "162.11247") AnnotationAssertion( "C[N+](C)(C)CC(O)CC(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:406-76-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:461-06-3") AnnotationAssertion( "KEGG:C00487") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-4-(trimethylammonio)butanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carnitine") AnnotationAssertion( "CHEBI:3424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carnitinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,6-di-tert-butyl-4-methylphenol) AnnotationAssertion( "A member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C15H24O") AnnotationAssertion( "InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3") AnnotationAssertion( "NLZUEZXRPGMBCV-UHFFFAOYSA-N") AnnotationAssertion( "220.35046") AnnotationAssertion( "220.18272") AnnotationAssertion( "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1911640") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128-37-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:128-37-0") AnnotationAssertion( "Chemspider:13835296") AnnotationAssertion( "FooDB:FDB011992") AnnotationAssertion( "HMDB:HMDB0033826") AnnotationAssertion( "KEGG:C14693") AnnotationAssertion( "KEGG:D02413") AnnotationAssertion( "LINCS:LSM-19020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11837686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24612426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24617543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29864697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31029976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31780362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32304926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32322261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32387881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32397407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32963880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33039371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33091556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33519739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33792845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34013795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34041400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34443068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:448040") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1911640") AnnotationAssertion( "Wikipedia:Butylated_hydroxytoluene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-di-tert-butyl-4-methylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxy-4-methyl-2,6-di-tert-butylbenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-bis(1,1-dimethylethyl)-4-methylphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-di-t-butyl-4-methylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-di-t-butyl-p-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-di-tert-butyl-1-hydroxy-4-methylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-di-tert-butyl-4-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-di-tert-butyl-4-hydroxytoluene") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-di-tert-butyl-4-methylhydroxybenzene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-di-tert-butyl-p-cresol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "BHT") AnnotationAssertion(Annotation( "HMDB") "FEMA 2184") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "butylated hydroxytoluene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "butylhydroxytoluene") AnnotationAssertion(Annotation( "ChemIDplus") "o-di-tert-butyl-p-methylphenol") AnnotationAssertion( "CHEBI:34247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,6-di-tert-butyl-4-methylphenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxyethyl methacrylate) AnnotationAssertion( "An enoate ester that is the monomethacryloyl derivative of ethylene glycol.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10O3") AnnotationAssertion( "InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3") AnnotationAssertion( "WOBHKFSMXKNTIM-UHFFFAOYSA-N") AnnotationAssertion( "130.14180") AnnotationAssertion( "130.06299") AnnotationAssertion( "CC(=C)C(=O)OCCO") AnnotationAssertion( "CHEBI:53441") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1071583") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:868-77-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:868-77-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:868-77-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:936557") AnnotationAssertion( "KEGG:C14530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10444249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11714252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15186380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22886489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22889382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23137186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23157270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23182953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23275084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23305206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23399173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23466546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23516576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23587005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23611114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23670604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23673616") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1071583") AnnotationAssertion( "Wikipedia:(Hydroxyethyl)methacrylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxyethyl methacrylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxyethyl methacrylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(hydroxyethyl)methacrylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-Ethanediol mono(2-methyl)-2-propenoate") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Methacryloyloxy)ethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Hydroxyethyl 2-methylacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyethylmethacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylene glycol methacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylene glycol monomethacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycol methacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycol monomethacrylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HEMA") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxyethyl methacrylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Hydroxyethyl methacrylate") AnnotationAssertion( "CHEBI:34288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxyethyl methacrylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,3-benzothiazole-2-thiol) AnnotationAssertion( "1,3-Benzothiazole substituted at the 2-position with a sulfanyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5NS2") AnnotationAssertion( "InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)") AnnotationAssertion( "YXIWHUQXZSMYRE-UHFFFAOYSA-N") AnnotationAssertion( "167.25100") AnnotationAssertion( "166.98634") AnnotationAssertion( "Sc1nc2ccccc2s1") AnnotationAssertion( "CHEBI:282886") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:508810") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:149-30-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:149-30-4") AnnotationAssertion( "KEGG:C14437") AnnotationAssertion( "LINCS:LSM-18993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18568896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18844695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19158128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23063874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23178179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23340394") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c1019") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-benzothiazole-2-thiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3-Benzothiazol-2-yl hydrosulfide") AnnotationAssertion(Annotation( "ChemIDplus") "2-Benzothiazolethiol") AnnotationAssertion(Annotation( "ChemIDplus") "2-MBT") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Mercaptobenzothiazole") AnnotationAssertion(Annotation( "ChEBI") "2-sulfanyl-1,3-benzothiazole") AnnotationAssertion(Annotation( "ChEMBL") "Benzothiazole-2-thiol") AnnotationAssertion(Annotation( "UM-BBD") "Benzothiazolethiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Captax") AnnotationAssertion(Annotation( "UM-BBD") "MBT") AnnotationAssertion(Annotation( "ChemIDplus") "Mercaptobenzothiazole") AnnotationAssertion(Annotation( "ChEBI") "benzothiazolyl mercaptan") AnnotationAssertion( "CHEBI:34292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-benzothiazole-2-thiol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carrageenan) AnnotationAssertion( "A family of sulfated polysaccharides extracted from red seaweeds. The name is derived from a common name of red algae Chondrus crispus, \"carrageen moss\" (Irish moss).") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9000-07-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9000-07-1") AnnotationAssertion( "KEGG:C08818") AnnotationAssertion( "KEGG:D03411") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carrageenan") AnnotationAssertion(Annotation( "JCBN") "carrageenan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carrageenans") AnnotationAssertion(Annotation( "ChemIDplus") "carrageenin") AnnotationAssertion(Annotation( "ChemIDplus") "carragheanin") AnnotationAssertion(Annotation( "ChemIDplus") "carragheenan") AnnotationAssertion(Annotation( "ChEBI") "carraghenan") AnnotationAssertion(Annotation( "ChEBI") "carraghenans") AnnotationAssertion( "CHEBI:3435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carrageenan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carteolol) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2O3") AnnotationAssertion( "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)") AnnotationAssertion( "LWAFSWPYPHEXKX-UHFFFAOYSA-N") AnnotationAssertion( "292.37340") AnnotationAssertion( "292.17869") AnnotationAssertion( "CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1221735") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51781-06-7") AnnotationAssertion( "DrugBank:DB00521") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:520") AnnotationAssertion( "KEGG:C06874") AnnotationAssertion( "KEGG:D07624") AnnotationAssertion( "LINCS:LSM-1541") AnnotationAssertion( "Patent:DE2302027") AnnotationAssertion( "Patent:US3910924") AnnotationAssertion( "Wikipedia:Carteolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinolin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carteolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carteolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carteolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carteololum") AnnotationAssertion( "CHEBI:3437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carteolol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monobenzone) AnnotationAssertion( "The monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation.") AnnotationAssertion( "0") AnnotationAssertion( "C13H12O2") AnnotationAssertion( "InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2") AnnotationAssertion( "VYQNWZOUAUKGHI-UHFFFAOYSA-N") AnnotationAssertion( "200.23320") AnnotationAssertion( "200.237") AnnotationAssertion( "200.08373") AnnotationAssertion( "OC1=CC=C(OCC2=CC=CC=C2)C=C1") AnnotationAssertion( "CHEBI:428158") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103-16-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-16-2") AnnotationAssertion( "DrugBank:DB00600") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1834") AnnotationAssertion( "KEGG:C14244") AnnotationAssertion( "KEGG:D05072") AnnotationAssertion( "LINCS:LSM-5642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14843106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20498710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21326294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21566576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21689385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32785935") AnnotationAssertion( "Patent:EP0175701") AnnotationAssertion( "Patent:WO8504101") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1958305") AnnotationAssertion( "Wikipedia:Monobenzone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(benzyloxy)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-(Benzyloxyl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-(Phenylmethoxy)phenol") AnnotationAssertion(Annotation( "ChEMBL") "4-Benzyloxy-phenol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Benzyloxyphenol") AnnotationAssertion(Annotation( "ChemIDplus") "Benzyl p-hydroxyphenyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroquinone benzyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroquinone monobenzyl ether") AnnotationAssertion(Annotation( "ChEMBL") "MONOBENZYL ETHER OF HYDROQUINONE") AnnotationAssertion(Annotation( "ChemIDplus") "Monobenzyl hydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "monobenzona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "monobenzona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "monobenzone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "monobenzone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "monobenzonum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "monobenzonum") AnnotationAssertion(Annotation( "ChemIDplus") "p-(Benzyloxy)phenol") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyphenyl benzyl ether") AnnotationAssertion( "CHEBI:34380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monobenzone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-aminopyridine) AnnotationAssertion( "An aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6N2") AnnotationAssertion( "InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)") AnnotationAssertion( "NUKYPUAOHBNCPY-UHFFFAOYSA-N") AnnotationAssertion( "94.11462") AnnotationAssertion( "94.05310") AnnotationAssertion( "Nc1ccncc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:504-24-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:504-24-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:504-24-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4163") AnnotationAssertion( "KEGG:C13728") AnnotationAssertion( "KEGG:D04127") AnnotationAssertion( "PDBeChem:4AP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11049865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12509600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12525889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12853442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12860480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14585815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14970964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15052305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15202573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15678081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16088375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16417531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16567254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16806301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17014896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17071731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17629412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18394011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19302905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19542906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19818752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19915712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19966074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20044444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20112006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20473651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20967295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21573085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21694807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22000073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22073939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22135060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22497693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22703551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22936332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23077091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23146002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7507992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8208758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8569870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8599505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8813586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9178370") AnnotationAssertion( "PPDB:1348") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:105782") AnnotationAssertion( "Wikipedia:Dalfampridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Aminopyridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-AP") AnnotationAssertion(Annotation( "ChemIDplus") "4-Pyridinamine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Pyridylamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ampyra") AnnotationAssertion(Annotation( "ChemIDplus") "Avitrol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Dalfampridine") AnnotationAssertion(Annotation( "KEGG_DRUG") "N07XX07") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fampridina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fampridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fampridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fampridinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-Aminopyridine") AnnotationAssertion(Annotation( "ChemIDplus") "p-Aminopyridine") AnnotationAssertion( "CHEBI:34385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminopyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-chloro-3,5-dimethylphenol) AnnotationAssertion( "A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9ClO") AnnotationAssertion( "InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3") AnnotationAssertion( "OSDLLIBGSJNGJE-UHFFFAOYSA-N") AnnotationAssertion( "156.60900") AnnotationAssertion( "156.03419") AnnotationAssertion( "Cc1cc(O)cc(C)c1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88-04-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:88-04-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:88-04-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3094") AnnotationAssertion( "KEGG:C14715") AnnotationAssertion( "KEGG:D03473") AnnotationAssertion( "LINCS:LSM-19962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12927380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15167195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1608902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17498419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19818989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22865169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27316554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27857768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28531838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3855184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6283866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7779444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8066978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8265774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8272409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8906435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9124667") AnnotationAssertion( "PPDB:1615") AnnotationAssertion( "Patent:US2350677") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1862539") AnnotationAssertion( "VSDB:1615") AnnotationAssertion( "Wikipedia:Chloroxylenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chloro-3,5-dimethylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chloro-m-xylenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-5-hydroxy-1,3-dimethylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-5-hydroxy-m-xylene") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-dimethyl-4-chlorophenol") AnnotationAssertion(Annotation( "ChemIDplus") "4-chloro-1-hydroxy-3,5-dimethylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "4-chloro-m-xylenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Benzytol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dettol") AnnotationAssertion(Annotation( "ChemIDplus") "PCMX") AnnotationAssertion(Annotation( "ChemIDplus") "chloro-xylenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroxylenol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chloroxylenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroxylenolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloroxilenol") AnnotationAssertion(Annotation( "ChemIDplus") "p-chloro-3,5-xylenol") AnnotationAssertion(Annotation( "ChemIDplus") "p-chloro-m-xylenol") AnnotationAssertion(Annotation( "ChemIDplus") "parachlorometaxylenol") AnnotationAssertion(Annotation( "DrugCentral") "parametaxylenol") AnnotationAssertion( "CHEBI:34393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-chloro-3,5-dimethylphenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carvedilol) AnnotationAssertion( "A member of the class of carbazoles that is an adrenergic antagonist with non-selective beta- and alpha-1 receptor blocking properties which helps in the management of congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26N2O4") AnnotationAssertion( "InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3") AnnotationAssertion( "OGHNVEJMJSYVRP-UHFFFAOYSA-N") AnnotationAssertion( "406.47432") AnnotationAssertion( "406.18926") AnnotationAssertion( "COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1514452") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72956-09-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72956-09-3") AnnotationAssertion( "DrugBank:DB01136") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:522") AnnotationAssertion( "HMDB:HMDB0015267") AnnotationAssertion( "KEGG:C06875") AnnotationAssertion( "KEGG:D00255") AnnotationAssertion( "LINCS:LSM-1310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11389884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15184840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17383596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18992766") AnnotationAssertion( "Patent:DE2815926") AnnotationAssertion( "Patent:US4503067") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1514452") AnnotationAssertion( "Wikipedia:Carvedilol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carvedilol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "SKF 105517") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carvedilol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carvedilol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carvedilolum") AnnotationAssertion( "CHEBI:3441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carvedilol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (toluene-4-sulfonamide) AnnotationAssertion( "A sulfonamide that is benzenesulfonamide bearing a methyl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C7H9NO2S") AnnotationAssertion( "InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)") AnnotationAssertion( "LMYRWZFENFIFIT-UHFFFAOYSA-N") AnnotationAssertion( "171.21700") AnnotationAssertion( "171.03540") AnnotationAssertion( "Cc1ccc(cc1)S(N)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:472689") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-55-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70-55-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-55-3") AnnotationAssertion( "KEGG:C14412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1377354") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:472689") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Toluenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "Tosylamide") AnnotationAssertion(Annotation( "ChemIDplus") "p-Toluenesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Tolylsulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "p-Tosylamide") AnnotationAssertion( "CHEBI:34435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toluene-4-sulfonamide") SubClassOf( ) # Class: (6alpha-Fluoroprednisolone) AnnotationAssertion( "0") AnnotationAssertion( "C21H27FO5") AnnotationAssertion( "InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "MYYIMZRZXIQBGI-HVIRSNARSA-N") AnnotationAssertion( "378.435") AnnotationAssertion( "378.18425") AnnotationAssertion( "C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-34-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1216") AnnotationAssertion( "KEGG:C14618") AnnotationAssertion( "KEGG:D04227") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6alpha-Fluoroprednisolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluprednisolone") AnnotationAssertion(Annotation( "DrugCentral") "alphadrol") AnnotationAssertion(Annotation( "DrugCentral") "etadrol") AnnotationAssertion( "CHEBI:34474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6alpha-Fluoroprednisolone") SubClassOf( ) # Class: (dihydroergocornine mesylate) AnnotationAssertion( "The methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia.") AnnotationAssertion( "0") AnnotationAssertion( "C32H45N5O8S") AnnotationAssertion( "InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1") AnnotationAssertion( "UOOWRCRLTSXSAV-GSZJWLEYSA-N") AnnotationAssertion( "659.79300") AnnotationAssertion( "659.29888") AnnotationAssertion( "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3894834") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14271-04-6") AnnotationAssertion( "KEGG:C14053") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydroergocornine mesylate") AnnotationAssertion(Annotation( "ChEBI") "dihydroergocornine methanesulfonate") AnnotationAssertion( "CHEBI:34502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroergocornine mesylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-Fluoroprednisolone) AnnotationAssertion( "0") AnnotationAssertion( "C21H27FO5") AnnotationAssertion( "InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1") AnnotationAssertion( "WAIJIHDWAKJCBX-BULBTXNYSA-N") AnnotationAssertion( "378.435") AnnotationAssertion( "378.18425") AnnotationAssertion( "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:338-95-4") AnnotationAssertion( "KEGG:C14484") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-Fluoroprednisolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isoflupredone") AnnotationAssertion( "CHEBI:34511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-Fluoroprednisolone") SubClassOf( ) # Class: (Alphaxolone) AnnotationAssertion( "0") AnnotationAssertion( "C21H32O3") AnnotationAssertion( "InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1") AnnotationAssertion( "DUHUCHOQIDJXAT-OLVMNOGESA-N") AnnotationAssertion( "332.478") AnnotationAssertion( "332.23514") AnnotationAssertion( "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23930-19-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:133") AnnotationAssertion( "KEGG:C13803") AnnotationAssertion( "LINCS:LSM-2922") AnnotationAssertion( "VSDB:1759") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alphaxolone") AnnotationAssertion(Annotation( "UniProt") "alphaxolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alfaxalone") AnnotationAssertion(Annotation( "DrugCentral") "alfadione") AnnotationAssertion(Annotation( "DrugCentral") "alfaxolone") AnnotationAssertion(Annotation( "DrugCentral") "alphaxalone") AnnotationAssertion( "CHEBI:34531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Alphaxolone") SubClassOf( ) # Class: (argipressin) AnnotationAssertion( "The predominant form of mammalian vasopressin (antidiuretic hormone). It is a nonapeptide containing an arginine at residue 8 and two disulfide-linked cysteines at residues of 1 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C46H65N15O12S2") AnnotationAssertion( "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1") AnnotationAssertion( "KBZOIRJILGZLEJ-LGYYRGKSSA-N") AnnotationAssertion( "1084.23200") AnnotationAssertion( "1083.43785") AnnotationAssertion( "N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O") AnnotationAssertion( "CHEBI:59901") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-79-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113-79-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2810") AnnotationAssertion( "KEGG:C13662") AnnotationAssertion( "KEGG:D02983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:741201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8385171") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10773460") AnnotationAssertion( "Wikipedia:Vasopressin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-arginylglycinamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Argipressin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "8-Arginine-vasopressin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "8-L-Arginine vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") "8-L-arginine-vasopressin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ADH") AnnotationAssertion(Annotation( "ChEBI") "AVP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "AVP") AnnotationAssertion(Annotation( "ChEBI") "Arg-vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Argipressin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Argipressin tannate") AnnotationAssertion(Annotation( "ChemIDplus") "Vasopressin (arginine form)") AnnotationAssertion(Annotation( "ChEBI") "[Arg8]-vasopressin") AnnotationAssertion(Annotation( "ChEBI") "[cyclo S-S]CYFQNCPRG-NH2") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin") AnnotationAssertion(Annotation( "ChEBI") "arginine-vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "argipresina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "argipressine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "argipressinum") AnnotationAssertion( "CHEBI:34543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argipressin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzarone) AnnotationAssertion( "0") AnnotationAssertion( "C17H14O3") AnnotationAssertion( "InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3") AnnotationAssertion( "RFRXIWQYSOIBDI-UHFFFAOYSA-N") AnnotationAssertion( "266.292") AnnotationAssertion( "266.09429") AnnotationAssertion( "CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1477-19-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:317") AnnotationAssertion( "KEGG:C14474") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzarone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ethyl-3-(4-hydroxybenzoyl)benzofuran") AnnotationAssertion(Annotation( "DrugCentral") "benzaron") AnnotationAssertion( "CHEBI:34559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzarone") SubClassOf( ) # Class: (Benzyl parahydroxybenzoate) AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3") AnnotationAssertion( "InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2") AnnotationAssertion( "MOZDKDIOPSPTBH-UHFFFAOYSA-N") AnnotationAssertion( "228.244") AnnotationAssertion( "228.07864") AnnotationAssertion( "C1=CC(=CC=C1C(=O)OCC2=CC=CC=C2)O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-18-8") AnnotationAssertion( "KEGG:C14393") AnnotationAssertion( "KEGG:D07518") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzyl parahydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzyl 4-hydroxybenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzylparaben") AnnotationAssertion( "CHEBI:34571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Benzyl parahydroxybenzoate") SubClassOf( ) SubClassOf( ) # Class: (allethrin) AnnotationAssertion( "0") AnnotationAssertion( "C19H26O3") AnnotationAssertion( "InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3") AnnotationAssertion( "ZCVAOQKBXKSDMS-UHFFFAOYSA-N") AnnotationAssertion( "302.40794") AnnotationAssertion( "302.18819") AnnotationAssertion( "CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2294836") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:584-79-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:584-79-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:584-79-2") AnnotationAssertion( "KEGG:C14337") AnnotationAssertion( "KEGG:D07530") AnnotationAssertion( "PPDB:22") AnnotationAssertion( "VSDB:22") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Allethrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester") AnnotationAssertion(Annotation( "ChemIDplus") "3-allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate") AnnotationAssertion(Annotation( "IUPAC") "3-allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Bioallethrin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pynamin") AnnotationAssertion( "CHEBI:34572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allethrin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cetiedil) AnnotationAssertion( "0") AnnotationAssertion( "C20H31NO2S") AnnotationAssertion( "InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2") AnnotationAssertion( "MMNICIJVQJJHHF-UHFFFAOYSA-N") AnnotationAssertion( "349.532") AnnotationAssertion( "349.20755") AnnotationAssertion( "O=C(OCCN1CCCCCC1)C(C1CCCCC1)c1ccsc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14176-10-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:580") AnnotationAssertion( "KEGG:C13786") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cetiedil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cetiedil citrate") AnnotationAssertion( "CHEBI:34619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cetiedil") SubClassOf( ) # Class: (clofibric acid) AnnotationAssertion( "A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate.") AnnotationAssertion( "0") AnnotationAssertion( "C10H11ClO3") AnnotationAssertion( "InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)") AnnotationAssertion( "TXCGAZHTZHNUAI-UHFFFAOYSA-N") AnnotationAssertion( "214.64524") AnnotationAssertion( "214.03967") AnnotationAssertion( "CC(C)(Oc1ccc(Cl)cc1)C(O)=O") AnnotationAssertion( "CHEBI:73161") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1874067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:882-09-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:882-09-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:882-09-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:695") AnnotationAssertion( "KEGG:C13700") AnnotationAssertion( "KEGG:D07723") AnnotationAssertion( "LINCS:LSM-2427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16442995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17431116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23062606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23135717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23352585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7320112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8944746") AnnotationAssertion( "PPDB:2940") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:clofibric%20acid") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1874067") AnnotationAssertion( "Wikipedia:Clofibric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-chlorophenoxy)-2-methylpropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clofibric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-Chlorophenoxy)-2-methylpropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Chlorophenoxy)-2-methylpropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Chlorophenoxy)isobutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-CPIB") AnnotationAssertion(Annotation( "ChemIDplus") "Acide (p-chlorophenoxy)-2 methyl-2 propionique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CPIB") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorfibrinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorofibrinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorophibrinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Clofibrate free acid") AnnotationAssertion(Annotation( "ChemIDplus") "Clofibrinsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PCIB") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "PCPIB") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide clofibrique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido clofibrico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum clofibricum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(p-chlorophenoxy)isobutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofibric acid") AnnotationAssertion( "CHEBI:34648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofibric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (debrisoquin) AnnotationAssertion( "0") AnnotationAssertion( "C10H13N3") AnnotationAssertion( "InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)") AnnotationAssertion( "JWPGJSVJDAJRLW-UHFFFAOYSA-N") AnnotationAssertion( "175.23044") AnnotationAssertion( "175.11095") AnnotationAssertion( "NC(=N)N1CCc2ccccc2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1427619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1131-64-2") AnnotationAssertion( "DrugBank:DB04840") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:788") AnnotationAssertion( "KEGG:C13650") AnnotationAssertion( "Patent:BE629007") AnnotationAssertion( "Patent:US3157573") AnnotationAssertion( "Wikipedia:Debrisoquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-dihydroisoquinoline-2(1H)-carboximidamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Debrisoquin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Debrisochinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Debrisoquine") AnnotationAssertion(Annotation( "DrugBank") "Isocaramidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "debrisoquina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "debrisoquine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "debrisoquinum") AnnotationAssertion( "CHEBI:34665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "debrisoquin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bis(2-ethylhexyl) adipate) AnnotationAssertion( "A diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers.") AnnotationAssertion( "0") AnnotationAssertion( "C22H42O4") AnnotationAssertion( "InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3") AnnotationAssertion( "SAOKZLXYCUGLFA-UHFFFAOYSA-N") AnnotationAssertion( "370.56650") AnnotationAssertion( "370.30831") AnnotationAssertion( "CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103-23-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-23-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:103-23-1") AnnotationAssertion( "HMDB:HMDB0040270") AnnotationAssertion( "KEGG:C14240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16303285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23246700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23356645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24016063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6697017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7781821") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1803774") AnnotationAssertion( "Wikipedia:Bis(2-ethylhexyl)_adipate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis(2-ethylhexyl) adipate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BEHA") AnnotationAssertion(Annotation( "ChemIDplus") "DEHA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Di(2-ethylhexyl) adipate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylhexyl adipate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dioctyl adipate") AnnotationAssertion(Annotation( "ChemIDplus") "adipic acid bis(2-ethylhexyl) ester") AnnotationAssertion(Annotation( "ChemIDplus") "bis(2-ethylhexyl) hexanedioate") AnnotationAssertion( "CHEBI:34675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bis(2-ethylhexyl) adipate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (disodium hydrogenphosphate) AnnotationAssertion( "0") AnnotationAssertion( "HNa2O4P") AnnotationAssertion( "HO4P.2Na") AnnotationAssertion( "InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "BNIILDVGGAEEIG-UHFFFAOYSA-L") AnnotationAssertion( "141.95884") AnnotationAssertion( "141.94078") AnnotationAssertion( "[Na+].[Na+].OP([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7558-79-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7558-79-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7558-79-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:33547") AnnotationAssertion( "KEGG:C13558") AnnotationAssertion( "Wikipedia:Disodium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium hydrogenphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dibasic sodium phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Disodium phosphate") AnnotationAssertion(Annotation( "ChEBI") "Na2HPO4") AnnotationAssertion(Annotation( "ChemIDplus") "disodium acid orthophosphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "disodium hydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "disodium monohydrogen phosphate") AnnotationAssertion(Annotation( "ChEBI") "disodium orthophosphate") AnnotationAssertion( "CHEBI:34683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disodium hydrogenphosphate") SubClassOf( ) # Class: (dibutyl phthalate) AnnotationAssertion( "A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans.") AnnotationAssertion( "0") AnnotationAssertion( "C16H22O4") AnnotationAssertion( "InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3") AnnotationAssertion( "DOIRQSBPFJWKBE-UHFFFAOYSA-N") AnnotationAssertion( "278.34350") AnnotationAssertion( "278.15181") AnnotationAssertion( "CCCCOC(=O)c1ccccc1C(=O)OCCCC") AnnotationAssertion( "CHEBI:535597") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1914064") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-74-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-74-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-74-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4414") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:262569") AnnotationAssertion( "HMDB:HMDB0033244") AnnotationAssertion( "KEGG:C14214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11133400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16232742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19840837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24213843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24468924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24616073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26730679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27655612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28102498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28363850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28486587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28566680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28580302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28753974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28822891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28823096") AnnotationAssertion( "PPDB:2924") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1914064") AnnotationAssertion( "Wikipedia:Dibutyl_phthalate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dibutyl phthalate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dibutyl benzene-1,2-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Benzenedicarboxylic acid dibutyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Benzene-o-dicarboxylic acid di-n-butyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Benzene-o-dicarboxylic acid di-n-butyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Benzenedicarboxylic acid dibutyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Butyl phthalate") AnnotationAssertion(Annotation( "ChEBI") "DBP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Di-n-butyl phthalate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dibutyl 1,2-benzenedicarboxylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Dibutyl o-phthalate") AnnotationAssertion(Annotation( "ChemIDplus") "Dibutyl-o-phthalate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phthalic acid di-n-butyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phthalic acid dibutyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "n-Butyl phthalate") AnnotationAssertion(Annotation( "ChemIDplus") "o-Benzenedicarboxylic acid dibutyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Benzenedicarboxylic acid dibutyl ester") AnnotationAssertion( "CHEBI:34687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibutyl phthalate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Dichlorophen) AnnotationAssertion( "0") AnnotationAssertion( "C13H10Cl2O2") AnnotationAssertion( "InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2") AnnotationAssertion( "MDNWOSOZYLHTCG-UHFFFAOYSA-N") AnnotationAssertion( "269.124") AnnotationAssertion( "268.00579") AnnotationAssertion( "Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97-23-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:863") AnnotationAssertion( "KEGG:C14292") AnnotationAssertion( "LINCS:LSM-25663") AnnotationAssertion( "PPDB:217") AnnotationAssertion( "VSDB:217") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dichlorophen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,2'-Methylenebis(4-chlorophenol)") AnnotationAssertion(Annotation( "DrugCentral") "dichlorofen") AnnotationAssertion(Annotation( "DrugCentral") "dichlorophene") AnnotationAssertion(Annotation( "DrugCentral") "dichlorphen") AnnotationAssertion(Annotation( "DrugCentral") "diclorofen") AnnotationAssertion(Annotation( "DrugCentral") "didroxan") AnnotationAssertion(Annotation( "DrugCentral") "didroxane") AnnotationAssertion( "CHEBI:34689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Dichlorophen") SubClassOf( ) SubClassOf( ) # Class: (diethyl phthalate) AnnotationAssertion( "The diethyl ester of benzene-1,2-dicarboxylic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14O4") AnnotationAssertion( "InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3") AnnotationAssertion( "FLKPEMZONWLCSK-UHFFFAOYSA-N") AnnotationAssertion( "222.23716") AnnotationAssertion( "222.08921") AnnotationAssertion( "CCOC(=O)c1ccccc1C(=O)OCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1912500") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-66-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-66-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-66-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:261704") AnnotationAssertion( "KEGG:C14175") AnnotationAssertion( "KEGG:D03804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16784196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19840837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23880707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24418706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26004250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26730679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27639077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28577407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28580013") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1912500") AnnotationAssertion( "Wikipedia:Diethyl_phthalate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethyl phthalate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diethyl benzene-1,2-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Benzenedicarboxylic acid diethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-Diethyl phthalate") AnnotationAssertion(Annotation( "ChEBI") "DEP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethyl 1,2-benzenedicarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "Diethyl o-phthalate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl phthalate") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalic acid diethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalsaeurediaethylester") AnnotationAssertion(Annotation( "ChEBI") "diethyl benzene-1,2-dicarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "o-Benzenedicarboxylic acid diethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Benzenedicarboxylic acid diethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "o-Bis(ethoxycarbonyl)benzene") AnnotationAssertion( "CHEBI:34698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethyl phthalate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydro-beta-ergocryptine mesylate) AnnotationAssertion( "The methanesulfonic acid salt of dihydro-beta-ergocryptine.") AnnotationAssertion( "0") AnnotationAssertion( "C33H47N5O8S") AnnotationAssertion( "InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18?,20-,22-,24-,25+,27+,31-,32+;/m1./s1") AnnotationAssertion( "YKEUOHBRJUALFI-LWPOTHECSA-N") AnnotationAssertion( "673.82000") AnnotationAssertion( "673.31453") AnnotationAssertion( "CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8606672") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65914-79-6") AnnotationAssertion( "KEGG:C14054") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydro-beta-ergocryptine mesylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-beta-ergocryptine mesylate") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-beta-ergocryptine methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "dihydro-beta-ergocryptine methanesulfonate") AnnotationAssertion( "CHEBI:34704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydro-beta-ergocryptine mesylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ergoloid mesylate) AnnotationAssertion( "A mixture of hydrogenated ergot alkaloids consisting of the methanesulfonic acid salts of dihydroergocornine (R = CHMe2), dihydroergocristine (R = CH2Ph), and alpha- and beta-dihydroergocryptine (R = CH2CHMe2 and CH(Me)Et, respectively). It is used for the symptomatic treatment of mild to moderate dementia in the elderly, although its value is not established.") AnnotationAssertion( "0") AnnotationAssertion( "C29H38N5O8SR") AnnotationAssertion( "616.708") AnnotationAssertion( "616.24411") AnnotationAssertion( "C1=CC=C2NC=C3C[C@@]4([C@](C[C@H](CN4C)C(N[C@]5(C(N6[C@@](O5)([C@]7(N(C([C@@H]6*)=O)CCC7)[H])O)=O)C(C)C)=O)(C1=C32)[H])[H].OS(C)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8896265") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8067-24-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8067-24-1") AnnotationAssertion( "DrugBank:DB01049") AnnotationAssertion( "KEGG:C14055") AnnotationAssertion( "KEGG:D02268") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroergotoxine mesilate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroergotoxine mesylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ergoloid mesylates") AnnotationAssertion(Annotation( "ChEBI") "co-dergocrine mesilate") AnnotationAssertion(Annotation( "ChEBI") "co-dergocrine mesylate") AnnotationAssertion(Annotation( "ChEBI") "co-dergocrine methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "codergocrine mesilate") AnnotationAssertion(Annotation( "ChEBI") "codergocrine mesylate") AnnotationAssertion(Annotation( "ChEBI") "codergocrine methanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroergotoxine methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "dihydroergotoxine methanesulfonates") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroergotoxine monomethanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "dihydrogenated ergot alkaloids") AnnotationAssertion(Annotation( "ChEBI") "ergoloid mesylates") AnnotationAssertion(Annotation( "ChEBI") "ergoloid methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "ergoloid methanesulfonates") AnnotationAssertion(Annotation( "ChEBI") "hydrogenated ergot alkaloids") AnnotationAssertion( "CHEBI:34706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergoloid mesylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Diisopropyl adipate) AnnotationAssertion( "0") AnnotationAssertion( "C12H22O4") AnnotationAssertion( "InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3") AnnotationAssertion( "ZDQWESQEGGJUCH-UHFFFAOYSA-N") AnnotationAssertion( "230.301") AnnotationAssertion( "230.15181") AnnotationAssertion( "CC(C)OC(=O)CCCCC(=O)OC(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6938-94-9") AnnotationAssertion( "HMDB:HMDB0041613") AnnotationAssertion( "KEGG:C14523") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diisopropyl adipate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:34711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Diisopropyl adipate") SubClassOf( ) SubClassOf( ) # Class: (ethisterone) AnnotationAssertion( "A 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1") AnnotationAssertion( "CHNXZKVNWQUJIB-CEGNMAFCSA-N") AnnotationAssertion( "312.44580") AnnotationAssertion( "312.20893") AnnotationAssertion( "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)C#C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:434-03-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:434-03-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:434-03-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1084") AnnotationAssertion( "HMDB:HMDB0060580") AnnotationAssertion( "KEGG:C14487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13494335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:374128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8327560") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1889895") AnnotationAssertion( "Wikipedia:Ethisterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17alpha)-17-hydroxypregn-4-en-20-yn-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17-beta-hydroxy-17-alpha-ethynyl-4-androsten-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17-ethynyl-17beta-hydroxyandrost-4-en-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17-hydroxy-17alpha-pregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethinyltestosterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-ethynyl-17beta-hydroxyandrost-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lutocylol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nugestoral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ora-Lutin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pranone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Prodroxan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Produxan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Progestab") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Progestoral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Syngestrotabs") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Trosinone") AnnotationAssertion(Annotation( "ChemIDplus") "aethisteron") AnnotationAssertion(Annotation( "ChemIDplus") "aethisteronum") AnnotationAssertion(Annotation( "ChemIDplus") "anhydrohydroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "anhydroxyprogesterone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethisterone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethisteronum") AnnotationAssertion(Annotation( "ChemIDplus") "ethynyltestosterone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etisterona") AnnotationAssertion( "CHEBI:34749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethisterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flumethasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H28F2O5") AnnotationAssertion( "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "WXURHACBFYSXBI-GQKYHHCASA-N") AnnotationAssertion( "410.45153") AnnotationAssertion( "410.19048") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5645455") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2135-17-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2135-17-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4548") AnnotationAssertion( "KEGG:C14479") AnnotationAssertion( "KEGG:D04208") AnnotationAssertion( "Patent:GB902292") AnnotationAssertion( "Patent:US3499016") AnnotationAssertion( "Wikipedia:Flumethasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flumethasone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Flumetasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumetasona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flumetasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumetasonum") AnnotationAssertion( "CHEBI:34764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flumethasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Gallopamil) AnnotationAssertion( "0") AnnotationAssertion( "C28H40N2O5") AnnotationAssertion( "InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3") AnnotationAssertion( "XQLWNAFCTODIRK-UHFFFAOYSA-N") AnnotationAssertion( "484.629") AnnotationAssertion( "484.29372") AnnotationAssertion( "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16662-47-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1275") AnnotationAssertion( "KEGG:C13764") AnnotationAssertion( "KEGG:D08009") AnnotationAssertion( "LINCS:LSM-21596") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gallopamil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "gallopamil HCl") AnnotationAssertion(Annotation( "DrugCentral") "gallopamil hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "methoxyverapamil") AnnotationAssertion( "CHEBI:34772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Gallopamil") SubClassOf( ) SubClassOf( ) # Class: (glyoxal) AnnotationAssertion( "The dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2O2") AnnotationAssertion( "InChI=1S/C2H2O2/c3-1-2-4/h1-2H") AnnotationAssertion( "LEQAOMBKQFMDFZ-UHFFFAOYSA-N") AnnotationAssertion( "58.036") AnnotationAssertion( "58.00548") AnnotationAssertion( "[H]C(=O)C([H])=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1732463") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-22-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107-22-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-22-2") AnnotationAssertion( "FooDB:FDB007802") AnnotationAssertion( "KEGG:C14448") AnnotationAssertion( "MetaCyc:CPD-8887") AnnotationAssertion( "PDBeChem:GXT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11833298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15899002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18343213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18533367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23180757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23531876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23990306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") AnnotationAssertion( "PPDB:272") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1732463") AnnotationAssertion( "Wikipedia:Glyoxal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethanedial") AnnotationAssertion(Annotation( "UniProt") "glyoxal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Ethanedione") AnnotationAssertion(Annotation( "ChemIDplus") "Biformal") AnnotationAssertion(Annotation( "ChemIDplus") "Biformyl") AnnotationAssertion(Annotation( "ChemIDplus") "Diformal") AnnotationAssertion(Annotation( "ChemIDplus") "Diformyl") AnnotationAssertion(Annotation( "ChemIDplus") "Ethanedial") AnnotationAssertion(Annotation( "ChemIDplus") "Oxalaldehyde") AnnotationAssertion(Annotation( "ChEBI") "ethane-1,2-dial") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glyoxal aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "glyoxylaldehyde") AnnotationAssertion(Annotation( "ChEBI") "oxal") AnnotationAssertion( "CHEBI:34779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glyoxal") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefaclor) AnnotationAssertion( "A cephalosporin bearing chloro and (R)-2-amino-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14ClN3O4S") AnnotationAssertion( "InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1") AnnotationAssertion( "QYIYFLOTGYLRGG-GPCCPHFNSA-N") AnnotationAssertion( "367.80700") AnnotationAssertion( "367.03935") AnnotationAssertion( "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:472656") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3632473") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53994-73-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:53994-73-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53994-73-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:53994-73-3") AnnotationAssertion( "DrugBank:DB00833") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:525") AnnotationAssertion( "HMDB:HMDB0014971") AnnotationAssertion( "KEGG:C06877") AnnotationAssertion( "KEGG:D00256") AnnotationAssertion( "LINCS:LSM-5368") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10230635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11963587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12485718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15812119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18969055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE2408698") AnnotationAssertion( "Patent:US3925372") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3632473") AnnotationAssertion( "Wikipedia:Cefaclor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefaclor") AnnotationAssertion(Annotation( "ChEMBL") "cefaclor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CCL") AnnotationAssertion(Annotation( "ChemIDplus") "Cefaclor anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Cephaclor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefaclorum") AnnotationAssertion( "CHEBI:3478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefaclor") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefadroxil) AnnotationAssertion( "A cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17N3O5S") AnnotationAssertion( "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1") AnnotationAssertion( "BOEGTKLJZSQCCD-UEKVPHQBSA-N") AnnotationAssertion( "363.38800") AnnotationAssertion( "363.08889") AnnotationAssertion( "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5933893") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50370-12-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:50370-12-2") AnnotationAssertion( "DrugBank:DB01140") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:526") AnnotationAssertion( "KEGG:C06878") AnnotationAssertion( "KEGG:D00257") AnnotationAssertion( "LINCS:LSM-5722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23224978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23959853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24080658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24412692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24667741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:DE2216113") AnnotationAssertion( "Patent:NL6812382") AnnotationAssertion( "Patent:US3489752") AnnotationAssertion( "Patent:US3816253") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5393893") AnnotationAssertion( "Wikipedia:Cefadroxil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Cefadroxil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CDX") AnnotationAssertion(Annotation( "ChemIDplus") "Cefadroxil anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Cephadroxil") AnnotationAssertion(Annotation( "ChemIDplus") "D-Cefadroxil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefadroxilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefadroxilum") AnnotationAssertion( "CHEBI:3479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefadroxil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Hexylcaine) AnnotationAssertion( "0") AnnotationAssertion( "C16H23NO2") AnnotationAssertion( "InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3") AnnotationAssertion( "DKLKMKYDWHYZTD-UHFFFAOYSA-N") AnnotationAssertion( "261.360") AnnotationAssertion( "261.17288") AnnotationAssertion( "CC(CNC1CCCCC1)OC(=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:532-77-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1373") AnnotationAssertion( "HMDB:HMDB0014616") AnnotationAssertion( "KEGG:C14172") AnnotationAssertion( "LINCS:LSM-1954") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexylcaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cyclain") AnnotationAssertion(Annotation( "DrugCentral") "hexylcaine HCl") AnnotationAssertion(Annotation( "DrugCentral") "hexylcaine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "osmocaine") AnnotationAssertion( "CHEBI:34791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hexylcaine") SubClassOf( ) # Class: (cefamandole) AnnotationAssertion( "A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups.") AnnotationAssertion( "0") AnnotationAssertion( "C18H18N6O5S2") AnnotationAssertion( "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1") AnnotationAssertion( "OLVCFLKTBJRLHI-AXAPSJFSSA-N") AnnotationAssertion( "462.50300") AnnotationAssertion( "462.07801") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5406309") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34444-01-4") AnnotationAssertion(Annotation( "DrugBank") "CAS:34444-01-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34444-01-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:34444-01-4") AnnotationAssertion( "DrugBank:DB01326") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:527") AnnotationAssertion( "KEGG:C06879") AnnotationAssertion( "KEGG:D02344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15828189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE2018600") AnnotationAssertion( "Patent:DE2312997") AnnotationAssertion( "Patent:US3641021") AnnotationAssertion( "Patent:US3840531") AnnotationAssertion( "Wikipedia:Cefamandole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6R,7R)-7-(R)-Mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cefadole") AnnotationAssertion(Annotation( "ChemIDplus") "Cephadole") AnnotationAssertion(Annotation( "ChemIDplus") "Cephamandole") AnnotationAssertion(Annotation( "ChemIDplus") "L-Cefamandole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefamandol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefamandole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefamandole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefamandolum") AnnotationAssertion( "CHEBI:3480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefamandole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Luliconazole) AnnotationAssertion( "0") AnnotationAssertion( "C14H9Cl2N3S2") AnnotationAssertion( "InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1") AnnotationAssertion( "YTAOBBFIOAEMLL-REQDGWNSSA-N") AnnotationAssertion( "354.280") AnnotationAssertion( "352.96150") AnnotationAssertion( "Clc1ccc([C@@H]2CS\\C(S2)=C(\\C#N)n2ccnc2)c(Cl)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:187164-19-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4813") AnnotationAssertion( "KEGG:C13478") AnnotationAssertion( "KEGG:D01980") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Luliconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "NND-502") AnnotationAssertion(Annotation( "DrugCentral") "PR-2699") AnnotationAssertion(Annotation( "DrugCentral") "lulicon") AnnotationAssertion(Annotation( "DrugCentral") "luzu") AnnotationAssertion( "CHEBI:34825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Luliconazole") SubClassOf( ) # Class: (Medrysone) AnnotationAssertion( "0") AnnotationAssertion( "C22H32O3") AnnotationAssertion( "InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1") AnnotationAssertion( "GZENKSODFLBBHQ-ILSZZQPISA-N") AnnotationAssertion( "344.489") AnnotationAssertion( "344.23514") AnnotationAssertion( "C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2668-66-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1662") AnnotationAssertion( "HMDB:HMDB0014398") AnnotationAssertion( "KEGG:C14643") AnnotationAssertion( "KEGG:D02289") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Medrysone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11beta-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "DrugCentral") "hydroxymesterone") AnnotationAssertion(Annotation( "DrugCentral") "medrifar") AnnotationAssertion(Annotation( "DrugCentral") "medrocort") AnnotationAssertion( "CHEBI:34829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Medrysone") SubClassOf( ) # Class: (Methandriol) AnnotationAssertion( "0") AnnotationAssertion( "C20H32O2") AnnotationAssertion( "InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1") AnnotationAssertion( "WRWBCPJQPDHXTJ-DTMQFJJTSA-N") AnnotationAssertion( "304.468") AnnotationAssertion( "304.24023") AnnotationAssertion( "C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:521-10-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1733") AnnotationAssertion( "KEGG:C14493") AnnotationAssertion( "KEGG:D08196") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methandriol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protandren") AnnotationAssertion(Annotation( "DrugCentral") "androdiol") AnnotationAssertion(Annotation( "DrugCentral") "diolandrone") AnnotationAssertion(Annotation( "DrugCentral") "mestenediol") AnnotationAssertion(Annotation( "DrugCentral") "metandiol") AnnotationAssertion(Annotation( "DrugCentral") "metandriol") AnnotationAssertion(Annotation( "DrugCentral") "methanabol") AnnotationAssertion(Annotation( "DrugCentral") "methandrolan") AnnotationAssertion(Annotation( "DrugCentral") "methylandrostenediol") AnnotationAssertion(Annotation( "DrugCentral") "neosteron") AnnotationAssertion( "CHEBI:34834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methandriol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metholone) AnnotationAssertion( "0") AnnotationAssertion( "C20H32O2") AnnotationAssertion( "InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1") AnnotationAssertion( "IKXILDNPCZPPRV-RFMGOVQKSA-N") AnnotationAssertion( "304.468") AnnotationAssertion( "304.24023") AnnotationAssertion( "C1[C@]2([C@]3([C@@]([C@@]4([C@](CC([C@@H](C4)C)=O)(CC3)[H])C)(CC[C@@]2([C@H](C1)O)C)[H])[H])[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3120305") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-19-5") AnnotationAssertion( "DrugBank:DB00858") AnnotationAssertion( "KEGG:C14605") AnnotationAssertion( "Patent:US3118915") AnnotationAssertion( "Wikipedia:Dromostanolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metholone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "2alpha-Methyldihydrotestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydro-2alpha-methyltestosterone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dromostanolone") AnnotationAssertion(Annotation( "ChemIDplus") "Medrosteron") AnnotationAssertion(Annotation( "ChemIDplus") "Medrotestron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "drostanolona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "drostanolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "drostanolonum") AnnotationAssertion( "CHEBI:34838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metholone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl methacrylate) AnnotationAssertion( "An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2") AnnotationAssertion( "InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3") AnnotationAssertion( "VVQNEPGJFQJSBK-UHFFFAOYSA-N") AnnotationAssertion( "100.117") AnnotationAssertion( "100.05243") AnnotationAssertion( "COC(C(C)=C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605459") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-62-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:80-62-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:80-62-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2691") AnnotationAssertion( "HMDB:HMDB0032385") AnnotationAssertion( "KEGG:C14527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10444249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11714252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16020090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22566411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23242048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23306624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23342990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23450227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23508285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23583434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23584430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23719017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9036138") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605459") AnnotationAssertion( "Wikipedia:Methyl_methacrylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyl methacrylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Methoxycarbonyl)-1-propene") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-2-propenoic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methylacrylic acid methyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "MMA") AnnotationAssertion(Annotation( "ChemIDplus") "Methacrylate de methyle") AnnotationAssertion(Annotation( "ChemIDplus") "Methacrylic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Methacrylsaeuremethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl 2-methyl-2-propenoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyl 2-methylacrylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyl 2-methylpropenoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyl alpha-methylacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl methylacrylate") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl-methacrylat") AnnotationAssertion(Annotation( "ChemIDplus") "Methylmethacrylate") AnnotationAssertion( "CHEBI:34840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl methacrylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mevastatin) AnnotationAssertion( "A carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals.") AnnotationAssertion( "0") AnnotationAssertion( "C23H34O5") AnnotationAssertion( "InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1") AnnotationAssertion( "AJLFOPYRIVGYMJ-INTXDZFKSA-N") AnnotationAssertion( "390.51310") AnnotationAssertion( "390.24062") AnnotationAssertion( "CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73573-88-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73573-88-3") AnnotationAssertion( "DrugBank:DB06693") AnnotationAssertion( "KEGG:C13963") AnnotationAssertion( "KNApSAcK:C00000564") AnnotationAssertion( "LINCS:LSM-4123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11283400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12403272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15274361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15531285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15786722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18672387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20629200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23918904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24462564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3170348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3719857") AnnotationAssertion( "Patent:DE2524355") AnnotationAssertion( "Patent:US3983140") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3630717") AnnotationAssertion( "Wikipedia:Mevastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mevastatin") AnnotationAssertion(Annotation( "UniProt") "mevastatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CS 500") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Compactin") AnnotationAssertion(Annotation( "ChemIDplus") "ML 236 B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ML-236B") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic ML 236B") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mevastatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mevastatina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mevastatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mevastatinum") AnnotationAssertion( "CHEBI:34848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mevastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefdinir) AnnotationAssertion( "A cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups.") AnnotationAssertion( "0") AnnotationAssertion( "C14H13N5O5S2") AnnotationAssertion( "InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1") AnnotationAssertion( "RTXOFQZKPXMALH-GHXIOONMSA-N") AnnotationAssertion( "395.41400") AnnotationAssertion( "395.03581") AnnotationAssertion( "Nc1nc(cs1)C(=N\\O)\\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O") AnnotationAssertion( "CHEBI:184624") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6829362") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91832-40-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91832-40-5") AnnotationAssertion( "DrugBank:DB00535") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:533") AnnotationAssertion( "KEGG:C08110") AnnotationAssertion( "KEGG:D00917") AnnotationAssertion( "Patent:BE897864") AnnotationAssertion( "Patent:US4559334") AnnotationAssertion( "Wikipedia:Cefdinir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetamido]-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "cefdinir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "CFDN") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefdinir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefdinirum") AnnotationAssertion( "CHEBI:3485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefdinir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mitobronitol) AnnotationAssertion( "0") AnnotationAssertion( "C6H12Br2O4") AnnotationAssertion( "InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1") AnnotationAssertion( "VFKZTMPDYBFSTM-KVTDHHQDSA-N") AnnotationAssertion( "307.964") AnnotationAssertion( "305.91024") AnnotationAssertion( "O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:488-41-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:858") AnnotationAssertion( "KEGG:C13522") AnnotationAssertion( "KEGG:D02020") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mitobronitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Myebrol") AnnotationAssertion(Annotation( "DrugCentral") "dibromannit") AnnotationAssertion(Annotation( "DrugCentral") "dibromannitol") AnnotationAssertion(Annotation( "DrugCentral") "dibromomannitol") AnnotationAssertion(Annotation( "DrugCentral") "mielobromol") AnnotationAssertion(Annotation( "DrugCentral") "myelobromol") AnnotationAssertion( "CHEBI:34853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mitobronitol") SubClassOf( ) SubClassOf( ) # Class: (morpholine) AnnotationAssertion( "An organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO") AnnotationAssertion( "InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2") AnnotationAssertion( "YNAVUWVOSKDBBP-UHFFFAOYSA-N") AnnotationAssertion( "87.122") AnnotationAssertion( "87.06841") AnnotationAssertion( "C1COCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102549") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-91-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-91-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-91-8") AnnotationAssertion( "Chemspider:13837537") AnnotationAssertion( "DrugBank:DB13669") AnnotationAssertion( "FooDB:FDB008207") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1803") AnnotationAssertion( "HMDB:HMDB0031581") AnnotationAssertion( "KEGG:C14452") AnnotationAssertion( "PDBeChem:6LR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15017096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2699898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31512284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31978684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32017384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33459557") AnnotationAssertion( "Wikipedia:Morpholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Morpholine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "morpholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-oxazinane") AnnotationAssertion(Annotation( "ChemIDplus") "1-oxa-4-azacyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "diethylene imidoxide") AnnotationAssertion(Annotation( "ChemIDplus") "diethylene oximide") AnnotationAssertion(Annotation( "ChemIDplus") "diethylenimide oxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "tetrahydro-1,4-oxazine") AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydro-p-oxazine") AnnotationAssertion( "CHEBI:34856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morpholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine) AnnotationAssertion( "An N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl.") AnnotationAssertion( "0") AnnotationAssertion( "C66H125NO5") AnnotationAssertion( "InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1") AnnotationAssertion( "CJKGLEVYDCRGBX-FQYIUYQHSA-N") AnnotationAssertion( "1012.728") AnnotationAssertion( "1011.95578") AnnotationAssertion( "[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\\C/C=C\\CCCCC)=O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156170-27-3") AnnotationAssertion( "KEGG:C13918") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP02040001") AnnotationAssertion( "MetaCyc:CPD-22000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18427800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20121267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28610718") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "30-{[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]amino}-30-oxotriacontyl (9Z,12Z)-octadeca-9,12-dienoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N-[30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl]-sphing-4-enine") AnnotationAssertion(Annotation( "ChEBI") "N-[30-(9Z,12Z-octadecadienoyloxy)triacontanoyl]-4-sphingenine") AnnotationAssertion(Annotation( "ChemIDplus") "ceramide eos") AnnotationAssertion( "CHEBI:34862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(30-(9Z,12Z-octadecadienoyloxy)-tricontanoyl)-sphing-4-enine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (Niflumic acid) AnnotationAssertion( "0") AnnotationAssertion( "C13H9F3N2O2") AnnotationAssertion( "InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)") AnnotationAssertion( "JZFPYUNJRRFVQU-UHFFFAOYSA-N") AnnotationAssertion( "282.218") AnnotationAssertion( "282.06161") AnnotationAssertion( "OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4394-00-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1925") AnnotationAssertion( "HMDB:HMDB0015573") AnnotationAssertion( "KEGG:C13698") AnnotationAssertion( "KEGG:D08275") AnnotationAssertion( "LINCS:LSM-6016") AnnotationAssertion( "PDBeChem:NFL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Niflumic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NFA") AnnotationAssertion(Annotation( "DrugCentral") "niflamol") AnnotationAssertion(Annotation( "DrugCentral") "nifluminic acid") AnnotationAssertion( "CHEBI:34888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Niflumic acid") SubClassOf( ) SubClassOf( ) # Class: (cefmetazole) AnnotationAssertion( "A second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17N7O5S3") AnnotationAssertion( "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1") AnnotationAssertion( "SNBUBQHDYVFSQF-HIFRSBDPSA-N") AnnotationAssertion( "471.53400") AnnotationAssertion( "471.04533") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5406306") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56796-20-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56796-20-4") AnnotationAssertion( "DrugBank:DB00274") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:539") AnnotationAssertion( "KEGG:C08103") AnnotationAssertion( "KEGG:D00910") AnnotationAssertion( "LINCS:LSM-5594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10109799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23140947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23705013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2416589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8452349") AnnotationAssertion( "Wikipedia:Cefmetazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(cyanomethyl)sulfanyl]acetamido}-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefmetazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefmetazolo") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefmetazolum") AnnotationAssertion( "CHEBI:3489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefmetazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Norethynodrel) AnnotationAssertion( "0") AnnotationAssertion( "C20H26O2") AnnotationAssertion( "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1") AnnotationAssertion( "ICTXHFFSOAJUMG-SLHNCBLASA-N") AnnotationAssertion( "298.420") AnnotationAssertion( "298.19328") AnnotationAssertion( "C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-23-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1965") AnnotationAssertion( "KEGG:C14249") AnnotationAssertion( "KEGG:D05207") AnnotationAssertion( "LINCS:LSM-3807") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Norethynodrel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "norethinodrel") AnnotationAssertion(Annotation( "DrugCentral") "noretynodrel") AnnotationAssertion( "CHEBI:34895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Norethynodrel") SubClassOf( ) # Class: (cefonicid) AnnotationAssertion( "A cephalosporin bearing {[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl and (R)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C18H18N6O8S3") AnnotationAssertion( "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1") AnnotationAssertion( "DYAIAHUQIPBDIP-AXAPSJFSSA-N") AnnotationAssertion( "542.56600") AnnotationAssertion( "542.03483") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8175049") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61270-58-4") AnnotationAssertion( "DrugBank:DB01328") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:542") AnnotationAssertion( "KEGG:C06882") AnnotationAssertion( "KEGG:D07644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12041774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE2611270") AnnotationAssertion( "Patent:US4048311") AnnotationAssertion( "Patent:US4093723") AnnotationAssertion( "Patent:US4159373") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8175049") AnnotationAssertion( "Wikipedia:Cefonicid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefonicid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cefonicid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefonicido") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefonicidum") AnnotationAssertion( "CHEBI:3491") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefonicid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentetrazol) AnnotationAssertion( "An organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10N4") AnnotationAssertion( "InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2") AnnotationAssertion( "CWRVKFFCRWGWCS-UHFFFAOYSA-N") AnnotationAssertion( "138.17040") AnnotationAssertion( "138.09055") AnnotationAssertion( "C1CCc2nnnn2CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-95-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-95-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-95-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3428") AnnotationAssertion( "KEGG:C13692") AnnotationAssertion( "KEGG:D07409") AnnotationAssertion( "LINCS:LSM-3287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19797046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21689733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22049436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23852314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23893477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397543") AnnotationAssertion( "Patent:US1564631") AnnotationAssertion( "Patent:US1599493") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:135492") AnnotationAssertion( "Wikipedia:Pentylenetetrazol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentetrazol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,5-pentamethylenetetrazole") AnnotationAssertion(Annotation( "ChemIDplus") "6,7,8,9-tetrahydro-5-azepotetrazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7,8,9,10-tetrazabicyclo[5.3.0]-8,10-decadiene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardiazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardifortan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardiotonicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardosal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cardosan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cenalene-M") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cenazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Coranormol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Coratoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Corazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Corazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Corvasol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Coryvet") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Deumacard") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diovascole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gewazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Kardiazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Korazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metrazol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentylenetetrazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phrenazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ventrazol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,beta-cyclopentamethylenetetrazole") AnnotationAssertion(Annotation( "ChemIDplus") "pentamethylene-1,5-tetrazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentetrazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pentetrazolum") AnnotationAssertion(Annotation( "ChemIDplus") "pentylenetetrazol") AnnotationAssertion( "CHEBI:34910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentetrazol") SubClassOf( ) SubClassOf( ) # Class: (permethrin) AnnotationAssertion( "A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C21H20Cl2O3") AnnotationAssertion( "InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3") AnnotationAssertion( "RLLPVAHGXHCWKJ-UHFFFAOYSA-N") AnnotationAssertion( "391.28710") AnnotationAssertion( "390.07895") AnnotationAssertion( "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52645-53-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52645-53-1") AnnotationAssertion( "DrugBank:DB04930") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4152") AnnotationAssertion( "KEGG:C14388") AnnotationAssertion( "KEGG:D05443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11082455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12419701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14617103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15599112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15663293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15966049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16423402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16481707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16599165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17140720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17220085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17451859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17597311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17980950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18274958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18570364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18692543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18723882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19079720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19090765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19278716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19343362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19835699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19962303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20960224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21069313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21133424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21235202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21240732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21251955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21352824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21485369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21756140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21809414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21812972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25042713") AnnotationAssertion( "PPDB:515") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5765325") AnnotationAssertion( "VSDB:515") AnnotationAssertion( "Wikipedia:Permethrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-phenoxybenzyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Permethrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "permethrin") AnnotationAssertion( "CHEBI:34911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "permethrin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenolphthalein) AnnotationAssertion( "0") AnnotationAssertion( "C20H14O4") AnnotationAssertion( "InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H") AnnotationAssertion( "KJFMBFZCATUALV-UHFFFAOYSA-N") AnnotationAssertion( "318.324") AnnotationAssertion( "318.08921") AnnotationAssertion( "Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-09-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2135") AnnotationAssertion( "KEGG:C14286") AnnotationAssertion( "KEGG:D05456") AnnotationAssertion( "LINCS:LSM-2432") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenolphthalein") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3,3-Bis(4-hydroxyphenyl)phthalide") AnnotationAssertion(Annotation( "DrugCentral") "euchessina") AnnotationAssertion(Annotation( "DrugCentral") "phthalimetten") AnnotationAssertion(Annotation( "DrugCentral") "phthalin") AnnotationAssertion( "CHEBI:34914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenolphthalein") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenothrin) AnnotationAssertion( "0") AnnotationAssertion( "C23H26O3") AnnotationAssertion( "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3") AnnotationAssertion( "SBNFWQZLDJGRLK-UHFFFAOYSA-N") AnnotationAssertion( "350.45074") AnnotationAssertion( "350.18819") AnnotationAssertion( "CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2160930") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26002-80-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26002-80-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4686") AnnotationAssertion( "KEGG:C14387") AnnotationAssertion( "KEGG:D08357") AnnotationAssertion( "LINCS:LSM-4363") AnnotationAssertion( "PPDB:517") AnnotationAssertion( "VSDB:517") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenothrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sumithrin") AnnotationAssertion( "CHEBI:34916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenothrin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenyl salicylate) AnnotationAssertion( "A benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10O3") AnnotationAssertion( "InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H") AnnotationAssertion( "ZQBAKBUEJOMQEX-UHFFFAOYSA-N") AnnotationAssertion( "214.21670") AnnotationAssertion( "214.06299") AnnotationAssertion( "Oc1ccccc1C(=O)Oc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:393969") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-55-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:118-55-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:118-55-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3462") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:219822") AnnotationAssertion( "HMDB:HMDB0032018") AnnotationAssertion( "KEGG:C14163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18031889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24004914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7326927") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:393969") AnnotationAssertion( "Wikipedia:Phenyl_salicylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenyl 2-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Hydroxy-benzoic acid phenyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-Phenoxycarbonylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "Phenol salicylate") AnnotationAssertion(Annotation( "ChemIDplus") "Phenyl-2-hydroxybenzoate") AnnotationAssertion(Annotation( "ChEBI") "salicylic acid phenyl ester") AnnotationAssertion(Annotation( "ChEBI") "salol") AnnotationAssertion( "CHEBI:34918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenyl salicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pinacidil) AnnotationAssertion( "0") AnnotationAssertion( "C13H19N5.H2O") AnnotationAssertion( "InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2") AnnotationAssertion( "AFJCNBBHEVLGCZ-UHFFFAOYSA-N") AnnotationAssertion( "263.339") AnnotationAssertion( "263.17461") AnnotationAssertion( "O.CC(N\\C(NC#N)=N\\c1ccncc1)C(C)(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85371-64-8") AnnotationAssertion( "KEGG:C13729") AnnotationAssertion( "KEGG:D05482") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pinacidil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:34923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pinacidil") SubClassOf( ) # Class: (Piperocaine) AnnotationAssertion( "0") AnnotationAssertion( "C16H23NO2") AnnotationAssertion( "InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3") AnnotationAssertion( "YQKAVWCGQQXBGW-UHFFFAOYSA-N") AnnotationAssertion( "261.360") AnnotationAssertion( "261.17288") AnnotationAssertion( "CC1CCCCN1CCCOC(=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:136-82-3") AnnotationAssertion( "KEGG:C14173") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperocaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metycaine") AnnotationAssertion( "CHEBI:34925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Piperocaine") SubClassOf( ) # Class: (cefoperazone) AnnotationAssertion( "A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance.") AnnotationAssertion( "0") AnnotationAssertion( "C25H27N9O8S2") AnnotationAssertion( "InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1") AnnotationAssertion( "GCFBRXLSHGKWDP-XCGNWRKASA-N") AnnotationAssertion( "645.66700") AnnotationAssertion( "645.14240") AnnotationAssertion( "CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O") AnnotationAssertion( "CHEBI:258120") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62893-19-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62893-19-0") AnnotationAssertion( "DrugBank:DB01329") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:543") AnnotationAssertion( "KEGG:C06883") AnnotationAssertion( "KEGG:D07645") AnnotationAssertion( "LINCS:LSM-15520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15073933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17560751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19241941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24033828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6050252") AnnotationAssertion( "VSDB:1836") AnnotationAssertion( "Wikipedia:Cefoperazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefoperazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinylcarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-((1-methyl-1H-tetrazol-5-yl)thiomethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure") AnnotationAssertion(Annotation( "DrugBank") "(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CPZ") AnnotationAssertion(Annotation( "ChEBI") "cefobid") AnnotationAssertion(Annotation( "ChEBI") "cefoperazon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoperazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoperazono") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefoperazonum") AnnotationAssertion( "CHEBI:3493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefoperazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (RU-0211) AnnotationAssertion( "0") AnnotationAssertion( "C20H32F2O5") AnnotationAssertion( "InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15+,17+,20+/m0/s1") AnnotationAssertion( "WGFOBBZOWHGYQH-DKYLXPRQSA-N") AnnotationAssertion( "390.463") AnnotationAssertion( "390.22178") AnnotationAssertion( "CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@H]2CCCCCCC(O)=O)O1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:136790-76-6") AnnotationAssertion(Annotation( "DrugCentral") "CAS:333963-40-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4123") AnnotationAssertion( "HMDB:HMDB0015180") AnnotationAssertion( "KEGG:C13707") AnnotationAssertion( "KEGG:D04790") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RU-0211") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lubiprostone") AnnotationAssertion(Annotation( "DrugCentral") "amitiza") AnnotationAssertion( "CHEBI:34945") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "RU-0211") SubClassOf( ) # Class: (Secretin) AnnotationAssertion( "0") AnnotationAssertion( "C130H220N44O41") AnnotationAssertion( "2979.362") AnnotationAssertion( "3053.64826") AnnotationAssertion( "CC(C)CC(NC(=O)CNC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(C)NC(=O)C([*])NC(=O)C(C[*])NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CC(O)=O)NC(=O)C(CO)NC(=O)C(N)Cc1ncc[nH]1)C(C)O)C(C)O)C(=O)NC(C(C)C)C(N)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1393-25-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17034-35-4") AnnotationAssertion( "KEGG:C13523") AnnotationAssertion( "KEGG:D02021") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Secretin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitrum") AnnotationAssertion( "CHEBI:34972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Secretin") SubClassOf( ) # Class: (sennoside B) AnnotationAssertion( "A member of the class of sennosides that is (9R,9'S)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid which is substituted by hydroxy groups at positions 4 and 4', by beta-D-glucopyranosyloxy groups at positions 5 and 5', and by oxo groups at positions 10 and 10'.") AnnotationAssertion( "0") AnnotationAssertion( "C42H38O20") AnnotationAssertion( "InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1") AnnotationAssertion( "IPQVTOJGNYVQEO-AIFLABODSA-N") AnnotationAssertion( "862.73910") AnnotationAssertion( "862.19564") AnnotationAssertion( "OC[C@H]1O[C@@H](Oc2cccc3[C@H]([C@@H]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C(O)=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128-57-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:128-57-4") AnnotationAssertion( "HMDB:HMDB0002783") AnnotationAssertion( "KEGG:C13526") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13040017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11534608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13487413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13495995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17401811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18926890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19142851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19393247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20091132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21695913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3368512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5910268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9922712") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:79604") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(9R,9'S)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid") AnnotationAssertion( "CHEBI:34975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sennoside B") SubClassOf( ) SubClassOf( ) # Class: (cefotetan) AnnotationAssertion( "A semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17N7O8S4") AnnotationAssertion( "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1") AnnotationAssertion( "SRZNHPXWXCNNDU-IXOPCIAXSA-N") AnnotationAssertion( "575.61900") AnnotationAssertion( "575.00215") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O") AnnotationAssertion( "CHEBI:558729") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5697364") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69712-56-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69712-56-7") AnnotationAssertion( "DrugBank:DB01330") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:547") AnnotationAssertion( "KEGG:C06886") AnnotationAssertion( "KEGG:D00260") AnnotationAssertion( "LINCS:LSM-5961") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17664321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE2824559") AnnotationAssertion( "Patent:US4263432") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5697364") AnnotationAssertion( "Wikipedia:Cefotetan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefotetan") AnnotationAssertion(Annotation( "ChEMBL") "cefotetan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotetan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotetanum") AnnotationAssertion( "CHEBI:3499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefotetan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2) AnnotationAssertion( "Any of the glycopeptides whose structure consists of teicoplanin A3-1 in which the hydroxy group of the di(aryloxy)-substituted phenol moiety has been converted to the corresponding 2-acylamino-2-deoxy-beta-D-glucoside. Members of the class differ only in the nature of the acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C79H78Cl2N9O33R") AnnotationAssertion( "1752.414") AnnotationAssertion( "1750.40791") AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC([*])=O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O") AnnotationAssertion( "KEGG:C13781") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "teicoplanin A2-*") AnnotationAssertion( "CHEBI:34994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2-1) AnnotationAssertion( "A teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C88H95Cl2N9O33") AnnotationAssertion( "InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)131-78-75(114)72(111)57(31-100)127-85(78)99-67-55-26-40-27-56(67)126-52-18-14-38(24-47(52)90)77(132-87-68(92-34(2)103)73(112)70(109)58(32-101)129-87)69-84(121)97-66(86(122)123)45-29-42(105)30-54(128-88-76(115)74(113)71(110)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)98-69)95-83(120)65(40)96-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)94-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-66,68-78,85,87-88,99-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,116)(H,95,120)(H,96,119)(H,97,121)(H,98,118)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63-,64+,65-,66+,68-,69+,70-,71-,72-,73-,74+,75+,76+,77-,78-,85-,87+,88+/m1/s1") AnnotationAssertion( "SGSMSXWFVXNLOG-UCNABHHISA-N") AnnotationAssertion( "1877.64200") AnnotationAssertion( "1875.54093") AnnotationAssertion( "CCCCC\\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91032-34-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91032-34-7") AnnotationAssertion( "KEGG:C13587") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6261779") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teicoplanin A2-1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxo-4-decenyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "(Z)-34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxo-4-decenyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teichomycin A2 factor 1") AnnotationAssertion( "CHEBI:34995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2-1") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2-3) AnnotationAssertion( "A teicoplanin A2 that has decanoyl as the variable N-acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C88H97Cl2N9O33") AnnotationAssertion( "InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1") AnnotationAssertion( "BJNLLBUOHPVGFT-PKMGYIMSSA-N") AnnotationAssertion( "1879.65800") AnnotationAssertion( "1877.55658") AnnotationAssertion( "CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91032-36-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91032-36-9") AnnotationAssertion( "KEGG:C13588") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6995259") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teicoplanin A2-3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teichomycin A2 factor 3") AnnotationAssertion( "CHEBI:34996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2-3") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2-4) AnnotationAssertion( "A teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C89H99Cl2N9O33") AnnotationAssertion( "InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1") AnnotationAssertion( "KSPOYQQCANXEDC-WNTLLCOUSA-N") AnnotationAssertion( "1893.68500") AnnotationAssertion( "1891.57223") AnnotationAssertion( "CCC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91032-37-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91032-37-0") AnnotationAssertion( "KEGG:C13610") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6261978") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teicoplanin A2-4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teichomycin A2 factor 4") AnnotationAssertion( "CHEBI:34997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2-4") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2-5) AnnotationAssertion( "A teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C89H99Cl2N9O33") AnnotationAssertion( "InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1") AnnotationAssertion( "FHBQKTSCJKPYIO-RLDSMAAISA-N") AnnotationAssertion( "1893.68500") AnnotationAssertion( "1891.57223") AnnotationAssertion( "CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91032-38-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91032-38-1") AnnotationAssertion( "KEGG:C13612") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6995322") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7509352") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teicoplanin A2-5") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((9-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(9-methyl-1-oxodecyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teichomycin A2 factor 5") AnnotationAssertion( "CHEBI:34998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2-5") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A3-1) AnnotationAssertion( "A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside.") AnnotationAssertion( "0") AnnotationAssertion( "C72H68Cl2N8O28") AnnotationAssertion( "InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1") AnnotationAssertion( "SUFIXUDUKRJOBH-JSMFNTJWSA-N") AnnotationAssertion( "1564.25300") AnnotationAssertion( "1562.35201") AnnotationAssertion( "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93616-27-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93616-27-4") AnnotationAssertion( "KEGG:C13613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1416858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6267420") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Teicoplanin A3-1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion( "CHEBI:34999") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A3-1") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetralin) AnnotationAssertion( "An ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12") AnnotationAssertion( "InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2") AnnotationAssertion( "CXWXQJXEFPUFDZ-UHFFFAOYSA-N") AnnotationAssertion( "132.20228") AnnotationAssertion( "132.09390") AnnotationAssertion( "C1CCc2ccccc2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1446407") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-64-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-64-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:119-64-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3348") AnnotationAssertion( "KEGG:C14114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23732916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24325207") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1446407") AnnotationAssertion( "Wikipedia:Tetralin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3,4-tetrahydronaphthalene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetralin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2,3,4-Tetrahydronaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzocyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "naphthalene 1,2,3,4-tetrahydride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tetralene") AnnotationAssertion( "CHEBI:35008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetralin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tributyl phosphate) AnnotationAssertion( "A trialkyl phosphate that is the tributyl ester of phosphoric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C12H27O4P") AnnotationAssertion( "InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3") AnnotationAssertion( "STCOOQWBFONSKY-UHFFFAOYSA-N") AnnotationAssertion( "266.31414") AnnotationAssertion( "266.16470") AnnotationAssertion( "CCCCOP(=O)(OCCCC)OCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1710584") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:126-73-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:126-73-8") AnnotationAssertion( "KEGG:C14439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23644771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23963271") AnnotationAssertion( "Wikipedia:Tributyl_phosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tributyl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Butyl phosphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phosphoric acid tri-n-butyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid, tributyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "TBP") AnnotationAssertion(Annotation( "ChemIDplus") "Tri-n-butyl phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Tributyle (phosphate de)") AnnotationAssertion(Annotation( "ChemIDplus") "Tributylphosphat") AnnotationAssertion(Annotation( "ChemIDplus") "Tributylphosphate") AnnotationAssertion( "CHEBI:35019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tributyl phosphate") SubClassOf( ) # Class: (triethylamine) AnnotationAssertion( "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H15N") AnnotationAssertion( "InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3") AnnotationAssertion( "ZMANZCXQSJIPKH-UHFFFAOYSA-N") AnnotationAssertion( "101.19004") AnnotationAssertion( "101.12045") AnnotationAssertion( "CCN(CC)CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605283") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121-44-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:121-44-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:121-44-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2455") AnnotationAssertion( "HMDB:HMDB0032539") AnnotationAssertion( "KEGG:C14691") AnnotationAssertion( "MetaCyc:TRIETHYLAMINE") AnnotationAssertion( "PDBeChem:TEA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24359525") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605283") AnnotationAssertion( "Wikipedia:Triethylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-diethylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triethylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(C2H5)3N") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(diethylamino)ethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N,N-triethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N,N-Diethylethanamine") AnnotationAssertion(Annotation( "IUPAC") "NEt3") AnnotationAssertion(Annotation( "ChemIDplus") "TEA") AnnotationAssertion(Annotation( "ChemIDplus") "TEN") AnnotationAssertion(Annotation( "ChEBI") "Triaethylamin") AnnotationAssertion(Annotation( "ChEBI") "Triethylamin") AnnotationAssertion( "CHEBI:35026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triethylamine") SubClassOf( ) # Class: (cefpirome) AnnotationAssertion( "A fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22N6O5S2") AnnotationAssertion( "InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1") AnnotationAssertion( "DKOQGJHPHLTOJR-WHRDSVKCSA-N") AnnotationAssertion( "514.580") AnnotationAssertion( "514.10931") AnnotationAssertion( "[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\\OC)=O)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84957-29-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84957-29-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:553") AnnotationAssertion( "KEGG:C11199") AnnotationAssertion( "KEGG:D07649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1287135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26004702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26870331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4241500") AnnotationAssertion( "Wikipedia:Cefpirome") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefpirome") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HR 810") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpiroma") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpirome") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpiromum") AnnotationAssertion(Annotation( "DrugCentral") "cefrom") AnnotationAssertion( "CHEBI:3503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefpirome") SubClassOf( ) SubClassOf( ) # Class: (cefpodoxime) AnnotationAssertion( "A third-generation cephalosporin antibiotic with methoxymethyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamino substituents at positions 3 and 7, respectively, of the cephem skeleton. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17N5O6S2") AnnotationAssertion( "InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1") AnnotationAssertion( "WYUSVOMTXWRGEK-HBWVYFAYSA-N") AnnotationAssertion( "427.45500") AnnotationAssertion( "427.06203") AnnotationAssertion( "[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:606443") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6021381") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80210-62-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:80210-62-4") AnnotationAssertion( "DrugBank:DB01416") AnnotationAssertion( "KEGG:C08114") AnnotationAssertion( "KEGG:D07650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20606336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20821175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21395603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21420838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21455420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21509928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21569093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21667000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6021381") AnnotationAssertion( "VSDB:2968") AnnotationAssertion( "Wikipedia:Cefpodoxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-(methoxymethyl)-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpodoxima") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpodoxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefpodoximum") AnnotationAssertion( "CHEBI:3504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefpodoxime") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefprozil) AnnotationAssertion( "A semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections.") AnnotationAssertion( "0") AnnotationAssertion( "C18H19N3O5S") AnnotationAssertion( "InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1") AnnotationAssertion( "WDLWHQDACQUCJR-PBFPGSCMSA-N") AnnotationAssertion( "389.42600") AnnotationAssertion( "389.10454") AnnotationAssertion( "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8167198") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92665-29-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:92665-29-7") AnnotationAssertion( "DrugBank:DB01150") AnnotationAssertion( "HMDB:HMDB0015281") AnnotationAssertion( "KEGG:C06888") AnnotationAssertion( "KEGG:D07651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE3402642") AnnotationAssertion( "Patent:US4520022") AnnotationAssertion( "Wikipedia:Cefprozil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefprozil anhydrous") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cefzil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cefprozil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefprozilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefprozilum") AnnotationAssertion( "CHEBI:3506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefprozil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-Zearalanol) AnnotationAssertion( "0") AnnotationAssertion( "C18H26O5") AnnotationAssertion( "InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1") AnnotationAssertion( "DWTTZBARDOXEAM-GXTWGEPZSA-N") AnnotationAssertion( "322.397") AnnotationAssertion( "322.17802") AnnotationAssertion( "C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26538-44-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2860") AnnotationAssertion( "KEGG:C14752") AnnotationAssertion( "KEGG:D06362") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Zearalanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zeranol") AnnotationAssertion(Annotation( "DrugCentral") "ralabol") AnnotationAssertion(Annotation( "DrugCentral") "zearalanol") AnnotationAssertion(Annotation( "DrugCentral") "zearanol") AnnotationAssertion( "CHEBI:35064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-Zearalanol") SubClassOf( ) # Class: (ceftazidime) AnnotationAssertion( "A third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22N6O7S2") AnnotationAssertion( "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1") AnnotationAssertion( "ORFOPKXBNMVMKC-DWVKKRMSSA-N") AnnotationAssertion( "546.57600") AnnotationAssertion( "546.09914") AnnotationAssertion( "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5475149") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72558-82-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72558-82-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:72558-82-8") AnnotationAssertion( "DrugBank:DB00438") AnnotationAssertion( "KEGG:C06889") AnnotationAssertion( "KEGG:D07654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11252323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11284241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11591698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11605815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11815759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12048030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12120880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12523657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12767750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14961139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15528892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15618675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15687217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15913752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16092041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16501927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16956383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18926104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19810175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1991925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2068466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24089577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2570956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion( "Patent:DE2921316") AnnotationAssertion( "Patent:US4258041") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5475149") AnnotationAssertion( "Wikipedia:Ceftazidime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "KEGG_DRUG") "CAZ") AnnotationAssertion(Annotation( "ChemIDplus") "Ceftazidime anhydrous") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ceftazidima") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ceftazidime") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ceftazidimum") AnnotationAssertion( "CHEBI:3508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftazidime") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftibuten) AnnotationAssertion( "A third-generation cephalosporin antibiotic with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. An orally-administered agent, ceftibuten is used as the dihydrate to treat urinary-tract and respiratory-tract infections.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14N4O6S2") AnnotationAssertion( "InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1") AnnotationAssertion( "UNJFKXSSGBWRBZ-BJCIPQKHSA-N") AnnotationAssertion( "410.42500") AnnotationAssertion( "410.03548") AnnotationAssertion( "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:554578") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5892046") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97519-39-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97519-39-6") AnnotationAssertion( "DrugBank:DB01415") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:562") AnnotationAssertion( "KEGG:C08117") AnnotationAssertion( "KEGG:D00922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9250548") AnnotationAssertion( "Patent:CN105153198") AnnotationAssertion( "Patent:CN106397455") AnnotationAssertion( "Patent:EP136721") AnnotationAssertion( "Patent:US4634697") AnnotationAssertion( "Wikipedia:Ceftibuten") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "COMe") "(+)-(6R,7R)-7-((Z)-2-(2-amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftibuten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftibutene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftibuteno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftibutenum") AnnotationAssertion(Annotation( "ChemIDplus") "cis-ceftibuten") AnnotationAssertion( "CHEBI:3510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftibuten") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen hydride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen hydrides") AnnotationAssertion( "CHEBI:35106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen hydride") SubClassOf( ) SubClassOf( ) # Class: (azane) AnnotationAssertion( "Saturated acyclic nitrogen hydrides having the general formula NnHn+2.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azanes") AnnotationAssertion( "CHEBI:35107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azane") SubClassOf( ) # Class: (elemental manganese) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental manganese") SubClassOf( ) # Class: (manganese coordination entity) AnnotationAssertion(Annotation( "ChEBI") "manganese coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "manganese coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "manganese coordination entities") AnnotationAssertion( "CHEBI:35117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese coordination entity") SubClassOf( ) SubClassOf( ) # Class: (aldose phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldose phosphates") AnnotationAssertion( "CHEBI:35131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldose phosphate") SubClassOf( ) # Class: ((6'R)-beta,epsilon-carotene) AnnotationAssertion( "0") AnnotationAssertion( "C40H56") AnnotationAssertion( "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1") AnnotationAssertion( "ANVAOWXLWRTKGA-NTXLUARGSA-N") AnnotationAssertion( "536.87264") AnnotationAssertion( "536.43820") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2067409") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7488-99-5") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070011") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6'R)-beta,epsilon-carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-alpha-carotene") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-carotene (natural)") AnnotationAssertion( "CHEBI:35147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6'R)-beta,epsilon-carotene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((6'S)-beta,epsilon-carotene) AnnotationAssertion( "0") AnnotationAssertion( "C40H56") AnnotationAssertion( "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1") AnnotationAssertion( "ANVAOWXLWRTKGA-QTRZAOAUSA-N") AnnotationAssertion( "536.87264") AnnotationAssertion( "536.43820") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\[C@@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2682045") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6'S)-beta,epsilon-carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35148") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6'S)-beta,epsilon-carotene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium hydroxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium hydroxides") AnnotationAssertion( "CHEBI:35149") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium hydroxide") SubClassOf( ) SubClassOf( ) # Class: (cefuroxime) AnnotationAssertion( "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16N4O8S") AnnotationAssertion( "InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1") AnnotationAssertion( "JFPVXVDWJQMJEE-IZRZKJBUSA-N") AnnotationAssertion( "424.38640") AnnotationAssertion( "424.06888") AnnotationAssertion( "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1ccco1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55268-75-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55268-75-2") AnnotationAssertion( "DrugBank:DB01112") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:565") AnnotationAssertion( "KEGG:C06894") AnnotationAssertion( "KEGG:D00262") AnnotationAssertion( "MetaCyc:CPD0-2069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11168076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11322179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11581233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12141712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12235459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12898829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14658923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15052582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15828440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16341950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17111749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17113884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17261579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17366015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17676080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18208759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18795089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18931469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19069618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19142482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19411164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE2439880") AnnotationAssertion( "Patent:DE2706413") AnnotationAssertion( "Patent:US3974153") AnnotationAssertion( "Patent:US4267320") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5783190") AnnotationAssertion( "Wikipedia:Cefuroxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(carbamoyloxy)methyl]-7beta-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefuroxime") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cefuroxim") AnnotationAssertion(Annotation( "ChemIDplus") "Cephuroxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sharox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zinacef Danmark") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefuroxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefuroximo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefuroximum") AnnotationAssertion( "CHEBI:3515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefuroxime") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium hydroxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium hydroxides") AnnotationAssertion( "CHEBI:35150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium hydroxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (elemental calcium) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental calcium") SubClassOf( ) # Class: (calcium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kalziumsalz") AnnotationAssertion(Annotation( "ChEBI") "Kalziumsalze") AnnotationAssertion(Annotation( "ChEBI") "calcium salts") AnnotationAssertion( "CHEBI:35156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acyclic carotene) AnnotationAssertion(Annotation( "ChEBI") "acyclic carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic carotenes") AnnotationAssertion( "CHEBI:35162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic carotene") SubClassOf( ) # Class: (cyclic carotene) AnnotationAssertion(Annotation( "ChEBI") "cyclic carotene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic carotenes") AnnotationAssertion( "CHEBI:35163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic carotene") SubClassOf( ) # Class: (vanadium coordination entity) AnnotationAssertion(Annotation( "ChEBI") "vanadium coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vanadium coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "vanadium coordination entities") AnnotationAssertion( "CHEBI:35166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vanadium coordination entity") SubClassOf( ) SubClassOf( ) # Class: (sulfate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfate salts") AnnotationAssertion(Annotation( "ChEBI") "sulfates") AnnotationAssertion(Annotation( "ChEBI") "sulphate salts") AnnotationAssertion(Annotation( "ChEBI") "sulphates") AnnotationAssertion( "CHEBI:35175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfate salt") SubClassOf( ) SubClassOf( ) # Class: (zinc sulfate) AnnotationAssertion( "A metal sulfate compound having zinc(2+) as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "O4SZn") AnnotationAssertion( "InChI=1S/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2") AnnotationAssertion( "NWONKYPBYAMBJT-UHFFFAOYSA-L") AnnotationAssertion( "161.45360") AnnotationAssertion( "159.88087") AnnotationAssertion( "[Zn++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7733-02-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:18165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10469300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16792750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23264166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23271682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23282999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23356505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23689708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23720981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566016") AnnotationAssertion( "VSDB:1860") AnnotationAssertion( "Wikipedia:Zinc_Sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ZnSO4") AnnotationAssertion(Annotation( "ChemIDplus") "zinc sulfate (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "zinc sulfate anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "zinc sulphate") AnnotationAssertion(Annotation( "IUPAC") "zinc(2+) sulfate") AnnotationAssertion(Annotation( "IUPAC") "zinc(II) sulfate") AnnotationAssertion( "CHEBI:35176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-oxo monocarboxylic acid anion) AnnotationAssertion( "An oxo monocarboxylic acid anion in which the oxo group is located at the 2-position.") AnnotationAssertion( "-1") AnnotationAssertion( "C2O3R") AnnotationAssertion( "72.020") AnnotationAssertion( "71.98474") AnnotationAssertion( "[O-]C(=O)C([*])=O") AnnotationAssertion( "CHEBI:70795") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:2-Oxo-carboxylates") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10850983") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-oxo monocarboxylate") AnnotationAssertion(Annotation( "ChEBI") "2-oxo monocarboxylic acid anions") AnnotationAssertion(Annotation( "UniProt") "a 2-oxocarboxylate") AnnotationAssertion( "CHEBI:35179") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxo monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpene) AnnotationAssertion( "A hydrocarbon of biological origin having carbon skeleton formally derived from isoprene [CH2=C(CH3)CH=CH2].") AnnotationAssertion(Annotation( "IUPAC") "terpene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "terpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Terpen") AnnotationAssertion(Annotation( "IUPAC") "terpenes") AnnotationAssertion(Annotation( "IUPAC") "terpeno") AnnotationAssertion(Annotation( "IUPAC") "terpenos") AnnotationAssertion( "CHEBI:35186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpene") SubClassOf( ) SubClassOf( ) # Class: (monoterpene) AnnotationAssertion( "A C10 terpene.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monoterpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Monoterpen") AnnotationAssertion(Annotation( "IUPAC") "monoterpenes") AnnotationAssertion(Annotation( "IUPAC") "monoterpeno") AnnotationAssertion(Annotation( "IUPAC") "monoterpenos") AnnotationAssertion( "CHEBI:35187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoterpene") SubClassOf( ) # Class: (sesquiterpene) AnnotationAssertion( "A C15 terpene.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sesquiterpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Sesquiterpen") AnnotationAssertion(Annotation( "IUPAC") "sesquiterpenes") AnnotationAssertion(Annotation( "IUPAC") "sesquiterpeno") AnnotationAssertion(Annotation( "IUPAC") "sesquiterpenos") AnnotationAssertion( "CHEBI:35189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sesquiterpene") SubClassOf( ) # Class: (diterpene) AnnotationAssertion( "A C20 terpene.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diterpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Diterpen") AnnotationAssertion(Annotation( "IUPAC") "diterpenes") AnnotationAssertion(Annotation( "IUPAC") "diterpeno") AnnotationAssertion(Annotation( "IUPAC") "diterpenos") AnnotationAssertion( "CHEBI:35190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diterpene") SubClassOf( ) # Class: (triterpene) AnnotationAssertion( "A C30 terpene.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triterpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Triterpen") AnnotationAssertion(Annotation( "IUPAC") "triterpenes") AnnotationAssertion(Annotation( "IUPAC") "triterpeno") AnnotationAssertion(Annotation( "IUPAC") "triterpenos") AnnotationAssertion( "CHEBI:35191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triterpene") SubClassOf( ) # Class: (tetraterpene) AnnotationAssertion( "A C40 terpene.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetraterpenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "tetraterpenes") AnnotationAssertion(Annotation( "IUPAC") "tetraterpeno") AnnotationAssertion(Annotation( "IUPAC") "tetraterpenos") AnnotationAssertion( "CHEBI:35193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetraterpene") SubClassOf( ) # Class: (surfactant) AnnotationAssertion( "A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "surfactant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "surface active agent") AnnotationAssertion(Annotation( "ChEBI") "surfactants") AnnotationAssertion( "CHEBI:35195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "surfactant") SubClassOf( ) # Class: (nitrogen oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen oxides") AnnotationAssertion(Annotation( "ChEBI") "oxides of nitrogen") AnnotationAssertion( "CHEBI:35196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen oxide") SubClassOf( ) SubClassOf( ) # Class: (tracer) AnnotationAssertion( "A role played by a foreign substance mixed with or attached to a given substance to enable the distribution or location of the latter to be determined subsequently.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tracer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tracer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (physical tracer) AnnotationAssertion( "A physical tracer is one that is attached by physical means to the object being traced.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "physical tracer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "physical tracer") SubClassOf( ) # Class: (label) AnnotationAssertion( "A role played by a part of a molecular entity distinguishable by the observer but not by the system and used to identify a tracer.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "label") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "label") SubClassOf( ) # Class: (cyclodepsipeptide) AnnotationAssertion( "A depsipeptide in which the amino and hydroxy carboxylic acid residues are connected in a ring.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclodepsipeptides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Cyclodepsipeptid") AnnotationAssertion(Annotation( "ChEBI") "Zyklodepsipeptid") AnnotationAssertion( "CHEBI:35213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclodepsipeptide") SubClassOf( ) SubClassOf( ) # Class: (alkaline earth coordination entity) AnnotationAssertion(Annotation( "ChEBI") "alkaline earth coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth coordination entities") AnnotationAssertion( "CHEBI:35217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth coordination entity") SubClassOf( ) SubClassOf( ) # Class: (anthocyanin cation) AnnotationAssertion( "Any flavonoid that is a glycoside derivative of an anthocyanidin cation.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthocyanins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthocyanin cations") AnnotationAssertion( "CHEBI:35218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanin cation") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (plant growth retardant) AnnotationAssertion( "CHEBI:26154") AnnotationAssertion( "CHEBI:26156") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "plant growth inhibitor") AnnotationAssertion(Annotation( "ChEBI") "plant growth inhibitors") AnnotationAssertion(Annotation( "ChEBI") "plant growth retardants") AnnotationAssertion( "CHEBI:35219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plant growth retardant") SubClassOf( ) # Class: (antimetabolite) AnnotationAssertion( "A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization.") AnnotationAssertion( "Wikipedia:Antimetabolite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "antimetabolite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimetabolites") AnnotationAssertion( "CHEBI:35221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimetabolite") SubClassOf( ) # Class: (inhibitor) AnnotationAssertion( "A substance that diminishes the rate of a chemical reaction.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inhibidor") AnnotationAssertion(Annotation( "ChEBI") "inhibiteur") AnnotationAssertion(Annotation( "ChEBI") "inhibitors") AnnotationAssertion( "CHEBI:35222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inhibitor") SubClassOf( ) # Class: (catalyst) AnnotationAssertion( "A substance that increases the rate of a reaction without modifying the overall standard Gibbs energy change in the reaction.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "catalyst") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Katalysator") AnnotationAssertion(Annotation( "ChEBI") "catalizador") AnnotationAssertion(Annotation( "ChEBI") "catalyseur") AnnotationAssertion( "CHEBI:35223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catalyst") SubClassOf( ) # Class: (buffer) AnnotationAssertion( "Any substance or mixture of substances that, in solution (typically aqueous), resists change in pH upon addition of small amounts of acid or base.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "buffer compound") AnnotationAssertion(Annotation( "ChEBI") "buffer compounds") AnnotationAssertion( "CHEBI:35225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buffer") SubClassOf( ) # Class: (fossil fuel) AnnotationAssertion( "A fuel such as coal, oil and natural gas which has formed over many years through the decomposition of deposited vegetation which was under extreme pressure of an overburden of earth.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fossil fuel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fossil fuel") SubClassOf( ) # Class: (L-cysteine zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "XUJNEKJLAYXESH-REOHCLBHSA-N") AnnotationAssertion( "121.15922") AnnotationAssertion( "121.01975") AnnotationAssertion( "[NH3+][C@@H](CS)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49993") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-ammonio-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "IUPAC") "L-cysteine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-ammonio-3-mercaptopropanoate") AnnotationAssertion(Annotation( "UniProt") "L-cysteine") AnnotationAssertion( "CHEBI:35235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cysteine zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "XUJNEKJLAYXESH-UWTATZPHSA-N") AnnotationAssertion( "121.15922") AnnotationAssertion( "121.01975") AnnotationAssertion( "[NH3+][C@H](CS)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2352354") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-ammonio-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "IUPAC") "D-cysteine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-3-mercaptopropanoate") AnnotationAssertion(Annotation( "UniProt") "D-cysteine") AnnotationAssertion( "CHEBI:35236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cysteine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteine zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2S") AnnotationAssertion( "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)") AnnotationAssertion( "XUJNEKJLAYXESH-UHFFFAOYSA-N") AnnotationAssertion( "121.15922") AnnotationAssertion( "121.01975") AnnotationAssertion( "[NH3+]C(CS)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49992") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ammonio-3-sulfanylpropanoate") AnnotationAssertion(Annotation( "IUPAC") "cysteine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)H3N-CH(CH2SH)-COO(-)") AnnotationAssertion(Annotation( "ChEBI") "2-ammonio-3-mercaptopropanoate") AnnotationAssertion( "CHEBI:35237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino acid zwitterion) AnnotationAssertion( "The zwitterionic form of an amino acid having a negatively charged carboxyl group and a positively charged amino group.") AnnotationAssertion(Annotation( "ChEBI") "amino acid zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino acid zwitterion") SubClassOf( ) # Class: (serine zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of serine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)") AnnotationAssertion( "MTCFGRXMJLQNBG-UHFFFAOYSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "[NH3+]C(CO)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3935647") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2060272") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ammonio-3-hydroxypropanoate") AnnotationAssertion(Annotation( "IUPAC") "serine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-serine zwitterion) AnnotationAssertion( "A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO3") AnnotationAssertion( "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1") AnnotationAssertion( "MTCFGRXMJLQNBG-UWTATZPHSA-N") AnnotationAssertion( "105.09262") AnnotationAssertion( "105.04259") AnnotationAssertion( "[NH3+][C@H](CO)C([O-])=O") AnnotationAssertion( "MetaCyc:D-SERINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-ammonio-3-hydroxypropanoate") AnnotationAssertion(Annotation( "IUPAC") "D-serine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-serine") AnnotationAssertion( "CHEBI:35247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-serine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroform) AnnotationAssertion( "A one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines.") AnnotationAssertion( "0") AnnotationAssertion( "CHCl3") AnnotationAssertion( "InChI=1S/CHCl3/c2-1(3)4/h1H") AnnotationAssertion( "HEDRZPFGACZZDS-UHFFFAOYSA-N") AnnotationAssertion( "119.37674") AnnotationAssertion( "117.91438") AnnotationAssertion( "[H]C(Cl)(Cl)Cl") AnnotationAssertion( "CHEBI:23143") AnnotationAssertion( "CHEBI:34628") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1731042") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-66-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-66-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-66-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4363") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1837") AnnotationAssertion( "HMDB:HMDB0029596") AnnotationAssertion( "KEGG:C13827") AnnotationAssertion( "LINCS:LSM-37229") AnnotationAssertion( "MetaCyc:CPD-843") AnnotationAssertion( "PDBeChem:MCH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10379014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15583552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20051454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21850127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23093177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8476536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8625290") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1731042") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0595") AnnotationAssertion( "Wikipedia:Chloroform") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroform") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloroform") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1,1-trichloromethane") AnnotationAssertion(Annotation( "IUPAC") "CHCl3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Trichlormethan") AnnotationAssertion(Annotation( "ChemIDplus") "chloroforme") AnnotationAssertion(Annotation( "ChEBI") "chloroformium pro narcosi") AnnotationAssertion(Annotation( "ChEBI") "trichloromethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trichloromethane") AnnotationAssertion( "CHEBI:35255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroform") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzofurans) AnnotationAssertion( "CHEBI:22721") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35259") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzofurans") SubClassOf( ) SubClassOf( ) # Class: (quaternary ammonium ion) AnnotationAssertion( "A derivative of ammonium, NH4(+), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups.") AnnotationAssertion( "+1") AnnotationAssertion( "NR4") AnnotationAssertion( "14.00670") AnnotationAssertion( "14.00307") AnnotationAssertion( "[*][N+]([*])([*])[*]") AnnotationAssertion( "CHEBI:26470") AnnotationAssertion( "CHEBI:8693") AnnotationAssertion( "KEGG:C06703") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quaternary ammonium ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quaternary amine") AnnotationAssertion(Annotation( "UniProt") "a quaternary ammonium") AnnotationAssertion(Annotation( "ChEBI") "quaternary ammonium ions") AnnotationAssertion( "CHEBI:35267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quaternary ammonium ion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quaternary ammonium salt) AnnotationAssertion( "Derivatives of ammonium compounds, (NH4(+))Y(-), in which all four of the hydrogens bonded to nitrogen have been replaced with univalent (usually organyl) groups.") AnnotationAssertion( "CHEBI:26468") AnnotationAssertion( "CHEBI:35268") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quaternary ammonium compounds") AnnotationAssertion(Annotation( "ChEBI") "quaternary ammonium salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quaternary ammonium compound") AnnotationAssertion(Annotation( "ChEBI") "quaternary ammonium salts") AnnotationAssertion( "CHEBI:35273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quaternary ammonium salt") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium ion derivative) AnnotationAssertion( "A derivative of ammonium, NH4(+), in which one (or more) of the hydrogens bonded to the nitrogen have been replaced with univalent organyl groups. The substituting carbon of the organyl group must not itself be directly attached to a heteroatom (thereby excluding protonated amides, hemiaminals, etc).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ammonium ion derivatives") AnnotationAssertion(Annotation( "ChEBI") "azanium ion derivative") AnnotationAssertion(Annotation( "ChEBI") "azanium ion derivatives") AnnotationAssertion( "CHEBI:35274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium ion derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-glycosyl compound) AnnotationAssertion( "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and a S atom bound to a carbon atom, thus creating a C-S bond.") AnnotationAssertion( "CHEBI:22048") AnnotationAssertion( "CHEBI:33577") AnnotationAssertion(Annotation( "ChEBI") "S-glycosyl compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S-glycoside") AnnotationAssertion(Annotation( "ChEBI") "S-glycosides") AnnotationAssertion(Annotation( "ChEBI") "S-glycosyl compounds") AnnotationAssertion(Annotation( "JCBN") "thioglycoside") AnnotationAssertion(Annotation( "JCBN") "thioglycosides") AnnotationAssertion( "CHEBI:35275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-glycosyl compound") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ammonium compound) AnnotationAssertion( "Compounds (NH4(+))Y(-) and derivatives, in which one or more of the hydrogens bonded to nitrogen have been replaced with univalent groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azanium compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ammonium compounds") AnnotationAssertion(Annotation( "IUPAC") "ammonium compounds") AnnotationAssertion( "CHEBI:35276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (onium betaine) AnnotationAssertion( "Neutral molecules having charge-separated forms with an onium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "betaines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "onium betaines") AnnotationAssertion( "CHEBI:35281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "onium betaine") SubClassOf( ) # Class: (sulfonium betaine) AnnotationAssertion( "Neutral molecules having charge-separated forms with an sulfonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfonium betaines") AnnotationAssertion( "CHEBI:35282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonium betaine") SubClassOf( ) SubClassOf( ) # Class: (ammonium betaine) AnnotationAssertion( "Any neutral molecule having charge-separated forms with a quaternary ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ammonium betaines") AnnotationAssertion( "CHEBI:35284") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium betaine") SubClassOf( ) SubClassOf( ) # Class: (iminium betaine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iminium betaines") AnnotationAssertion( "CHEBI:35285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iminium betaine") SubClassOf( ) SubClassOf( ) # Class: (iminium ion) AnnotationAssertion( "Cations of structure R2C=N(+)R2.") AnnotationAssertion(Annotation( "ChEBI") "iminium ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iminium cations") AnnotationAssertion(Annotation( "ChEBI") "iminium ions") AnnotationAssertion( "CHEBI:35286") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iminium ion") SubClassOf( ) # Class: (acylcholine) AnnotationAssertion( "A choline ester formed from choline and a carboxylic acid.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H13NO2R") AnnotationAssertion( "131.17290") AnnotationAssertion( "131.09463") AnnotationAssertion( "C[N+](C)(C)CCOC([*])=O") AnnotationAssertion( "CHEBI:13245") AnnotationAssertion( "CHEBI:22227") AnnotationAssertion( "CHEBI:2463") AnnotationAssertion( "KEGG:C01777") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acylcholines") AnnotationAssertion(Annotation( "UniProt") "an acylcholine") AnnotationAssertion( "CHEBI:35287") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acylcholine") SubClassOf( ) # Class: (all-trans-retinoate) AnnotationAssertion( "A retinoate that is the conjugate base of all-trans-retinoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H27O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+") AnnotationAssertion( "SHGAZHPCJJPHSC-YCNIQYBTSA-M") AnnotationAssertion( "299.42718") AnnotationAssertion( "299.20165") AnnotationAssertion( "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O") AnnotationAssertion( "CHEBI:26535") AnnotationAssertion( "MetaCyc:RETINOATE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "all-trans-Retinoate") AnnotationAssertion(Annotation( "UniProt") "all-trans-retinoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Retinoate") AnnotationAssertion( "CHEBI:35291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "all-trans-retinoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fused compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fused compounds") AnnotationAssertion(Annotation( "ChEBI") "fused polycyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "fused-ring polycyclic compound") AnnotationAssertion(Annotation( "ChEBI") "fused-ring polycyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "polycyclic fused-ring compounds") AnnotationAssertion( "CHEBI:35293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fused compound") SubClassOf( ) # Class: (carbopolycyclic compound) AnnotationAssertion( "A polyclic compound in which all of the ring members are carbon atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbopolycyclic compounds") AnnotationAssertion( "CHEBI:35294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbopolycyclic compound") SubClassOf( ) SubClassOf( ) # Class: (homopolycyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "homopolycyclic compounds") AnnotationAssertion( "CHEBI:35295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homopolycyclic compound") SubClassOf( ) SubClassOf( ) # Class: (ortho-fused polycyclic arene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused polycyclic arenes") AnnotationAssertion( "CHEBI:35296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused polycyclic arene") SubClassOf( ) SubClassOf( ) # Class: (acene) AnnotationAssertion( "A polycyclic aromatic hydrocarbon consisting of fused benzene rings in a rectilinear arrangement.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8.(C4H2)n") AnnotationAssertion( "Wikipedia:Acene") AnnotationAssertion(Annotation( "IUPAC") "acene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Acen") AnnotationAssertion(Annotation( "ChEBI") "Azen") AnnotationAssertion(Annotation( "ChEBI") "polyacenes") AnnotationAssertion( "CHEBI:35297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acene") SubClassOf( ) SubClassOf( ) # Class: (ortho- and peri-fused polycyclic arene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho- and peri-fused polycyclic arenes") AnnotationAssertion( "CHEBI:35300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho- and peri-fused polycyclic arene") SubClassOf( ) SubClassOf( ) # Class: (carotenone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carotenones") AnnotationAssertion(Annotation( "ChEBI") "ketocarotenoids") AnnotationAssertion(Annotation( "ChEBI") "oxocarotenoids") AnnotationAssertion( "CHEBI:35310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotenone") SubClassOf( ) # Class: (pentoside) AnnotationAssertion(Annotation( "ChEBI") "pentoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentosides") AnnotationAssertion( "CHEBI:35312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentoside") SubClassOf( ) # Class: (hexoside) AnnotationAssertion(Annotation( "ChEBI") "hexoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexosides") AnnotationAssertion( "CHEBI:35313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexoside") SubClassOf( ) # Class: (glycosiduronic acid) AnnotationAssertion(Annotation( "ChEBI") "glycosiduronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosiduronic acids") AnnotationAssertion( "CHEBI:35314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosiduronic acid") SubClassOf( ) # Class: (deoxy hexoside) AnnotationAssertion(Annotation( "ChEBI") "deoxy hexoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "deoxy hexosides") AnnotationAssertion( "CHEBI:35315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deoxy hexoside") SubClassOf( ) # Class: (cephaeline) AnnotationAssertion( "A pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C28H38N2O4") AnnotationAssertion( "InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1") AnnotationAssertion( "DTGZHCFJNDAHEN-OZEXIGSWSA-N") AnnotationAssertion( "466.61240") AnnotationAssertion( "466.28316") AnnotationAssertion( "[H][C@]1(C[C@@]2([H])NCCc3cc(O)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:100615") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:483-17-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:483-17-0") AnnotationAssertion( "KEGG:C09390") AnnotationAssertion( "KNApSAcK:C00001835") AnnotationAssertion( "LINCS:LSM-3808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11411558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11913711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11996324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12880315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13437707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18327911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20061395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20495341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21228475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2715231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6716976") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:100615") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7',10,11-trimethoxyemetan-6'-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cephaeline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cephaelin") AnnotationAssertion( "CHEBI:3533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephaeline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (central nervous system stimulant) AnnotationAssertion( "Any drug that enhances the activity of the central nervous system.") AnnotationAssertion( "Wikipedia:Central_nervous_system_stimulants") AnnotationAssertion(Annotation( "ChEBI") "central nervous system stimulant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CNS stimulant") AnnotationAssertion(Annotation( "ChEBI") "analeptic") AnnotationAssertion(Annotation( "ChEBI") "analeptic agent") AnnotationAssertion(Annotation( "ChEBI") "analeptic drug") AnnotationAssertion(Annotation( "ChEBI") "analeptics") AnnotationAssertion(Annotation( "ChEBI") "central stimulant") AnnotationAssertion( "CHEBI:35337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "central nervous system stimulant") SubClassOf( ) # Class: (amphetamines) AnnotationAssertion( "Amines that constitute a class of central nervous system stimulants based on the structure of the parent amphetamine 1-phenylpropan-2-amine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amphetamine drug") AnnotationAssertion( "CHEBI:35338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amphetamines") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephalexin) AnnotationAssertion( "A semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17N3O4S") AnnotationAssertion( "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1") AnnotationAssertion( "ZAIPMKNFIOOWCQ-UEKVPHQBSA-N") AnnotationAssertion( "347.38900") AnnotationAssertion( "347.09398") AnnotationAssertion( "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:965503") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15686-71-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15686-71-2") AnnotationAssertion( "DrugBank:DB00567") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:571") AnnotationAssertion( "HMDB:HMDB0014707") AnnotationAssertion( "KEGG:C06895") AnnotationAssertion( "KEGG:D00263") AnnotationAssertion( "LINCS:LSM-5957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10930630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22559990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23061564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23457080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23545436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23688276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23811740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24268227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24548092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:US3275626") AnnotationAssertion( "Patent:US3507861") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4238892") AnnotationAssertion( "VSDB:1791") AnnotationAssertion( "Wikipedia:Cefalexin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CEX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefalexin") AnnotationAssertion(Annotation( "ChemIDplus") "Celexin") AnnotationAssertion(Annotation( "ChemIDplus") "Cepastar") AnnotationAssertion(Annotation( "ChemIDplus") "Cepexin") AnnotationAssertion(Annotation( "ChemIDplus") "Cephacillin") AnnotationAssertion(Annotation( "ChemIDplus") "Ceporexin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefalexina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefalexine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefalexinum") AnnotationAssertion( "CHEBI:3534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephalexin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid) AnnotationAssertion( "Any of naturally occurring compounds and synthetic analogues, based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Natural steroids are derived biogenetically from squalene which is a triterpene.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31R") AnnotationAssertion( "259.450") AnnotationAssertion( "259.24258") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCCC4)C") AnnotationAssertion( "CHEBI:13687") AnnotationAssertion( "CHEBI:26768") AnnotationAssertion( "CHEBI:9263") AnnotationAssertion( "KEGG:C00377") AnnotationAssertion( "MetaCyc:Steroids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Steroid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a steroid") AnnotationAssertion( "CHEBI:35341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid") SubClassOf( ) SubClassOf( ) # Class: (17alpha-hydroxy steroid) AnnotationAssertion( "The alpha-stereoisomer of 17-hydroxy steroid.") AnnotationAssertion( "CHEBI:13585") AnnotationAssertion( "CHEBI:19174") AnnotationAssertion( "CHEBI:782") AnnotationAssertion( "KEGG:C03336") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17-alpha-Hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "17alpha-hydroxy steroids") AnnotationAssertion( "CHEBI:35342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17alpha-hydroxy steroid") SubClassOf( ) # Class: (17beta-hydroxy steroid) AnnotationAssertion( "A 17-hydroxy steroid in which the hydroxy group at position 17 has a beta-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H29OR") AnnotationAssertion( "261.423") AnnotationAssertion( "261.22184") AnnotationAssertion( "CC12CCC3C(CCC4CCCCC34[*])C1CC[C@@H]2O") AnnotationAssertion( "CHEBI:19176") AnnotationAssertion( "CHEBI:794") AnnotationAssertion( "KEGG:C03051") AnnotationAssertion( "MetaCyc:17-beta-Hydroxysteroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "17beta-hydroxy steroids") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17beta-hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "17beta-hydroxysteroids") AnnotationAssertion(Annotation( "UniProt") "a 17beta-hydroxy steroid") AnnotationAssertion( "CHEBI:35343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17beta-hydroxy steroid") SubClassOf( ) # Class: (21-hydroxy steroid) AnnotationAssertion( "CHEBI:1300") AnnotationAssertion( "CHEBI:13596") AnnotationAssertion( "CHEBI:19803") AnnotationAssertion( "KEGG:C02506") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "21-Hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "21-hydroxy steroids") AnnotationAssertion(Annotation( "ChEBI") "21-hydroxysteroids") AnnotationAssertion( "CHEBI:35344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "21-hydroxy steroid") SubClassOf( ) # Class: (11beta-hydroxy steroid) AnnotationAssertion( "Any 11-hydroxy steroid in which the hydroxy group at position 11 has beta- configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12(CCCCC1CCC3C2[C@H](CC4(C3CCC4*)C)O)C") AnnotationAssertion( "CHEBI:13774") AnnotationAssertion( "CHEBI:19134") AnnotationAssertion( "CHEBI:738") AnnotationAssertion( "KEGG:C01058") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11beta-Hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxy steroids") AnnotationAssertion(Annotation( "ChEBI") "11beta-hydroxysteroids") AnnotationAssertion(Annotation( "UniProt") "an 11beta-hydroxysteroid") AnnotationAssertion( "CHEBI:35346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "11beta-hydroxy steroid") SubClassOf( ) # Class: (3beta-sterol) AnnotationAssertion( "A sterol in which the hydroxy group at position 3 has beta- configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4)O)C") AnnotationAssertion( "CHEBI:13609") AnnotationAssertion( "CHEBI:1725") AnnotationAssertion( "CHEBI:1726") AnnotationAssertion( "CHEBI:20248") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxysteroids") AnnotationAssertion(Annotation( "ChEBI") "3beta-sterols") AnnotationAssertion( "CHEBI:35348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3beta-sterol") SubClassOf( ) SubClassOf( ) # Class: (hydroxy steroid) AnnotationAssertion( "CHEBI:24748") AnnotationAssertion( "CHEBI:5814") AnnotationAssertion( "KEGG:C02159") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "hydroxy steroids") AnnotationAssertion(Annotation( "ChEBI") "hydroxysteroids") AnnotationAssertion( "CHEBI:35350") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy steroid") SubClassOf( ) SubClassOf( ) # Class: (organonitrogen compound) AnnotationAssertion( "Any heteroorganic entity containing at least one carbon-nitrogen bond.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "organonitrogen compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organonitrogens") AnnotationAssertion( "CHEBI:35352") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organonitrogen compound") SubClassOf( ) SubClassOf( ) # Class: (dicarboximide) AnnotationAssertion( "An imide in which the two acyl substituents on nitrogen are carboacyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C2NO2R3") AnnotationAssertion( "70.027") AnnotationAssertion( "69.99290") AnnotationAssertion( "[*]N(C([*])=O)C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboximides") AnnotationAssertion( "CHEBI:35356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboximide") SubClassOf( ) # Class: (sulfonamide) AnnotationAssertion( "An amide of a sulfonic acid RS(=O)2NR'2.") AnnotationAssertion( "0") AnnotationAssertion( "NO2SR3") AnnotationAssertion( "78.07100") AnnotationAssertion( "77.96497") AnnotationAssertion( "[*]S(=O)(=O)N([*])[*]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11498380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2434548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26811268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26832216") AnnotationAssertion( "Wikipedia:Sulfonamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfonamides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfonamides") AnnotationAssertion( "CHEBI:35358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (carboxamidine) AnnotationAssertion( "Compounds having the structure RC(=NR)NR2. The term is used as a suffix in systematic nomenclature to denote the -C(=NH)NH2 group including its carbon atom.") AnnotationAssertion( "KEGG:C06060") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxamidines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amidines") AnnotationAssertion(Annotation( "ChEBI") "carboxamidines") AnnotationAssertion( "CHEBI:35359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxamidine") SubClassOf( ) SubClassOf( ) # Class: (hydrazide) AnnotationAssertion( "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing -OH by -NRNR2 (R groups are commonly H). (IUPAC).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrazides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrazides") AnnotationAssertion( "CHEBI:35362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrazide") SubClassOf( ) # Class: (carbohydrazide) AnnotationAssertion( "A hydrazide consisting of hydrazine carrying one or more carboacyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "CN2OR4") AnnotationAssertion( "56.024") AnnotationAssertion( "56.00106") AnnotationAssertion( "N(C(*)=O)(N(*)*)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbohydrazides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrazides") AnnotationAssertion( "CHEBI:35363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrazide") SubClassOf( ) SubClassOf( ) # Class: (fatty acid) AnnotationAssertion( "Any aliphatic monocarboxylic acid derived from or contained in esterified form in an animal or vegetable fat, oil or wax. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated. By extension, the term is sometimes used to embrace all acyclic aliphatic carboxylic acids.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") AnnotationAssertion( "45.01740") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion( "CHEBI:13633") AnnotationAssertion( "CHEBI:24024") AnnotationAssertion( "CHEBI:4984") AnnotationAssertion( "KEGG:C00162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14287444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14300208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14328676") AnnotationAssertion( "Wikipedia:Fatty_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fatty acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fatty acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Fettsaeure") AnnotationAssertion(Annotation( "ChEBI") "Fettsaeuren") AnnotationAssertion(Annotation( "ChEBI") "acide gras") AnnotationAssertion(Annotation( "ChemIDplus") "acides gras") AnnotationAssertion(Annotation( "ChEBI") "acido graso") AnnotationAssertion(Annotation( "ChEBI") "acidos grasos") AnnotationAssertion(Annotation( "ChEBI") "fatty acids") AnnotationAssertion( "CHEBI:35366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentasaccharide) AnnotationAssertion( "An oligomer comprising five monomeric monosaccharide units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentasaccharides") AnnotationAssertion( "CHEBI:35369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentasaccharide") SubClassOf( ) # Class: (glycosylfructose) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosylfructoses") AnnotationAssertion( "CHEBI:35378") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosylfructose") SubClassOf( ) # Class: (monosaccharide) AnnotationAssertion( "Parent monosaccharides are polyhydroxy aldehydes H[CH(OH)]nC(=O)H or polyhydroxy ketones H-[CHOH]n-C(=O)[CHOH]m-H with three or more carbon atoms. The generic term 'monosaccharide' (as opposed to oligosaccharide or polysaccharide) denotes a single unit, without glycosidic connection to other such units. It includes aldoses, dialdoses, aldoketoses, ketoses and diketoses, as well as deoxy sugars, provided that the parent compound has a (potential) carbonyl group.") AnnotationAssertion( "CHEBI:25407") AnnotationAssertion( "CHEBI:6984") AnnotationAssertion( "KEGG:C06698") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monosaccharide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monosaccharides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Monosaccharid") AnnotationAssertion(Annotation( "ChEBI") "Monosacharid") AnnotationAssertion(Annotation( "ChEBI") "monosacarido") AnnotationAssertion(Annotation( "IUPAC") "monosacaridos") AnnotationAssertion( "CHEBI:35381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monosaccharide") SubClassOf( ) # Class: (aspartate(1-)) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of aspartic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H6NO4") AnnotationAssertion( "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1") AnnotationAssertion( "CKLJMWTZIZZHCS-UHFFFAOYSA-M") AnnotationAssertion( "132.09478") AnnotationAssertion( "132.03023") AnnotationAssertion( "[NH3+]C(CC([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:22659") AnnotationAssertion( "CHEBI:29992") AnnotationAssertion(Annotation( "JCBN") "aspartate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen aspartate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammoniobutanedioate") AnnotationAssertion(Annotation( "ChEBI") "2-ammoniosuccinate") AnnotationAssertion(Annotation( "JCBN") "aspartic acid monoanion") AnnotationAssertion( "CHEBI:35391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aspartate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrate(1-)) AnnotationAssertion( "A 3-carboxy-2,3-dihydroxypropanoate that is the conjugate base of tartaric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O6") AnnotationAssertion( "149.07890") AnnotationAssertion( "149.00861") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(2R,3R)-3-carboxy-2,3-dihydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tartrate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-JCYAYHJZSA-M") AnnotationAssertion( "149.07890") AnnotationAssertion( "149.00916") AnnotationAssertion( "O[C@H]([C@@H](O)C([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-3-carboxy-2,3-dihydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tartrate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tartrate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1") AnnotationAssertion( "FEWJPZIEWOKRBE-LWMBPPNESA-M") AnnotationAssertion( "149.07890") AnnotationAssertion( "149.00916") AnnotationAssertion( "O[C@@H]([C@H](O)C([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3905888") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326915") AnnotationAssertion( "MetaCyc:D-TARTRATE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-3-carboxy-2,3-dihydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tartrate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephalotaxine) AnnotationAssertion( "A benzazepine alkaloid isolated from Cephalotaxus harringtonia.") AnnotationAssertion( "0") AnnotationAssertion( "C18H21NO4") AnnotationAssertion( "InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+/m1/s1") AnnotationAssertion( "YMNCVRSYJBNGLD-KURKYZTESA-N") AnnotationAssertion( "315.36368") AnnotationAssertion( "315.14706") AnnotationAssertion( "[H][C@@]12[C@H](O)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:628324") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24316-19-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:24316-19-6") AnnotationAssertion( "KEGG:C10580") AnnotationAssertion( "KNApSAcK:C00002324") AnnotationAssertion( "KNApSAcK:C00027319") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:628324") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cephalotaxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cephalotaxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Cephalotaxine") AnnotationAssertion(Annotation( "IUPAC") "(1S,3aR,14bS)-2-methoxy-1,5,6,8,9,14b-hexahydro-4H-cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol") AnnotationAssertion( "CHEBI:3540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephalotaxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (chromium coordination entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "chromium coordination entities") AnnotationAssertion( "CHEBI:35403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium coordination entity") SubClassOf( ) SubClassOf( ) # Class: (oxoanion) AnnotationAssertion( "An oxoanion is an anion derived from an oxoacid by loss of hydron(s) bound to oxygen.") AnnotationAssertion( "CHEBI:33274") AnnotationAssertion( "CHEBI:33436") AnnotationAssertion(Annotation( "ChEBI") "oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxoacid anions") AnnotationAssertion(Annotation( "ChEBI") "oxoanions") AnnotationAssertion( "CHEBI:35406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxoanion") SubClassOf( ) SubClassOf( ) # Class: (chromium halide) AnnotationAssertion(Annotation( "ChEBI") "chromium halide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium halides") AnnotationAssertion( "CHEBI:35407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium halide") SubClassOf( ) # Class: (primary diamine) AnnotationAssertion( "A primary diamine is a compound derived from a hydrocarbon by replacing two hydrogen atoms by amino groups.") AnnotationAssertion( "0") AnnotationAssertion( "H4N2R") AnnotationAssertion( "32.045") AnnotationAssertion( "32.03745") AnnotationAssertion( "N[*]N") AnnotationAssertion( "CHEBI:26264") AnnotationAssertion( "CHEBI:8408") AnnotationAssertion( "KEGG:C02311") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Primary diamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "primary diamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "primary diamines") AnnotationAssertion( "CHEBI:35410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary diamine") SubClassOf( ) # Class: (alkane-alpha,omega-diamine) AnnotationAssertion( "A primary diamine that is ethane or a higher alkane in which a hydrogen of each of the terminal methyl groups has been replaced by an amino group. H2NCH2(CH2)nCH2NH2, where n = 0, 1, 2, etc.") AnnotationAssertion( "0") AnnotationAssertion( "(CH2)n.C2H8N2") AnnotationAssertion( "H4N2(CH2)n") AnnotationAssertion( "CHEBI:10204") AnnotationAssertion( "CHEBI:13775") AnnotationAssertion( "CHEBI:13808") AnnotationAssertion( "CHEBI:22316") AnnotationAssertion( "CHEBI:2577") AnnotationAssertion( "KEGG:C02896") AnnotationAssertion( "KEGG:C03687") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkane-alpha,omega-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkane-alpha,omega-diamines") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha,omega-Diamine") AnnotationAssertion( "CHEBI:35411") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkane-alpha,omega-diamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino-acid residue cation) AnnotationAssertion( "Any alpha-amino-acid residue that is positively charged.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residue cations") AnnotationAssertion( "CHEBI:35415") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid residue cation") SubClassOf( ) # Class: (alpha-amino-acid residue anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-acid residue anions") AnnotationAssertion( "CHEBI:35416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid residue anion") SubClassOf( ) # Class: (ortho-fused bicyclic arene) AnnotationAssertion(Annotation( "ChEBI") "ortho-fused bicyclic arene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused bicyclic arenes") AnnotationAssertion( "CHEBI:35426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused bicyclic arene") SubClassOf( ) SubClassOf( ) # Class: (ortho-fused polycyclic hydrocarbon) AnnotationAssertion(Annotation( "ChEBI") "ortho-fused polycyclic hydrocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused polycyclic hydrocarbons") AnnotationAssertion( "CHEBI:35427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused polycyclic hydrocarbon") SubClassOf( ) # Class: (ortho-fused bicyclic hydrocarbon) AnnotationAssertion(Annotation( "ChEBI") "ortho-fused bicyclic hydrocarbon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused bicyclic hydrocarbons") AnnotationAssertion( "CHEBI:35428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused bicyclic hydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (D-glucoside) AnnotationAssertion( "Any glucoside in which the glycoside group is derived from D-glucose.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11O6R") AnnotationAssertion( "179.148") AnnotationAssertion( "179.05556") AnnotationAssertion( "[C@@H]1(OC([C@H](O)[C@H]([C@@H]1O)O)O*)CO") AnnotationAssertion( "CHEBI:21009") AnnotationAssertion( "CHEBI:4173") AnnotationAssertion( "KEGG:C01798") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-glucosides") AnnotationAssertion(Annotation( "UniProt") "a D-glucoside") AnnotationAssertion( "CHEBI:35436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glucoside") SubClassOf( ) # Class: (antiinfective agent) AnnotationAssertion( "A substance used in the prophylaxis or therapy of infectious diseases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-infective agents") AnnotationAssertion(Annotation( "ChEBI") "anti-infective drugs") AnnotationAssertion(Annotation( "ChEBI") "antiinfective agents") AnnotationAssertion(Annotation( "ChEBI") "antiinfective drug") AnnotationAssertion( "CHEBI:35441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiinfective agent") SubClassOf( ) # Class: (antiparasitic agent) AnnotationAssertion( "A substance used to treat or prevent parasitic infections.") AnnotationAssertion( "Wikipedia:Antiparasitic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiparasitic drugs") AnnotationAssertion(Annotation( "ChEBI") "antiparasitics") AnnotationAssertion(Annotation( "ChEBI") "parasiticides") AnnotationAssertion( "CHEBI:35442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiparasitic agent") SubClassOf( ) # Class: (anthelminthic drug) AnnotationAssertion( "Substance intended to kill parasitic worms (helminths).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthelminthic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthelminthics") AnnotationAssertion(Annotation( "IUPAC") "anthelmintic") AnnotationAssertion(Annotation( "ChEBI") "anthelmintics") AnnotationAssertion(Annotation( "ChEBI") "antihelminth") AnnotationAssertion(Annotation( "ChEBI") "antihelmintico") AnnotationAssertion(Annotation( "ChEBI") "vermifuge") AnnotationAssertion( "CHEBI:35443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthelminthic drug") SubClassOf( ) # Class: (antinematodal drug) AnnotationAssertion( "A substance used in the treatment or control of nematode infestations.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antinematodal agent") AnnotationAssertion(Annotation( "ChEBI") "antinematodal drugs") AnnotationAssertion(Annotation( "ChEBI") "antinematodals") AnnotationAssertion( "CHEBI:35444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antinematodal drug") SubClassOf( ) SubClassOf( ) # Class: (biphenyl-4-yl group) AnnotationAssertion( "0") AnnotationAssertion( "C12H9") AnnotationAssertion( "153.19986") AnnotationAssertion( "153.07043") AnnotationAssertion( "C1(C2=CC=C(C=C2)*)=CC=CC=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1,1'-biphenyl]-4-yl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1'-biphenyl-4-yl") AnnotationAssertion(Annotation( "ChEBI") "biphenyl-4-yl") AnnotationAssertion(Annotation( "IUPAC") "phenylphenyl") AnnotationAssertion( "CHEBI:35447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenyl-4-yl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor) AnnotationAssertion( "An EC 3.4.15.* (peptidyl-dipeptidase) inhibitor that interferes with the action of peptidyl-dipeptidase A (EC 3.4.15.1).") AnnotationAssertion( "Wikipedia:ACE_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ACE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ACE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DCP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DCP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "angiotensin I-converting enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "angiotensin I-converting enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "angiotensin-converting enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "angiotensin-converting enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxycathepsin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxycathepsin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl carboxypeptidase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl carboxypeptidase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl carboxypeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl carboxypeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endothelial cell peptidyl dipeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endothelial cell peptidyl dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "kininase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "kininase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidase P inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidase P inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase-4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptidase-4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl dipeptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase A (EC 3.4.15.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase A (EC 3.4.15.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyldipeptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyldipeptide hydrolase inhibitors") AnnotationAssertion( "CHEBI:35457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (phosphorodiamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35467") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorodiamide") SubClassOf( ) # Class: (triazene) AnnotationAssertion( "0") AnnotationAssertion( "H3N3") AnnotationAssertion( "InChI=1S/H3N3/c1-3-2/h(H3,1,2)") AnnotationAssertion( "AYNNSCRYTDRFCP-UHFFFAOYSA-N") AnnotationAssertion( "45.04404") AnnotationAssertion( "45.03270") AnnotationAssertion( "NN=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15056-34-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15056-34-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49028") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triaz-1-ene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "triazene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-triazene") AnnotationAssertion( "CHEBI:35468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazene") SubClassOf( ) # Class: (antidepressant) AnnotationAssertion( "Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidepressant drugs") AnnotationAssertion(Annotation( "ChEBI") "antidepressants") AnnotationAssertion(Annotation( "ChEBI") "thymoanaleptics") AnnotationAssertion(Annotation( "ChEBI") "thymoleptic drugs") AnnotationAssertion(Annotation( "ChEBI") "thymoleptics") AnnotationAssertion( "CHEBI:35469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidepressant") SubClassOf( ) # Class: (cephradine) AnnotationAssertion( "A first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3O4S") AnnotationAssertion( "InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1") AnnotationAssertion( "RDLPVSKMFDYCOR-UEKVPHQBSA-N") AnnotationAssertion( "349.40500") AnnotationAssertion( "349.10963") AnnotationAssertion( "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4211105") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38821-53-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38821-53-3") AnnotationAssertion( "DrugBank:DB01333") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:576") AnnotationAssertion( "HMDB:HMDB0015428") AnnotationAssertion( "KEGG:D00264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20188984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22305202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24035952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4211105") AnnotationAssertion( "Wikipedia:Cephradine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cephradine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Anspor") AnnotationAssertion(Annotation( "KEGG_DRUG") "CED") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefradine") AnnotationAssertion(Annotation( "ChemIDplus") "Cephradin") AnnotationAssertion(Annotation( "ChemIDplus") "Eskacef") AnnotationAssertion(Annotation( "ChemIDplus") "Sefril") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Velosef") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefradina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cefradine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefradinum") AnnotationAssertion( "CHEBI:3547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephradine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (central nervous system drug) AnnotationAssertion( "A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CNS agent") AnnotationAssertion(Annotation( "ChEBI") "CNS drugs") AnnotationAssertion(Annotation( "ChEBI") "central nervous system agents") AnnotationAssertion( "CHEBI:35470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "central nervous system drug") SubClassOf( ) # Class: (psychotropic drug) AnnotationAssertion( "A loosely defined grouping of drugs that have effects on psychological function.") AnnotationAssertion( "Wikipedia:Psychotropic_drug") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "psychoactive agent") AnnotationAssertion(Annotation( "ChEBI") "psychoactive drugs") AnnotationAssertion(Annotation( "ChEBI") "psychopharmaceuticals") AnnotationAssertion(Annotation( "ChEBI") "psychotropic drugs") AnnotationAssertion( "CHEBI:35471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "psychotropic drug") SubClassOf( ) # Class: (anti-inflammatory drug) AnnotationAssertion( "A substance that reduces or suppresses inflammation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-inflammatory drugs") AnnotationAssertion(Annotation( "ChEBI") "antiinflammatory agent") AnnotationAssertion(Annotation( "ChEBI") "antiinflammatory drug") AnnotationAssertion(Annotation( "ChEBI") "antiinflammatory drugs") AnnotationAssertion( "CHEBI:35472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-inflammatory drug") SubClassOf( ) SubClassOf( ) # Class: (tranquilizing drug) AnnotationAssertion( "A traditional grouping of drugs said to have a soothing or calming effect on mood, thought or behaviour.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ataractics") AnnotationAssertion(Annotation( "ChEBI") "tranquilising drug") AnnotationAssertion(Annotation( "ChEBI") "tranquilizing drugs") AnnotationAssertion(Annotation( "ChEBI") "tranquillising agent") AnnotationAssertion(Annotation( "ChEBI") "tranquillizing agents") AnnotationAssertion( "CHEBI:35473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tranquilizing drug") SubClassOf( ) SubClassOf( ) # Class: (anxiolytic drug) AnnotationAssertion( "Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-anxiety agents") AnnotationAssertion(Annotation( "ChEBI") "anti-anxiety drugs") AnnotationAssertion(Annotation( "ChEBI") "anxiolytic agents") AnnotationAssertion(Annotation( "ChEBI") "anxiolytics") AnnotationAssertion(Annotation( "ChEBI") "minor tranquilisers") AnnotationAssertion(Annotation( "ChEBI") "minor tranquilizers") AnnotationAssertion(Annotation( "ChEBI") "minor tranquilizing agents") AnnotationAssertion( "CHEBI:35474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anxiolytic drug") SubClassOf( ) # Class: (non-steroidal anti-inflammatory drug) AnnotationAssertion( "An anti-inflammatory drug that is not a steroid. In addition to anti-inflammatory actions, non-steroidal anti-inflammatory drugs have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins.") AnnotationAssertion( "Wikipedia:Non-steroidal_anti-inflammatory_drug") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NSAID") AnnotationAssertion(Annotation( "ChEBI") "NSAIDs") AnnotationAssertion(Annotation( "ChEBI") "non-steroidal anti-inflammatory agent") AnnotationAssertion(Annotation( "ChEBI") "non-steroidal anti-inflammatory drugs") AnnotationAssertion( "CHEBI:35475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-steroidal anti-inflammatory drug") SubClassOf( ) SubClassOf( ) # Class: (antipsychotic agent) AnnotationAssertion( "Antipsychotic drugs are agents that control agitated psychotic behaviour, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Neuroleptikum") AnnotationAssertion(Annotation( "ChEBI") "antipsychotic agents") AnnotationAssertion(Annotation( "ChEBI") "antipsychotic drug") AnnotationAssertion(Annotation( "ChEBI") "antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "antipsychotics") AnnotationAssertion(Annotation( "ChEBI") "antipsychotiques") AnnotationAssertion(Annotation( "ChEBI") "grosser Tranquilizer") AnnotationAssertion(Annotation( "ChEBI") "major tranquilizers") AnnotationAssertion(Annotation( "ChEBI") "major tranquilizing agents") AnnotationAssertion(Annotation( "ChEBI") "neuroleptic") AnnotationAssertion(Annotation( "ChEBI") "neuroleptic agents") AnnotationAssertion(Annotation( "ChEBI") "neuroleptics") AnnotationAssertion(Annotation( "ChEBI") "neuroleptique") AnnotationAssertion(Annotation( "ChEBI") "neuroleptiques") AnnotationAssertion( "CHEBI:35476") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antipsychotic agent") SubClassOf( ) # Class: (antimanic drug) AnnotationAssertion( "Antimanic drugs are agents used to treat bipolar disorders or mania associated with other affective disorders.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimanic agent") AnnotationAssertion(Annotation( "ChEBI") "antimanic drugs") AnnotationAssertion(Annotation( "ChEBI") "antimanics") AnnotationAssertion( "CHEBI:35477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimanic drug") SubClassOf( ) # Class: (lithium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lithiumsalz") AnnotationAssertion(Annotation( "ChEBI") "Lithiumsalze") AnnotationAssertion(Annotation( "ChEBI") "lithium salts") AnnotationAssertion( "CHEBI:35478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium salt") SubClassOf( ) SubClassOf( ) # Class: (alkali metal salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkali metal salts") AnnotationAssertion( "CHEBI:35479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkali metal salt") SubClassOf( ) SubClassOf( ) # Class: (analgesic) AnnotationAssertion( "An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35480") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "analgesic") SubClassOf( ) SubClassOf( ) # Class: (non-narcotic analgesic) AnnotationAssertion( "A drug that has principally analgesic, antipyretic and anti-inflammatory actions. Non-narcotic analgesics do not bind to opioid receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-narcotic analgesic") SubClassOf( ) # Class: (opioid analgesic) AnnotationAssertion( "A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "narcotic") AnnotationAssertion(Annotation( "ChEBI") "narcotic analgesic") AnnotationAssertion(Annotation( "ChEBI") "narcotic analgesics") AnnotationAssertion(Annotation( "ChEBI") "narcotics") AnnotationAssertion(Annotation( "ChEBI") "opioid analgesics") AnnotationAssertion( "CHEBI:35482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "opioid analgesic") SubClassOf( ) # Class: (phthalate ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phthalate esters") AnnotationAssertion( "CHEBI:35484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor) AnnotationAssertion( "An EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of aldehyde dehydrogenase (NAD(+)), EC 1.2.1.3.") AnnotationAssertion( "Wikipedia:Aldehyde_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CoA-independent aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CoA-independent aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.3 (aldehyde dehydrogenase (NAD(+))) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.3 (aldehyde dehydrogenase (NAD(+))) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent 4-hydroxynonenal dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent 4-hydroxynonenal dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-linked aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-linked aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD(+)) (EC 1.2.1.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD(+)) (EC 1.2.1.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD(+)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD(+)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase (NAD) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "m-methylbenzaldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "m-methylbenzaldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "propionaldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "propionaldehyde dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:35487") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor") SubClassOf( ) # Class: (central nervous system depressant) AnnotationAssertion( "A loosely defined group of drugs that tend to reduce the activity of the central nervous system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CNS depressants") AnnotationAssertion(Annotation( "ChEBI") "central nervous system depressants") AnnotationAssertion( "CHEBI:35488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "central nervous system depressant") SubClassOf( ) # Class: (organic disulfide) AnnotationAssertion( "Compounds of structure RSSR in which R and R' are organic groups.") AnnotationAssertion( "0") AnnotationAssertion( "S2R2") AnnotationAssertion( "64.13000") AnnotationAssertion( "63.94414") AnnotationAssertion( "[*]SS[*]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disulfides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an organic disulfide") AnnotationAssertion(Annotation( "ChEBI") "organic disulfides") AnnotationAssertion( "CHEBI:35489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic disulfide") SubClassOf( ) SubClassOf( ) # Class: (cystine zwitterion) AnnotationAssertion( "An amino acid zwitterion that is the tautomer of cystine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2O4S2") AnnotationAssertion( "InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)") AnnotationAssertion( "LEVWYRKDKASIDU-UHFFFAOYSA-N") AnnotationAssertion( "240.30256") AnnotationAssertion( "240.02385") AnnotationAssertion( "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:51007") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-disulfanediylbis(2-ammoniopropanoate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,3'-dithiobis(2-ammoniopropanoate)") AnnotationAssertion( "CHEBI:35492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cystine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antipyretic) AnnotationAssertion( "A drug that prevents or reduces fever by lowering the body temperature from a raised state. An antipyretic will not affect the normal body temperature if one does not have fever. Antipyretics cause the hypothalamus to override an interleukin-induced increase in temperature. The body will then work to lower the temperature and the result is a reduction in fever.") AnnotationAssertion( "Wikipedia:Antipyretic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-pyretic") AnnotationAssertion( "CHEBI:35493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antipyretic") SubClassOf( ) # Class: (fluorobenzenes) AnnotationAssertion( "Any fluoroarene that is a benzene or a substituted benzene carrying at least one fluoro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorobenzenes") SubClassOf( ) SubClassOf( ) # Class: (androgen antagonist) AnnotationAssertion( "A compound which inhibits or antagonises the biosynthesis or actions of androgens.") AnnotationAssertion( "Wikipedia:Antiandrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiandrogen") AnnotationAssertion( "CHEBI:35497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "androgen antagonist") SubClassOf( ) # Class: (diuretic) AnnotationAssertion( "An agent that promotes the excretion of urine through its effects on kidney function.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diuretics") AnnotationAssertion( "CHEBI:35498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diuretic") SubClassOf( ) # Class: (hallucinogen) AnnotationAssertion( "Drugs capable of inducing illusions, hallucinations, delusions, paranoid ideations and other alterations of mood and thinking.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hallucinogenic agents") AnnotationAssertion(Annotation( "ChEBI") "hallucinogenic drugs") AnnotationAssertion(Annotation( "ChEBI") "hallucinogens") AnnotationAssertion(Annotation( "ChEBI") "psychedelic agents") AnnotationAssertion(Annotation( "ChEBI") "psychedelics") AnnotationAssertion( "CHEBI:35499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hallucinogen") SubClassOf( ) # Class: (1,4-benzodiazepinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-benzodiazepinones") AnnotationAssertion( "CHEBI:35500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4-benzodiazepinone") SubClassOf( ) # Class: (triazolobenzodiazepine) AnnotationAssertion( "Any organic heterotricyclic compound that is any benzodiazepine which is ortho-fused with a triazole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazolobenzodiazepines") AnnotationAssertion( "CHEBI:35501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazolobenzodiazepine") SubClassOf( ) SubClassOf( ) # Class: (oxazolobenzodiazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxazolobenzodiazepines") AnnotationAssertion( "CHEBI:35502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazolobenzodiazepine") SubClassOf( ) # Class: (addition compound) AnnotationAssertion( "An addition compound contains two or more simpler compounds that can be packed in a definite ratio into a crystal. The term covers donor-acceptor complexes (adducts) and a variety of lattice compounds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "addition compounds") AnnotationAssertion( "CHEBI:35504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "addition compound") SubClassOf( ) # Class: (hydrate) AnnotationAssertion( "An addition compound that contains water in weak chemical combination with another compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hydrat") AnnotationAssertion(Annotation( "ChEBI") "hidrato") AnnotationAssertion(Annotation( "ChEBI") "hidratos") AnnotationAssertion(Annotation( "ChEBI") "hydrates") AnnotationAssertion( "CHEBI:35505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkaloid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaloid fundamental parents") AnnotationAssertion( "CHEBI:35506") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaloid fundamental parent") SubClassOf( ) # Class: (natural product fundamental parent) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "natural product fundamental parents") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "natural product fundamental parent") SubClassOf( ) # Class: (steroid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid fundamental parents") AnnotationAssertion( "CHEBI:35508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid fundamental parent") SubClassOf( ) SubClassOf( ) # Class: (androstane) AnnotationAssertion( "0") AnnotationAssertion( "C19H32") AnnotationAssertion( "InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1") AnnotationAssertion( "QZLYKIGBANMMBK-FZFXZXLVSA-N") AnnotationAssertion( "260.45738") AnnotationAssertion( "260.25040") AnnotationAssertion( "[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)CCC[C@@]21[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5247532") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24887-75-0") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020000") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "androstane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "androstane") SubClassOf( ) # Class: (aluminium salt) AnnotationAssertion(Annotation( "ChEBI") "aluminium salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminium salts") AnnotationAssertion( "CHEBI:35510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium salt") SubClassOf( ) # Class: (5alpha-cholestane) AnnotationAssertion( "The 5alpha-stereoisomer of cholestane.") AnnotationAssertion( "0") AnnotationAssertion( "C27H48") AnnotationAssertion( "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1") AnnotationAssertion( "XIIAYQZJNBULGD-XWLABEFZSA-N") AnnotationAssertion( "372.67002") AnnotationAssertion( "372.37560") AnnotationAssertion( "[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCCC(C)C") AnnotationAssertion( "CHEBI:20650") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2051806") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:481-21-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:481-21-0") AnnotationAssertion( "HMDB:HMDB0041632") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2051806") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5alpha-cholestane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(5alpha)-cholestane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-cholestane") AnnotationAssertion( "CHEBI:35515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5alpha-cholestane") SubClassOf( ) # Class: (cholestane) AnnotationAssertion( "0") AnnotationAssertion( "C27H48") AnnotationAssertion( "InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1") AnnotationAssertion( "XIIAYQZJNBULGD-LDHZKLTISA-N") AnnotationAssertion( "372.67002") AnnotationAssertion( "372.37560") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5334741") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14982-53-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14982-53-7") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01010000") AnnotationAssertion( "Wikipedia:Cholestane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholestane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholestane") SubClassOf( ) # Class: (campestane) AnnotationAssertion( "0") AnnotationAssertion( "C28H50") AnnotationAssertion( "InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21-,22?,23+,24-,25+,26+,27+,28-/m1/s1") AnnotationAssertion( "WAAWMJYYKITCGF-SULSJXDKSA-N") AnnotationAssertion( "386.69660") AnnotationAssertion( "386.39125") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01030001") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "campestane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "campestane") SubClassOf( ) SubClassOf( ) # Class: (cholane) AnnotationAssertion( "0") AnnotationAssertion( "C24H42") AnnotationAssertion( "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1") AnnotationAssertion( "QSHQKIURKJITMZ-BRPMRXRMSA-N") AnnotationAssertion( "330.59028") AnnotationAssertion( "330.32865") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35519") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholane") SubClassOf( ) # Class: (beta-adrenergic agonist) AnnotationAssertion( "An agent that selectively binds to and activates beta-adrenergic receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic agonists") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic receptor agonist") AnnotationAssertion(Annotation( "IUPHAR") "beta-adrenoceptor agonists") AnnotationAssertion( "CHEBI:35522") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-adrenergic agonist") SubClassOf( ) SubClassOf( ) # Class: (bronchodilator agent) AnnotationAssertion( "An agent that causes an increase in the expansion of a bronchus or bronchial tubes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bronchodilator") AnnotationAssertion(Annotation( "ChEBI") "bronchodilator agents") AnnotationAssertion(Annotation( "ChEBI") "broncholytic agent") AnnotationAssertion( "CHEBI:35523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bronchodilator agent") SubClassOf( ) # Class: (sympathomimetic agent) AnnotationAssertion( "A drug that mimics the effects of stimulating postganglionic adrenergic sympathetic nerves. Included in this class are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sympathomimetic") AnnotationAssertion(Annotation( "ChEBI") "sympathomimetics") AnnotationAssertion( "CHEBI:35524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sympathomimetic agent") SubClassOf( ) # Class: (hypoglycemic agent) AnnotationAssertion( "A drug which lowers the blood glucose level.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidiabetic") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic agent") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic agents") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic drug") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antihyperglycemics") AnnotationAssertion(Annotation( "ChEBI") "hypoglycemic agents") AnnotationAssertion(Annotation( "ChEBI") "hypoglycemic drug") AnnotationAssertion(Annotation( "ChEBI") "hypoglycemic drugs") AnnotationAssertion( "CHEBI:35526") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hypoglycemic agent") SubClassOf( ) # Class: (beta-adrenergic antagonist) AnnotationAssertion( "An agent that binds to but does not activate beta-adrenergic receptors thereby blocking the actions of endogenous or exogenous beta-adrenergic agonists. beta-Adrenergic antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches and anxiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic antagonists") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic blocker") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic blockers") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic receptor blockaders") AnnotationAssertion(Annotation( "IUPHAR") "beta-adrenoceptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "beta-blocker") AnnotationAssertion(Annotation( "ChEBI") "beta-blockers") AnnotationAssertion( "CHEBI:35530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-adrenergic antagonist") SubClassOf( ) SubClassOf( ) # Class: (propanolamine) AnnotationAssertion(Annotation( "ChEBI") "propanolamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "propanolamines") AnnotationAssertion( "CHEBI:35533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propanolamine") SubClassOf( ) # Class: (5beta-cardanolide) AnnotationAssertion( "0") AnnotationAssertion( "C23H36O2") AnnotationAssertion( "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,22-,23+/m0/s1") AnnotationAssertion( "AQARKTASOBROAE-KPSWSRIPSA-N") AnnotationAssertion( "344.53074") AnnotationAssertion( "344.27153") AnnotationAssertion( "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5beta-cardanolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35542") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta-cardanolide") SubClassOf( ) # Class: (cardanolide) AnnotationAssertion( "0") AnnotationAssertion( "C23H36O2") AnnotationAssertion( "InChI=1S/C23H36O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h15-20H,3-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1") AnnotationAssertion( "AQARKTASOBROAE-OCYOQFCJSA-N") AnnotationAssertion( "344.53074") AnnotationAssertion( "344.27153") AnnotationAssertion( "[H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cardanolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardanolide") SubClassOf( ) SubClassOf( ) # Class: (EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor) AnnotationAssertion( "A compound or agent that combines with cyclooxygenases (EC 1.14.99.1) and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of icosanoids, prostaglandins, and thromboxanes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate,hydrogen-donor:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "(PG)H synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(PG)H synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "COX inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.1 (cyclooxygenase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.1 (cyclooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PG synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PG synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase (EC 1.14.99.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase (EC 1.14.99.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid cyclooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid cyclooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin G/H synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin G/H synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin endoperoxide synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin endoperoxide synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin synthetase inhibitors") AnnotationAssertion( "CHEBI:35544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor") SubClassOf( ) # Class: (1H-1,2,4-triazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H3N3") AnnotationAssertion( "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)") AnnotationAssertion( "NSPMIYGKQJPBQR-UHFFFAOYSA-N") AnnotationAssertion( "69.06544") AnnotationAssertion( "69.03270") AnnotationAssertion( "c1nc[nH]n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:104767") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:288-88-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:122679") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-1,2,4-triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "s-Triazole") AnnotationAssertion( "CHEBI:35550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-1,2,4-triazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoroalkanoic acid) AnnotationAssertion( "Any organofluorine compound that is the perfluorinated derivative of any alkanoic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoroalkanoic acids") AnnotationAssertion( "CHEBI:35551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoroalkanoic acid") SubClassOf( ) SubClassOf( ) # Class: (cefotiam) AnnotationAssertion( "A cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C18H23N9O4S3") AnnotationAssertion( "InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1") AnnotationAssertion( "QYQDKDWGWDOFFU-IUODEOHRSA-N") AnnotationAssertion( "525.62800") AnnotationAssertion( "525.10351") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61622-34-2") AnnotationAssertion( "DrugBank:DB00229") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:548") AnnotationAssertion( "KEGG:D07648") AnnotationAssertion( "LINCS:LSM-2022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6341590") AnnotationAssertion( "Patent:DE2458695") AnnotationAssertion( "Patent:US4080498") AnnotationAssertion( "Wikipedia:Cefotiam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-(2-amino-1,3-thiazol-4-yl)acetamido-3-[({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "CEFOTIAM") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "CTM") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotiam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefotiamum") AnnotationAssertion( "CHEBI:355510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefotiam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heterocyclic organic fundamental parent) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heterocyclic parent hydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic fundamental parent") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic organic fundamental parents") AnnotationAssertion(Annotation( "ChEBI") "organic heterocyclic fundamental parents") AnnotationAssertion( "CHEBI:35552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterocyclic organic fundamental parent") SubClassOf( ) # Class: (perhexiline) AnnotationAssertion( "0") AnnotationAssertion( "C19H35N") AnnotationAssertion( "InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2") AnnotationAssertion( "CYXKNKQEMFBLER-UHFFFAOYSA-N") AnnotationAssertion( "277.48794") AnnotationAssertion( "277.27695") AnnotationAssertion( "C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4979856") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6621-47-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:6621-47-2") AnnotationAssertion( "DrugBank:DB01074") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2106") AnnotationAssertion( "LINCS:LSM-4353") AnnotationAssertion( "Wikipedia:Perhexiline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,2-dicyclohexylethyl)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "Perhexiline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Perhexilene") AnnotationAssertion( "CHEBI:35553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perhexiline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cardiovascular drug) AnnotationAssertion( "A drug that affects the rate or intensity of cardiac contraction, blood vessel diameter or blood volume.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cardiovascular agent") AnnotationAssertion(Annotation( "ChEBI") "cardiovascular drugs") AnnotationAssertion( "CHEBI:35554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardiovascular drug") SubClassOf( ) # Class: (mancude organic heteromonocyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mancude organic heteromonocyclic parents") AnnotationAssertion(Annotation( "ChEBI") "mancude-ring organic heteromonocyclic parents") AnnotationAssertion( "CHEBI:35555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mancude organic heteromonocyclic parent") SubClassOf( ) SubClassOf( ) # Class: (pyrrole) AnnotationAssertion( "A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5N") AnnotationAssertion( "67.089") AnnotationAssertion( "67.04220") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35556") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (3H-pyrrole) AnnotationAssertion( "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5N") AnnotationAssertion( "InChI=1S/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2") AnnotationAssertion( "VXIKDBJPBRMXBP-UHFFFAOYSA-N") AnnotationAssertion( "67.08924") AnnotationAssertion( "67.04220") AnnotationAssertion( "C1C=CN=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3H-pyrrole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2H-pyrrole) AnnotationAssertion( "That one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5N") AnnotationAssertion( "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2") AnnotationAssertion( "JZIBVTUXIVIFGC-UHFFFAOYSA-N") AnnotationAssertion( "67.08924") AnnotationAssertion( "67.04220") AnnotationAssertion( "C1C=CC=N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1633591") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2H-pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2H-pyrrole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2,4-triazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H3N3") AnnotationAssertion( "69.065") AnnotationAssertion( "69.03270") AnnotationAssertion( "DrugBank:DB03594") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,4-triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,4-triazole") SubClassOf( ) # Class: (3H-1,2,4-triazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H3N3") AnnotationAssertion( "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1H,2H2") AnnotationAssertion( "FFGRBWANQMLTQI-UHFFFAOYSA-N") AnnotationAssertion( "69.06544") AnnotationAssertion( "69.03270") AnnotationAssertion( "C1N=CN=N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506536") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362238") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-1,2,4-triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3H-1,2,4-triazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mancude ring) AnnotationAssertion( "Any molecular entity that consists of a ring having (formally) the maximum number of noncumulative double bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mancude-ring systems") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mancude rings") AnnotationAssertion(Annotation( "IUPAC") "mancunide-ring systems") AnnotationAssertion( "CHEBI:35568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mancude ring") SubClassOf( ) # Class: (alpha-adrenergic agonist) AnnotationAssertion( "An agent that selectively binds to and activates alpha-adrenergic receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic agonists") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic receptor agonist") AnnotationAssertion(Annotation( "IUPHAR") "alpha-adrenoceptor agonists") AnnotationAssertion( "CHEBI:35569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-adrenergic agonist") SubClassOf( ) SubClassOf( ) # Class: (mancude organic heterobicyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mancude organic heterobicyclic parents") AnnotationAssertion(Annotation( "ChEBI") "mancude-ring organic heterobicyclic parents") AnnotationAssertion( "CHEBI:35570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mancude organic heterobicyclic parent") SubClassOf( ) SubClassOf( ) # Class: (mancude organic heterocyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mancude organic heterocyclic parents") AnnotationAssertion(Annotation( "ChEBI") "mancude-ring organic heterocyclic parents") AnnotationAssertion( "CHEBI:35571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mancude organic heterocyclic parent") SubClassOf( ) SubClassOf( ) # Class: (organic mancude parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic mancude parents") AnnotationAssertion(Annotation( "ChEBI") "organic mancude-ring parents") AnnotationAssertion( "CHEBI:35573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic mancude parent") SubClassOf( ) SubClassOf( ) # Class: (cerivastatin) AnnotationAssertion( "(3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity.") AnnotationAssertion( "0") AnnotationAssertion( "C26H34FNO5") AnnotationAssertion( "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1") AnnotationAssertion( "SEERZIQQUAZTOL-ANMDKAQQSA-N") AnnotationAssertion( "459.55030") AnnotationAssertion( "459.24210") AnnotationAssertion( "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C") AnnotationAssertion( "CHEBI:503465") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8366578") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:145599-86-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:145599-86-6") AnnotationAssertion( "DrugBank:DB00439") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:577") AnnotationAssertion( "KEGG:C07966") AnnotationAssertion( "KEGG:D07661") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17560788") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18155906") AnnotationAssertion( "Wikipedia:Cerivastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cerivastatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3R,5S,6E)-7-(4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl)-3,5-dihydroxy-6-heptenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoic acid") AnnotationAssertion(Annotation( "ChEMBL") "(3R,5S,E)-7-(4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cerivastatin") AnnotationAssertion(Annotation( "ChEBI") "cerivastatin acid") AnnotationAssertion( "CHEBI:3558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cerivastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-oxide) AnnotationAssertion(Annotation( "ChEBI") "N-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-oxides") AnnotationAssertion( "CHEBI:35580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-oxide") SubClassOf( ) # Class: (purine) AnnotationAssertion( "A heterobicyclic aromatic organic compound comprising a pyrimidine ring fused to an imidazole ring; the parent compound of the purines.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "120.112") AnnotationAssertion( "120.04360") AnnotationAssertion( "HMDB:HMDB0001366") AnnotationAssertion( "KEGG:C15587") AnnotationAssertion( "MetaCyc:PURINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12865945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24088627") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1H-purine) AnnotationAssertion( "The 1H-tautomer of purine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)") AnnotationAssertion( "KDCGOANMDULRCW-UHFFFAOYSA-N") AnnotationAssertion( "120.11210") AnnotationAssertion( "120.04360") AnnotationAssertion( "c1nc2c[nH]cnc2n1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2379911") AnnotationAssertion(Annotation( "ChEBI") "1H-purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-purine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3H-purine) AnnotationAssertion( "The 3H-tautomer of purine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)") AnnotationAssertion( "KDCGOANMDULRCW-UHFFFAOYSA-N") AnnotationAssertion( "120.11222") AnnotationAssertion( "120.04360") AnnotationAssertion( "c1nc2cnc[nH]c2n1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6149478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7178185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7296170") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1210196") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3H-purine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9H-purine) AnnotationAssertion( "The 9H-tautomer of purine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)") AnnotationAssertion( "KDCGOANMDULRCW-UHFFFAOYSA-N") AnnotationAssertion( "120.11222") AnnotationAssertion( "120.04360") AnnotationAssertion( "c1ncc2nc[nH]c2n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:606899") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-73-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3120") AnnotationAssertion( "Wikipedia:Purine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9H-purine") AnnotationAssertion(Annotation( "UniProt") "9H-purine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9H-purine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cerivastatin sodium) AnnotationAssertion( "The sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity.") AnnotationAssertion( "0") AnnotationAssertion( "C26H33FNNaO5") AnnotationAssertion( "InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1") AnnotationAssertion( "GPUADMRJQVPIAS-QCVDVZFFSA-M") AnnotationAssertion( "481.53210") AnnotationAssertion( "481.22405") AnnotationAssertion( "[Na+].COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8466341") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143201-11-0") AnnotationAssertion( "DrugBank:DB00439") AnnotationAssertion( "KEGG:D00889") AnnotationAssertion( "Patent:US5177080") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-sodium (3R,5S,6E)-7-(4-(p-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)-3-pyridyl)-3,5-dihydroxy-6-heptenoate") AnnotationAssertion( "CHEBI:3559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cerivastatin sodium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2H-pyran) AnnotationAssertion( "0") AnnotationAssertion( "C5H6O") AnnotationAssertion( "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2") AnnotationAssertion( "MGADZUXDNSDTHW-UHFFFAOYSA-N") AnnotationAssertion( "82.10054") AnnotationAssertion( "82.04186") AnnotationAssertion( "C1OC=CC=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3535541") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2H-pyran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2H-pyran") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4H-pyran) AnnotationAssertion( "0") AnnotationAssertion( "C5H6O") AnnotationAssertion( "InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2") AnnotationAssertion( "MRUWJENAYHTDQG-UHFFFAOYSA-N") AnnotationAssertion( "82.10050") AnnotationAssertion( "82.04186") AnnotationAssertion( "C1C=COC=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1421312") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:289-65-6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-pyran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-pyran") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyran) AnnotationAssertion( "0") AnnotationAssertion( "C5H6O") AnnotationAssertion( "82.101") AnnotationAssertion( "82.04186") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyran") SubClassOf( ) SubClassOf( ) # Class: (2H-chromene) AnnotationAssertion( "A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 3 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8O") AnnotationAssertion( "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2") AnnotationAssertion( "KYNSBQPICQTCGU-UHFFFAOYSA-N") AnnotationAssertion( "132.15922") AnnotationAssertion( "132.05751") AnnotationAssertion( "C1Oc2ccccc2C=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109871") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:254-04-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:254-04-6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2H-chromene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-benzopyran") AnnotationAssertion(Annotation( "ChemIDplus") "2H-1-benzopyran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-chromene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Delta-3-chromene") AnnotationAssertion( "CHEBI:35601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2H-chromene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromene) AnnotationAssertion( "0") AnnotationAssertion( "C9H8O") AnnotationAssertion( "132.160") AnnotationAssertion( "132.05751") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromene") SubClassOf( ) SubClassOf( ) # Class: (4H-chromene) AnnotationAssertion( "A simplest member of the class of chromene in which the heterocyclic pyran ring has a double bond between positions 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8O") AnnotationAssertion( "InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2") AnnotationAssertion( "JCIDEANDDNSHQC-UHFFFAOYSA-N") AnnotationAssertion( "132.15922") AnnotationAssertion( "132.05751") AnnotationAssertion( "C1C=COc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:111589") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:254-03-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-chromene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4H-1-benzopyran") AnnotationAssertion( "CHEBI:35603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-chromene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon oxoanion) AnnotationAssertion( "A negative ion consisting solely of carbon and oxygen atoms, and therefore having the general formula CxOy(n-) for some integers x, y and n.") AnnotationAssertion(Annotation( "ChEBI") "carbon oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbon oxoanions") AnnotationAssertion(Annotation( "ChEBI") "oxocarbon anion") AnnotationAssertion(Annotation( "ChEBI") "oxocarbon anions") AnnotationAssertion( "CHEBI:35604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (carbon oxoacid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbon oxoacids") AnnotationAssertion(Annotation( "ChEBI") "oxoacids of carbon") AnnotationAssertion( "CHEBI:35605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon oxoacid") SubClassOf( ) SubClassOf( ) # Class: (EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor) AnnotationAssertion( "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor which interferes with the activity of the enzyme protein tyrosine phosphatases (PTPs), EC 3.1.3.48, involved in the removal of phosphate groups from phosphorylated tyrosine residues on proteins.") AnnotationAssertion( "Wikipedia:Protein-tyrosine-phosphatase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.48 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.48 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PPT-phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PPT-phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTP-phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTP-phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "[phosphotyrosine]protein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "[phosphotyrosine]protein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase (phosphotyrosine) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase (phosphotyrosine) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine histone phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine histone phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine protein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosine protein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosylprotein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotyrosylprotein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphotyrosine phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphotyrosine phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein tyrosine phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein tyrosine phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphatase (EC 3.1.3.48) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphatase (EC 3.1.3.48) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphate phosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine-phosphate phosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine O-phosphate phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine O-phosphate phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosylprotein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosylprotein phosphatase inhibitors") AnnotationAssertion( "CHEBI:35608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor") SubClassOf( ) # Class: (cetirizine) AnnotationAssertion( "A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O3") AnnotationAssertion( "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)") AnnotationAssertion( "ZKLPARSLTMPFCP-UHFFFAOYSA-N") AnnotationAssertion( "388.88800") AnnotationAssertion( "388.15537") AnnotationAssertion( "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83881-51-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83881-51-0") AnnotationAssertion( "DrugBank:DB00341") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:581") AnnotationAssertion( "HMDB:HMDB0005032") AnnotationAssertion( "KEGG:C07778") AnnotationAssertion( "KEGG:D07662") AnnotationAssertion( "LINCS:LSM-1544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15850951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20455340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8103703") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7227333") AnnotationAssertion( "Wikipedia:Cetirizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Cetirizin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cetirizina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cetirizine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cetirizine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cetirizinum") AnnotationAssertion( "CHEBI:3561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cetirizine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antineoplastic agent) AnnotationAssertion( "A substance that inhibits or prevents the proliferation of neoplasms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anticancer agent") AnnotationAssertion(Annotation( "ChEBI") "anticancer agents") AnnotationAssertion(Annotation( "ChEBI") "antineoplastic") AnnotationAssertion(Annotation( "ChEBI") "antineoplastic agents") AnnotationAssertion(Annotation( "ChEBI") "cytostatic") AnnotationAssertion( "CHEBI:35610") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antineoplastic agent") SubClassOf( ) # Class: (flavouring agent) AnnotationAssertion( "A food additive that is used to added improve the taste or odour of a food.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavoring agent") AnnotationAssertion(Annotation( "ChEBI") "flavoring agents") AnnotationAssertion(Annotation( "ChEBI") "flavour enhancer") AnnotationAssertion(Annotation( "ChEBI") "flavour enhancers") AnnotationAssertion(Annotation( "ChEBI") "flavouring agents") AnnotationAssertion( "CHEBI:35617") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavouring agent") SubClassOf( ) # Class: (aromatic ether) AnnotationAssertion( "Any ether in which the oxygen is attached to at least one aryl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic ether") SubClassOf( ) SubClassOf( ) # Class: (L-alpha-aminobutyric acid) AnnotationAssertion( "An optically active form of alpha-aminobutyric acid having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1") AnnotationAssertion( "QWCKQJZIFLGMSD-VKHMYHEASA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "CC[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:18734") AnnotationAssertion( "CHEBI:35723") AnnotationAssertion( "CHEBI:376") AnnotationAssertion( "CHEBI:46346") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720935") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1492-24-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1492-24-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:278145") AnnotationAssertion( "HMDB:HMDB0000452") AnnotationAssertion( "KEGG:C02356") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01100034") AnnotationAssertion( "MetaCyc:CPD0-1942") AnnotationAssertion( "PDBeChem:ABA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16098526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1700029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4572987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:575311") AnnotationAssertion( "RESID:AA0409") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720935") AnnotationAssertion( "YMDB:YMDB01570") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-aminobutanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-alpha-aminobutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-2-aminobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-aminobutyric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Aminobutanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Aminobutanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(S)-2-Aminobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "L-(+)-2-aminobutyric acid") AnnotationAssertion(Annotation( "ChEBI") "L-2-Aminobuttersaeure") AnnotationAssertion(Annotation( "ChemIDplus") "L-2-aminobutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-alpha-amino-n-butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-butyrine") AnnotationAssertion(Annotation( "HMDB") "S-Butyrine") AnnotationAssertion( "CHEBI:35619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-aminobutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vasodilator agent) AnnotationAssertion( "A drug used to cause dilation of the blood vessels.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vasodilator") AnnotationAssertion(Annotation( "ChEBI") "vasodilator agents") AnnotationAssertion( "CHEBI:35620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vasodilator agent") SubClassOf( ) # Class: (alpha-aminobutyric acid) AnnotationAssertion( "An alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)") AnnotationAssertion( "QWCKQJZIFLGMSD-UHFFFAOYSA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "CCC(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635889") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2835-81-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2835-81-6") AnnotationAssertion( "DrugBank:DB04454") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:217679") AnnotationAssertion( "MetaCyc:CPD-3686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11958629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15246869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20551690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22061039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635889") AnnotationAssertion( "Wikipedia:Alpha-Aminobutyric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminobutanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-aminobutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-amino-n-butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-aminobutyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "AABA") AnnotationAssertion(Annotation( "ChEBI") "Abu") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-amino-n-butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "butyrine") AnnotationAssertion(Annotation( "ChEBI") "homoalanine") AnnotationAssertion( "CHEBI:35621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-aminobutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiazolidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazolidine") AnnotationAssertion( "CHEBI:35622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolidines") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (anticonvulsant) AnnotationAssertion( "A drug used to prevent seizures or reduce their severity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Antiepileptika") AnnotationAssertion(Annotation( "ChEBI") "Antiepileptikum") AnnotationAssertion(Annotation( "ChEBI") "Antikonvulsiva") AnnotationAssertion(Annotation( "ChEBI") "Antikonvulsivum") AnnotationAssertion(Annotation( "ChEBI") "anti-convulsant") AnnotationAssertion(Annotation( "ChEBI") "anti-convulsants") AnnotationAssertion(Annotation( "ChEBI") "anti-convulsive agent") AnnotationAssertion(Annotation( "ChEBI") "anti-convulsive agents") AnnotationAssertion(Annotation( "ChEBI") "anticonvulsants") AnnotationAssertion(Annotation( "ChEBI") "anticonvulsive agent") AnnotationAssertion(Annotation( "ChEBI") "anticonvulsive agents") AnnotationAssertion(Annotation( "ChEBI") "antiepileptic") AnnotationAssertion(Annotation( "ChEBI") "antiepileptics") AnnotationAssertion(Annotation( "ChEBI") "antiepileptique") AnnotationAssertion(Annotation( "ChEBI") "antiepileptiques") AnnotationAssertion( "CHEBI:35623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anticonvulsant") SubClassOf( ) # Class: (azaspiro compound) AnnotationAssertion( "An azaspiro compound is a spiro compound in which at least one of the cyclic components is a nitrogen heterocyle.") AnnotationAssertion(Annotation( "ChEBI") "azaspiro compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azaspiro compounds") AnnotationAssertion( "CHEBI:35624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azaspiro compound") SubClassOf( ) SubClassOf( ) # Class: (EC 3.5.2.6 (beta-lactamase) inhibitor) AnnotationAssertion( "An EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitor that interferes with the action of beta-lactamase (EC 3.5.2.6).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.6 (beta-lactamase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ampicillinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ampicillinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactam hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactam hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase (EC 3.5.2.6) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase (EC 3.5.2.6) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase A, B, C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase A, B, C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase AME I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase AME I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase I-III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase I-III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-lactamase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cephalosporin-beta-lactamase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cephalosporin-beta-lactamase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cephalosporinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cephalosporinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "exopenicillinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "exopenicillinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "neutrapen inhibitor") AnnotationAssertion(Annotation( "ChEBI") "neutrapen inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillin amido-beta-lactamhydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillin amido-beta-lactamhydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillin beta-lactamase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillin beta-lactamase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillinase I, II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillinase I, II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillinase inhibitors") AnnotationAssertion( "CHEBI:35625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.2.6 (beta-lactamase) inhibitor") SubClassOf( ) # Class: (beta-lactam) AnnotationAssertion( "A lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon.") AnnotationAssertion( "0") AnnotationAssertion( "C3H2NOR3") AnnotationAssertion( "68.054") AnnotationAssertion( "68.01364") AnnotationAssertion( "C1(C(N(*)C1*)=O)*") AnnotationAssertion( "CHEBI:10426") AnnotationAssertion( "CHEBI:13203") AnnotationAssertion( "CHEBI:22845") AnnotationAssertion( "KEGG:C01866") AnnotationAssertion( "Wikipedia:Beta-lactam") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "beta-Lactam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a beta-lactam") AnnotationAssertion(Annotation( "ChEBI") "beta-lactams") AnnotationAssertion( "CHEBI:35627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-lactam") SubClassOf( ) # Class: (yohimban) AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2") AnnotationAssertion( "InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14-,18-/m0/s1") AnnotationAssertion( "JUPDIHMJFPDGMY-DEYYWGMASA-N") AnnotationAssertion( "280.40734") AnnotationAssertion( "280.19395") AnnotationAssertion( "[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4909341") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:90731") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:523-06-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "yohimban") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "deoxyohimbol") AnnotationAssertion( "CHEBI:35631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "yohimban") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (yohimbic acid) AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O3") AnnotationAssertion( "InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1") AnnotationAssertion( "AADVZSXPNRLYLV-GKMXPDSGSA-N") AnnotationAssertion( "340.41624") AnnotationAssertion( "340.17869") AnnotationAssertion( "[H][C@@]12CC[C@H](O)[C@]([H])(C(O)=O)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:96991") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:522-87-2") AnnotationAssertion( "LINCS:LSM-6586") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-hydroxyyohimban-16alpha-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "yohimbic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Yohimbinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "yohimbinic acid") AnnotationAssertion( "CHEBI:35633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "yohimbic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.17.3.2 (xanthine oxidase) inhibitor) AnnotationAssertion( "An EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor that interferes with the action of xanthine oxidase (EC 1.17.3.2).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.2 (xanthine oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Schardinger enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Schardinger enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine-xanthine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine-xanthine oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hypoxanthine:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidase (EC 1.17.3.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidase (EC 1.17.3.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine:O2 oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine:O2 oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xanthine:xanthine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xanthine:xanthine oxidase inhibitors") AnnotationAssertion( "CHEBI:35634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.17.3.2 (xanthine oxidase) inhibitor") SubClassOf( ) # Class: (17alpha-yohimbol) AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O") AnnotationAssertion( "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14-,18-/m0/s1") AnnotationAssertion( "YZHQOLWNBFSHQZ-NUXNZHGMSA-N") AnnotationAssertion( "296.40674") AnnotationAssertion( "296.18886") AnnotationAssertion( "[H][C@@]12CC[C@H](O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:92823") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "yohimban-17alpha-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17alpha-yohimbol") SubClassOf( ) # Class: (17-yohimbol) AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O") AnnotationAssertion( "InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14?,18-/m0/s1") AnnotationAssertion( "YZHQOLWNBFSHQZ-YALINYFNSA-N") AnnotationAssertion( "296.40674") AnnotationAssertion( "296.18886") AnnotationAssertion( "[H][C@@]12CCC(O)C[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "yohimban-17-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17-yohimbol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adrenergic uptake inhibitor) AnnotationAssertion( "Adrenergic uptake inhibitors are drugs that block the transport of adrenergic transmitters into axon terminals or into storage vesicles within terminals. The tricyclic antidepressants and amphetamines are among the therapeutically important drugs that may act via inhibition of adrenergic transport. Many of these drugs also block transport of serotonin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ARI") AnnotationAssertion(Annotation( "ChEBI") "NERI") AnnotationAssertion(Annotation( "ChEBI") "NRI") AnnotationAssertion(Annotation( "ChEBI") "adrenergic reuptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adrenergic reuptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adrenergic uptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "norepinephrine reuptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "norepinephrine reuptake inhibitors") AnnotationAssertion( "CHEBI:35640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenergic uptake inhibitor") SubClassOf( ) # Class: (dibenzannulene) AnnotationAssertion(Annotation( "ChEBI") "dibenzannulene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzannulenes") AnnotationAssertion( "CHEBI:35641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzannulene") SubClassOf( ) # Class: (5-ammoniolevulinate) AnnotationAssertion( "The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO3") AnnotationAssertion( "InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)") AnnotationAssertion( "ZGXJTSGNIOSYLO-UHFFFAOYSA-N") AnnotationAssertion( "131.12990") AnnotationAssertion( "131.05824") AnnotationAssertion( "[NH3+]CC(=O)CCC([O-])=O") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14667225") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-azaniumyl-4-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "5-aminolevulinate") AnnotationAssertion(Annotation( "ChEMBL") "5-ammonio-4-oxopentanoate") AnnotationAssertion(Annotation( "ChEBI") "5-ammonio-4-oxovalerate") AnnotationAssertion( "CHEBI:356416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-ammoniolevulinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dibenzo[a,d][7]annulene) AnnotationAssertion( "0") AnnotationAssertion( "C15H12") AnnotationAssertion( "InChI=1S/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2") AnnotationAssertion( "QPJORFLSOJAUNL-UHFFFAOYSA-N") AnnotationAssertion( "192.25578") AnnotationAssertion( "192.09390") AnnotationAssertion( "C1c2ccccc2C=Cc2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5H-dibenzo[a,d][7]annulene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5H-dibenzo[a,d]cycloheptene") AnnotationAssertion( "CHEBI:35642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzo[a,d][7]annulene") SubClassOf( ) # Class: (aporphine) AnnotationAssertion( "An isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17N") AnnotationAssertion( "InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3") AnnotationAssertion( "BZKUYNBAFQJRDM-UHFFFAOYSA-N") AnnotationAssertion( "235.32362") AnnotationAssertion( "235.13610") AnnotationAssertion( "CN1CCc2cccc3-c4ccccc4CC1c23") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:192257") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:478-57-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aporphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline") AnnotationAssertion( "CHEBI:35643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aporphine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (eburnamenine) AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1") AnnotationAssertion( "VKTOXAGUZWAECL-RBUKOAKNSA-N") AnnotationAssertion( "278.39146") AnnotationAssertion( "278.17830") AnnotationAssertion( "[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:34697") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "eburnamenine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eburnamenine") SubClassOf( ) SubClassOf( ) # Class: (glycylglycine zwitterion) AnnotationAssertion( "The zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)") AnnotationAssertion( "YMAWOPBAYDPSLA-UHFFFAOYSA-N") AnnotationAssertion( "132.11790") AnnotationAssertion( "132.05349") AnnotationAssertion( "[NH3+]CC(=O)NCC([O-])=O") AnnotationAssertion( "MetaCyc:GLYCYLGLYCINE") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14667225") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(azaniumylacetyl)amino]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "[(ammonioacetyl)amino]acetate") AnnotationAssertion(Annotation( "UniProt") "glycylglycine") AnnotationAssertion( "CHEBI:356445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycylglycine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morphinan) AnnotationAssertion( "0") AnnotationAssertion( "C16H21N") AnnotationAssertion( "InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1") AnnotationAssertion( "INAXVFBXDYWQFN-XHSDSOJGSA-N") AnnotationAssertion( "227.34468") AnnotationAssertion( "227.16740") AnnotationAssertion( "[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1375527") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "morphinan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35649") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morphinan") SubClassOf( ) SubClassOf( ) # Class: (Cetrimide) AnnotationAssertion( "0") AnnotationAssertion( "C17H38BrN") AnnotationAssertion( "C17H38N.Br") AnnotationAssertion( "InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1") AnnotationAssertion( "CXRFDZFCGOPDTD-UHFFFAOYSA-M") AnnotationAssertion( "336.394") AnnotationAssertion( "335.21876") AnnotationAssertion( "[N+](C)(C)(CCCCCCCCCCCCCC)C.[Br-]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8044-71-1") AnnotationAssertion( "KEGG:C11279") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cetrimide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Myristyltrimethylaminium bromide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetradecyl trimethyl ammonium bromide") AnnotationAssertion( "CHEBI:3565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cetrimide") SubClassOf( ) # Class: (HIV protease inhibitor) AnnotationAssertion( "An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.") AnnotationAssertion( "Wikipedia:Protease_inhibitor_(pharmacology)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HIV protease inhibitors") AnnotationAssertion( "CHEBI:35660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HIV protease inhibitor") SubClassOf( ) SubClassOf( ) # Class: (terpenoid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "terpenoid fundamental parents") AnnotationAssertion( "CHEBI:35662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpenoid fundamental parent") SubClassOf( ) # Class: (EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor) AnnotationAssertion( "Any EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis. The Enzyme Commission designation is EC 1.1.1.34 for the NADPH-dependent enzyme and EC 1.1.1.88 for an NADH-dependent enzyme.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1464741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15531285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467214") AnnotationAssertion( "Wikipedia:HMG-CoA_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HMG-CoA reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HMG-CoA reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydroxymethylglutaryl-CoA reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydroxymethylglutaryl-CoA reductase inhibitors") AnnotationAssertion( "CHEBI:35664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor") SubClassOf( ) # Class: (thiopurine) AnnotationAssertion( "CHEBI:26974") AnnotationAssertion( "CHEBI:35665") AnnotationAssertion( "CHEBI:9563") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mercaptopurines") AnnotationAssertion(Annotation( "ChEBI") "sulfanylpurines") AnnotationAssertion(Annotation( "ChEBI") "thiopurines") AnnotationAssertion( "CHEBI:35666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiopurine") SubClassOf( ) SubClassOf( ) # Class: (antihypertensive agent) AnnotationAssertion( "Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.") AnnotationAssertion( "Wikipedia:Antihypertensive_drug") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihypertensive") AnnotationAssertion(Annotation( "ChEBI") "antihypertensive agents") AnnotationAssertion(Annotation( "ChEBI") "antihypertensive drug") AnnotationAssertion(Annotation( "ChEBI") "antihypertensive drugs") AnnotationAssertion( "CHEBI:35674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antihypertensive agent") SubClassOf( ) # Class: (benzazepine) AnnotationAssertion( "A group of two-ring heterocyclic compounds consisting of a benzene ring fused to an azepine ring.") AnnotationAssertion(Annotation( "ChEBI") "benzazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzazepines") AnnotationAssertion(Annotation( "ChEBI") "benzoazepines") AnnotationAssertion( "CHEBI:35676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzazepine") SubClassOf( ) SubClassOf( ) # Class: (betahistine) AnnotationAssertion( "An aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N2") AnnotationAssertion( "InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3") AnnotationAssertion( "UUQMNUMQCIQDMZ-UHFFFAOYSA-N") AnnotationAssertion( "136.19430") AnnotationAssertion( "136.10005") AnnotationAssertion( "CNCCc1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:112294") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5638-76-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5638-76-6") AnnotationAssertion( "DrugBank:DB06698") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:346") AnnotationAssertion( "HMDB:HMDB0015644") AnnotationAssertion( "KEGG:D07522") AnnotationAssertion( "LINCS:LSM-4044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20530654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22365373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22745706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7589314") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:112294") AnnotationAssertion( "Wikipedia:Betahistine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-2-pyridin-2-ylethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(beta-methylaminoethyl)pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-[2-(methylamino)ethyl]pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-2-(2-pyridinyl)ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-2-pyridineethanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[2-(2-pyridyl)ethyl]methylamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "betahistina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "betahistine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "betahistinum") AnnotationAssertion( "CHEBI:35677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "betahistine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histamine agonist) AnnotationAssertion( "A drug that binds to and activates histamine receptors. Although they have been suggested for a variety of clinical applications, histamine agonists have so far been more widely used in research than therapeutically.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "histamine agonists") AnnotationAssertion( "CHEBI:35678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histamine agonist") SubClassOf( ) # Class: (antilipemic drug) AnnotationAssertion( "A substance used to treat hyperlipidemia (an excess of lipids in the blood).") AnnotationAssertion( "Wikipedia:Hypolipidemic_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipemic") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipemics") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidaemic agent") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidaemic agents") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidaemic drug") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidaemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemic") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemic agent") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemic agents") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemic drug") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antihyperlipidemics") AnnotationAssertion(Annotation( "ChEBI") "antilipemic") AnnotationAssertion(Annotation( "ChEBI") "antilipemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antilipemics") AnnotationAssertion(Annotation( "ChEBI") "hypolipidemic agent") AnnotationAssertion(Annotation( "ChEBI") "hypolipidemic agents") AnnotationAssertion(Annotation( "ChEBI") "lipid-lowering agent") AnnotationAssertion(Annotation( "ChEBI") "lipid-lowering agents") AnnotationAssertion(Annotation( "ChEBI") "lipid-lowering drug") AnnotationAssertion(Annotation( "ChEBI") "lipid-lowering drugs") AnnotationAssertion( "CHEBI:35679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antilipemic drug") SubClassOf( ) # Class: (cevimeline) AnnotationAssertion( "0") AnnotationAssertion( "C10H17NOS") AnnotationAssertion( "InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1") AnnotationAssertion( "WUTYZMFRCNBCHQ-LHIURRSHSA-N") AnnotationAssertion( "199.31412") AnnotationAssertion( "199.10309") AnnotationAssertion( "CC1O[C@@]2(CS1)CN1CCC2CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107233-08-9") AnnotationAssertion( "DrugBank:DB00185") AnnotationAssertion( "KEGG:D00661") AnnotationAssertion( "KEGG:D07667") AnnotationAssertion( "Wikipedia:Cevimeline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2'-methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2'-methylspiro[4-quinuclidine -2,5'-[1,3]oxathiolane]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sni 2011") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cevimelina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cevimeline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cevimelinum") AnnotationAssertion( "CHEBI:3568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cevimeline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary alcohol) AnnotationAssertion( "A secondary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has two other carbon atoms attached to it.") AnnotationAssertion( "0") AnnotationAssertion( "CH2OR2") AnnotationAssertion( "30.026") AnnotationAssertion( "30.01056") AnnotationAssertion( "*C(*)O") AnnotationAssertion( "CHEBI:13425") AnnotationAssertion( "CHEBI:13686") AnnotationAssertion( "CHEBI:26617") AnnotationAssertion( "CHEBI:58662") AnnotationAssertion( "CHEBI:8741") AnnotationAssertion( "CHEBI:9077") AnnotationAssertion( "KEGG:C00432") AnnotationAssertion( "KEGG:C01612") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Secondary alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "R-CHOH-R'") AnnotationAssertion(Annotation( "UniProt") "a secondary alcohol") AnnotationAssertion(Annotation( "ChEBI") "secondary alcohols") AnnotationAssertion( "CHEBI:35681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary alcohol") SubClassOf( ) # Class: (naphthol) AnnotationAssertion( "A member of the class of naphthols carrying a single hydroxy substituent at C-1 or C-2. A closed class.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8O") AnnotationAssertion( "144.170") AnnotationAssertion( "144.05751") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1321-67-1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalenol") AnnotationAssertion(Annotation( "IUPAC") "naphthol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxynaphthalene") AnnotationAssertion( "CHEBI:35682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl sulfide) AnnotationAssertion( "Any organic sulfide in which the sulfur is attached to at least one aromatic group.") AnnotationAssertion(Annotation( "ChEBI") "aryl sulfide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aryl sulfides") AnnotationAssertion( "CHEBI:35683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl sulfide") SubClassOf( ) # Class: (antiplatyhelmintic drug) AnnotationAssertion( "An agent used to treat cestode, trematode, or other flatworm infestations in man or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiplatyhelmintic agent") AnnotationAssertion(Annotation( "ChEBI") "antiplatyhelmintic drugs") AnnotationAssertion( "CHEBI:35684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiplatyhelmintic drug") SubClassOf( ) # Class: (benzimidazolecarboxylic acid) AnnotationAssertion( "A member of the class of benzimidazoles carrying a carboxy group at unspecified position.") AnnotationAssertion(Annotation( "ChEBI") "benzimidazolecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzimidazolecarboxylic acids") AnnotationAssertion( "CHEBI:35688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazolecarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (tetrazoles) AnnotationAssertion( "An azole in which the five-membered heterocyclic aromatic skeleton contains four N atoms and one C atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrazoles") SubClassOf( ) # Class: (cyclobutane-1,1-dicarboxylate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C6H6O4") AnnotationAssertion( "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2") AnnotationAssertion( "CCQPAEQGAVNNIA-UHFFFAOYSA-L") AnnotationAssertion( "142.10944") AnnotationAssertion( "142.02771") AnnotationAssertion( "[O-]C(=O)C1(CCC1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:405673") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclobutane-1,1-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "cbdca") AnnotationAssertion(Annotation( "ChEBI") "cbdca(2-)") AnnotationAssertion( "CHEBI:35690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutane-1,1-dicarboxylate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclobutane-1,1-dicarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C6H8O4") AnnotationAssertion( "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)") AnnotationAssertion( "CCQPAEQGAVNNIA-UHFFFAOYSA-N") AnnotationAssertion( "144.12532") AnnotationAssertion( "144.04226") AnnotationAssertion( "OC(=O)C1(CCC1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2046031") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5445-51-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5445-51-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82590") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclobutane-1,1-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1-cyclobutanedicarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "H2cbdca") AnnotationAssertion( "CHEBI:35691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutane-1,1-dicarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid) AnnotationAssertion( "Any carboxylic acid containing two carboxy groups.") AnnotationAssertion( "CHEBI:23692") AnnotationAssertion( "CHEBI:36172") AnnotationAssertion( "CHEBI:4501") AnnotationAssertion( "KEGG:C02028") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acids") AnnotationAssertion( "CHEBI:35692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid anion) AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid anions") AnnotationAssertion( "CHEBI:35693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclobutane-1,1-dicarboxylate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O4") AnnotationAssertion( "InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1") AnnotationAssertion( "CCQPAEQGAVNNIA-UHFFFAOYSA-M") AnnotationAssertion( "143.11738") AnnotationAssertion( "143.03498") AnnotationAssertion( "OC(=O)C1(CCC1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:486356") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-carboxycyclobutanecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Hcbdca") AnnotationAssertion(Annotation( "ChEBI") "Hcbdca(-)") AnnotationAssertion(Annotation( "ChEBI") "hydrogen cyclobutane-1,1-dicarboxylate") AnnotationAssertion( "CHEBI:35694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutane-1,1-dicarboxylate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid monoanion) AnnotationAssertion( "Any dicarboxylic acid anion that is a monoanion obtained by the deprotonation of only one of the carboxy groups of the dicarboxylic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid monoanions") AnnotationAssertion( "CHEBI:35695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid monoanion") SubClassOf( ) # Class: (ester) AnnotationAssertion( "A compound formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter.") AnnotationAssertion( "CHEBI:23960") AnnotationAssertion( "CHEBI:4859") AnnotationAssertion( "KEGG:C00287") AnnotationAssertion( "Wikipedia:Ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "esters") AnnotationAssertion( "CHEBI:35701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ester") SubClassOf( ) # Class: (diethyl ether) AnnotationAssertion( "An ether in which the oxygen atom is linked to two ethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O") AnnotationAssertion( "InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3") AnnotationAssertion( "RTZKZFJDLAIYFH-UHFFFAOYSA-N") AnnotationAssertion( "74.12160") AnnotationAssertion( "74.07316") AnnotationAssertion( "CCOCC") AnnotationAssertion( "CHEBI:23991") AnnotationAssertion( "CHEBI:31565") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1696894") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-29-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-29-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-29-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4417") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25444") AnnotationAssertion( "KEGG:C13240") AnnotationAssertion( "KEGG:D01772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24443836") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696894") AnnotationAssertion( "Wikipedia:Diethyl_ether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-oxydiethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethyl ether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-oxybisethane") AnnotationAssertion(Annotation( "ChemIDplus") "3-oxapentane") AnnotationAssertion(Annotation( "ChEBI") "Aether") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anesthetic ether") AnnotationAssertion(Annotation( "ChEBI") "Diethylaether") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Pronarcol") AnnotationAssertion(Annotation( "ChEBI") "R-610") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aether") AnnotationAssertion(Annotation( "ChEBI") "aether pro narcosi") AnnotationAssertion(Annotation( "ChemIDplus") "diethyl oxide") AnnotationAssertion(Annotation( "ChemIDplus") "ethoxyethane") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl oxide") AnnotationAssertion( "CHEBI:35702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethyl ether") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xenobiotic) AnnotationAssertion( "A xenobiotic (Greek, xenos \"foreign\"; bios \"life\") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.") AnnotationAssertion( "CHEBI:10074") AnnotationAssertion( "CHEBI:27333") AnnotationAssertion( "KEGG:C06708") AnnotationAssertion( "Wikipedia:Xenobiotic") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xenobiotic") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xenobiotic") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xenobiotics") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic compounds") AnnotationAssertion( "CHEBI:35703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenobiotic") SubClassOf( ) # Class: (immunosuppressive agent) AnnotationAssertion( "An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "immunosuppressant") AnnotationAssertion(Annotation( "ChEBI") "immunosuppressive agents") AnnotationAssertion(Annotation( "ChEBI") "inmunosupresor") AnnotationAssertion( "CHEBI:35705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "immunosuppressive agent") SubClassOf( ) # Class: (polycyclic alkane) AnnotationAssertion( "A polycyclic saturated hydrocarbon.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polycycloalkanes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polycyclic alkanes") AnnotationAssertion(Annotation( "IUPAC") "von Baeyer hydrocarbons") AnnotationAssertion( "CHEBI:35713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic alkane") SubClassOf( ) # Class: (nitro compound) AnnotationAssertion( "A compound having a nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitro compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitro compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C-nitro compound) AnnotationAssertion( "A nitro compound having the nitro group (-NO2) attached to a carbon atom.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "C-nitro compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-nitro compound") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sedative) AnnotationAssertion( "A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hypnotics") AnnotationAssertion(Annotation( "ChEBI") "hypnotics and sedatives") AnnotationAssertion(Annotation( "ChEBI") "sedative drug") AnnotationAssertion(Annotation( "ChEBI") "sedatives") AnnotationAssertion(Annotation( "ChEBI") "sedatives and hypnotics") AnnotationAssertion( "CHEBI:35717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sedative") SubClassOf( ) # Class: (antifungal agent) AnnotationAssertion( "An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antifungal") AnnotationAssertion(Annotation( "ChEBI") "antifungal agents") AnnotationAssertion(Annotation( "ChEBI") "antifungal drug") AnnotationAssertion(Annotation( "ChEBI") "antifungal drugs") AnnotationAssertion(Annotation( "ChEBI") "antifungals") AnnotationAssertion( "CHEBI:35718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifungal agent") SubClassOf( ) # Class: (sulfamic acids) AnnotationAssertion( "H2NS(=O)2OH (sulfamic acid) and its N-hydrocarbyl derivatives.") AnnotationAssertion( "KEGG:C01614") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfamic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamic acids") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enrofloxacin) AnnotationAssertion( "A quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22FN3O3") AnnotationAssertion( "InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)") AnnotationAssertion( "SPFYMRJSYKOXGV-UHFFFAOYSA-N") AnnotationAssertion( "359.395") AnnotationAssertion( "359.16452") AnnotationAssertion( "C1=C(C(=CC2=C1N(C=C(C2=O)C(=O)O)C3CC3)F)N4CCN(CC4)CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93106-60-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1017") AnnotationAssertion( "HMDB:HMDB0029861") AnnotationAssertion( "KEGG:D02473") AnnotationAssertion( "LINCS:LSM-3709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15967281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19376344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24380725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26963935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8828132") AnnotationAssertion( "Patent:KR20130080422") AnnotationAssertion( "Patent:RU2491922") AnnotationAssertion( "Patent:US4659603") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5307824") AnnotationAssertion( "VSDB:1762") AnnotationAssertion( "Wikipedia:Enrofloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Enrofloxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Baytril") AnnotationAssertion( "CHEBI:35720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enrofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfated glycosaminoglycan) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosaminoglycan sulfate") AnnotationAssertion(Annotation( "ChEBI") "glycosaminoglycan sulfates") AnnotationAssertion(Annotation( "ChEBI") "sulfated glycosaminoglycans") AnnotationAssertion( "CHEBI:35722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfated glycosaminoglycan") SubClassOf( ) SubClassOf( ) # Class: (carbohydrate sulfate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate sulfates") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate sulphates") AnnotationAssertion( "CHEBI:35724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (isopropyl ester) AnnotationAssertion( "Any carboxylic ester resulting from the formal condensation of a carboxylic acid with the hydroxy group of propan-2-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7O2R") AnnotationAssertion( "87.097") AnnotationAssertion( "87.04460") AnnotationAssertion( "C(OC(C)C)(*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "propan-2-yl ester") AnnotationAssertion(Annotation( "ChEBI") "propan-2-yl esters") AnnotationAssertion( "CHEBI:35725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopropyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aza-steroid) AnnotationAssertion( "An aza-steroid is a steroid where in the carbon skeleton a carbon atom is replaced by nitrogen.") AnnotationAssertion(Annotation( "ChEBI") "aza-steroid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aza-steroids") AnnotationAssertion( "CHEBI:35726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aza-steroid") SubClassOf( ) # Class: (triazoles) AnnotationAssertion( "An azole in which the five-membered heterocyclic aromatic skeleton contains three N atoms and two C atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazole compounds") AnnotationAssertion( "CHEBI:35727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazoles") SubClassOf( ) # Class: (lanthanoid coordination entity) AnnotationAssertion(Annotation( "ChEBI") "lanthanoid coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lanthanoid coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "lanthanoid coordination entities") AnnotationAssertion( "CHEBI:35728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lanthanoid coordination entity") SubClassOf( ) # Class: (gadolinium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "gadolinium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gadolinium compounds") AnnotationAssertion(Annotation( "ChEBI") "gadolinium molecular entities") AnnotationAssertion( "CHEBI:35729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gadolinium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gadolinium coordination entity) AnnotationAssertion(Annotation( "ChEBI") "gadolinium coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gadolinium coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "gadolinium coordination entities") AnnotationAssertion( "CHEBI:35730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gadolinium coordination entity") SubClassOf( ) SubClassOf( ) # Class: (dicarboxylic acid monoamide) AnnotationAssertion( "CHEBI:13210") AnnotationAssertion( "CHEBI:23691") AnnotationAssertion( "CHEBI:6976") AnnotationAssertion( "KEGG:C04131") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid monoamides") AnnotationAssertion( "CHEBI:35735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid monoamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (liposaccharide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "liposaccharides") AnnotationAssertion( "CHEBI:35740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "liposaccharide") SubClassOf( ) SubClassOf( ) # Class: (glycerolipid) AnnotationAssertion( "Any member of the group of lipids containing a common glycerol backbone to which at least one fatty acid-derived group is attached.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18606873") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerolipids") AnnotationAssertion( "CHEBI:35741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerolipid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracarboxylic acid) AnnotationAssertion( "An oxoacid containing four carboxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4O8R") AnnotationAssertion( "180.070") AnnotationAssertion( "179.99062") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetracarboxylic acids") AnnotationAssertion( "CHEBI:35742") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracarboxylic acid") SubClassOf( ) # Class: (carbocyclic fatty acid) AnnotationAssertion( "Any fatty acid containing a ring composed of carbon atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbocyclic fatty acids") AnnotationAssertion( "CHEBI:35744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbocyclic fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty aldehyde) AnnotationAssertion( "An aldehyde formally arising from reduction of the carboxylic acid group of its corresponding fatty acid, having a carbonyl group at one end of the carbon chain.") AnnotationAssertion( "0") AnnotationAssertion( "CHOR") AnnotationAssertion( "29.01800") AnnotationAssertion( "29.00274") AnnotationAssertion( "[*]C=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15210368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21341652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21347727") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a fatty aldehyde") AnnotationAssertion(Annotation( "ChEBI") "fatty aldehydes") AnnotationAssertion( "CHEBI:35746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty aldehyde") SubClassOf( ) # Class: (fatty acid ester) AnnotationAssertion( "A carboxylic ester in which the carboxylic acid component can be any fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "CO2R2") AnnotationAssertion( "44.00950") AnnotationAssertion( "43.98983") AnnotationAssertion( "[*]OC([*])=O") AnnotationAssertion( "CHEBI:27315") AnnotationAssertion( "CHEBI:35747") AnnotationAssertion( "CHEBI:78205") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "FAEE") AnnotationAssertion(Annotation( "UniProt") "a fatty acid ester") AnnotationAssertion(Annotation( "ChEBI") "fatty acid esters") AnnotationAssertion( "CHEBI:35748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tricarboxylic acid anion) AnnotationAssertion( "Any anion of a tricarboxylic acid formed by deprotonation of at least one carboxy group.") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acid anions") AnnotationAssertion( "CHEBI:35753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracarboxylic acid anion) AnnotationAssertion( "Any anion of a tetracarboxylic acid formed by deprotonation of one or more carboxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetracarboxylic acid anions") AnnotationAssertion( "CHEBI:35754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracarboxylic acid anion") SubClassOf( ) # Class: (monocarboxylic acid anion) AnnotationAssertion( "A carboxylic acid anion formed when the carboxy group of a monocarboxylic acid is deprotonated.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.01000") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "CHEBI:13657") AnnotationAssertion( "CHEBI:25382") AnnotationAssertion( "CHEBI:3407") AnnotationAssertion( "KEGG:C00060") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monocarboxylate") AnnotationAssertion(Annotation( "UniProt") "a monocarboxylate") AnnotationAssertion(Annotation( "ChEBI") "monocarboxylates") AnnotationAssertion(Annotation( "ChEBI") "monocarboxylic acid anions") AnnotationAssertion( "CHEBI:35757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-monoglyceride) AnnotationAssertion( "A monoglyceride in which the acyl substituent is located at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7O4R") AnnotationAssertion( "119.096") AnnotationAssertion( "119.03443") AnnotationAssertion( "OCC(O)COC([*])=O") AnnotationAssertion( "KEGG:C01885") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-monoglycerides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Acylglycerol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Monoacylglycerol") AnnotationAssertion(Annotation( "ChEBI") "1-monoacylglycerols") AnnotationAssertion(Annotation( "ChEBI") "1-monoglycerides") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyceride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monoacylglycerol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monoglyceride") AnnotationAssertion(Annotation( "UniProt") "a 1-acylglycerol") AnnotationAssertion( "CHEBI:35759") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-monoglyceride") SubClassOf( ) SubClassOf( ) # Class: (glycerophosphoserine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphoserines") AnnotationAssertion( "CHEBI:35766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophosphoserine") SubClassOf( ) SubClassOf( ) # Class: (arsenic oxoanion) AnnotationAssertion(Annotation( "ChEBI") "arsenic oxoanion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arsenic oxoanions") AnnotationAssertion(Annotation( "ChEBI") "oxoanions of arsenic") AnnotationAssertion( "CHEBI:35776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenic oxoanion") SubClassOf( ) SubClassOf( ) # Class: (gadopentetate) AnnotationAssertion( "0") AnnotationAssertion( "C14H20GdN3O10") AnnotationAssertion( "InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3") AnnotationAssertion( "IZOOGPBRAOKZFK-UHFFFAOYSA-K") AnnotationAssertion( "547.57282") AnnotationAssertion( "548.03898") AnnotationAssertion( "[Gd+3].OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1967848") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2162158") AnnotationAssertion( "Wikipedia:Gadopentetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gadolinium (bis{2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}amino)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Gd(H2dtpa)") AnnotationAssertion( "CHEBI:35778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gadopentetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid diamide) AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid diamides") AnnotationAssertion( "CHEBI:35779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid diamide") SubClassOf( ) # Class: (phosphate ion) AnnotationAssertion( "A phosphorus oxoanion that is the conjugate base of phosphoric acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Pi") AnnotationAssertion(Annotation( "ChEBI") "phosphate") AnnotationAssertion(Annotation( "ChEBI") "phosphate ions") AnnotationAssertion( "CHEBI:35780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate ion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphosphate ion) AnnotationAssertion( "CHEBI:14177") AnnotationAssertion( "CHEBI:35781") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPi") AnnotationAssertion(Annotation( "ChEBI") "diphosphate ions") AnnotationAssertion( "CHEBI:35782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphate ion") SubClassOf( ) # Class: (bornane) AnnotationAssertion( "0") AnnotationAssertion( "C10H18") AnnotationAssertion( "InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3") AnnotationAssertion( "BEWYHVAWEKZDPP-UHFFFAOYSA-N") AnnotationAssertion( "138.24992") AnnotationAssertion( "138.14085") AnnotationAssertion( "CC1(C)C2CCC1(C)CC2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900804") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:464-15-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:464-15-3") AnnotationAssertion( "DrugBank:DB04501") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102120000") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102120026") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,7,7-trimethylbicyclo[2.2.1]heptane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bornane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bornylane") AnnotationAssertion(Annotation( "ChemIDplus") "camphane") AnnotationAssertion( "CHEBI:35783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bornane") SubClassOf( ) SubClassOf( ) # Class: (sphingoid) AnnotationAssertion( "Sphinganine, its homologs and stereoisomers, and the hydroxy and unsaturated derivatives of these compounds.") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMSP01") AnnotationAssertion(Annotation( "CBN") "sphingoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "CBN") "Spd") AnnotationAssertion(Annotation( "CBN") "sphingoid base") AnnotationAssertion(Annotation( "LIPID_MAPS") "sphingoid bases") AnnotationAssertion(Annotation( "ChEBI") "sphingoids") AnnotationAssertion( "CHEBI:35785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (seco-steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "seco-steroids") AnnotationAssertion( "CHEBI:35788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "seco-steroid") SubClassOf( ) # Class: (oxo steroid) AnnotationAssertion( "CHEBI:24979") AnnotationAssertion( "CHEBI:25804") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "keto steroids") AnnotationAssertion(Annotation( "ChEBI") "ketosteroids") AnnotationAssertion(Annotation( "ChEBI") "oxo steroids") AnnotationAssertion(Annotation( "ChEBI") "oxosteroids") AnnotationAssertion( "CHEBI:35789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo steroid") SubClassOf( ) SubClassOf( ) # Class: (oxazole) AnnotationAssertion( "An azole based on a five-membered heterocyclic aromatic skeleton containing one N and one O atom.") AnnotationAssertion(Annotation( "ChEBI") "oxazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxazoles") AnnotationAssertion( "CHEBI:35790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazole") SubClassOf( ) SubClassOf( ) # Class: (nitroso compound) AnnotationAssertion( "Compounds having the nitroso group, -NO, attached to carbon, or to another element, most commonly nitrogen or oxygen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitroso compounds") AnnotationAssertion( "CHEBI:35800") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroso compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitroso group) AnnotationAssertion( "0") AnnotationAssertion( "NO") AnnotationAssertion( "30.00614") AnnotationAssertion( "29.99799") AnnotationAssertion( "O=N*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitroso") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-N=O") AnnotationAssertion(Annotation( "IUPAC") "O=N-") AnnotationAssertion( "CHEBI:35801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroso group") SubClassOf( ) SubClassOf( ) # Class: (3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate) AnnotationAssertion( "A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-M") AnnotationAssertion( "191.11558") AnnotationAssertion( "191.01973") AnnotationAssertion( "OC(=O)CC(O)(CC(O)=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4748248") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:330277") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrate(1-)) AnnotationAssertion( "A tricarboxylic acid monoanion that is the conjugate base of citric acid, obtained by deprotonation of one of the three carboxy groups.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O7") AnnotationAssertion( "191.11558") AnnotationAssertion( "191.01918") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen citrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2cit") AnnotationAssertion(Annotation( "ChEBI") "H2cit(-)") AnnotationAssertion( "CHEBI:35804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,4-dicarboxy-3-hydroxybutanoate) AnnotationAssertion( "A citrate(1-) that is the conjugate acid of 2-(carboxymethyl)-2-hydroxysuccinate.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-M") AnnotationAssertion( "191.11558") AnnotationAssertion( "191.01973") AnnotationAssertion( "OC(=O)CC(O)(CC([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:330279") AnnotationAssertion(Annotation( "ChEBI") "3,4-dicarboxy-3-hydroxybutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,4-dicarboxy-3-hydroxybutanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrate(2-)) AnnotationAssertion( "A tricarboxylic acid dianion obtained by deprotonation of two of the three carboxy groups of citric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H6O7") AnnotationAssertion( "190.10764") AnnotationAssertion( "190.01135") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen citrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Hcit") AnnotationAssertion(Annotation( "ChEBI") "Hcit(2-)") AnnotationAssertion( "CHEBI:35808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-(carboxymethyl)-2-hydroxysuccinate) AnnotationAssertion( "A citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H6O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-L") AnnotationAssertion( "190.10764") AnnotationAssertion( "190.01245") AnnotationAssertion( "OC(=O)CC(O)(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3673370") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1342048") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(carboxymethyl)-2-hydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(carboxymethyl)-2-hydroxysuccinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-carboxy-3-hydroxypentanedioate) AnnotationAssertion( "A citrate(2-) that is the dianion obtained by the deprotonation of the terminal carboxy groups of citric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H6O7") AnnotationAssertion( "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2") AnnotationAssertion( "KRKNYBCHXYNGOX-UHFFFAOYSA-L") AnnotationAssertion( "190.10764") AnnotationAssertion( "190.01245") AnnotationAssertion( "OC(=O)C(O)(CC([O-])=O)CC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:330278") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxy-3-hydroxypentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-carboxy-3-hydroxypentanedioate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxfendazole) AnnotationAssertion( "A member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13N3O3S") AnnotationAssertion( "InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)") AnnotationAssertion( "BEZZFPOZAYTVHN-UHFFFAOYSA-N") AnnotationAssertion( "315.34814") AnnotationAssertion( "315.06776") AnnotationAssertion( "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:761290") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53716-50-0") AnnotationAssertion( "LINCS:LSM-1466") AnnotationAssertion( "VSDB:1757") AnnotationAssertion( "Wikipedia:Oxfendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole") AnnotationAssertion(Annotation( "ChEBI") "Fenbendazole sulfoxide") AnnotationAssertion(Annotation( "ChemIDplus") "OFDZ") AnnotationAssertion(Annotation( "UniProt") "fenbendazole S-oxide") AnnotationAssertion( "CHEBI:35812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxfendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leprostatic drug) AnnotationAssertion( "A substance that suppresses Mycobacterium leprae, ameliorates the clinical manifestations of leprosy, and/or reduces the incidence and severity of leprous reactions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "leprostatic") AnnotationAssertion(Annotation( "ChEBI") "leprostatic agent") AnnotationAssertion(Annotation( "ChEBI") "leprostatic drugs") AnnotationAssertion( "CHEBI:35816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leprostatic drug") SubClassOf( ) # Class: (coccidiostat) AnnotationAssertion( "An agent useful in the treatment or prevention of coccidiosis in man or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anticoccidial agent") AnnotationAssertion(Annotation( "ChEBI") "coccidiostats") AnnotationAssertion( "CHEBI:35818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coccidiostat") SubClassOf( ) # Class: (branched-chain fatty acid) AnnotationAssertion( "Any fatty acid in which the parent hydrocarbon chain has one or more alkyl substituents; a common component in animal and bacterial lipids. The fatty acyl chain is usually saturated and the substituent a methyl group; however, unsaturated BCFAs are found in marine animals, and branches other than methyl are found in microbial lipids.") AnnotationAssertion( "CHEBI:22919") AnnotationAssertion( "CHEBI:3166") AnnotationAssertion( "KEGG:C05996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18318842") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BCFA") AnnotationAssertion(Annotation( "ChEBI") "BCFAs") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Branched chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "branched fatty acid") AnnotationAssertion(Annotation( "ChEBI") "branched fatty acids") AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acids") AnnotationAssertion( "CHEBI:35819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antiprotozoal drug) AnnotationAssertion( "Any antimicrobial drug which is used to treat or prevent protozoal infections.") AnnotationAssertion( "Wikipedia:Antiprotozoal_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiprotozoal agent") AnnotationAssertion(Annotation( "ChEBI") "antiprotozoal agents") AnnotationAssertion(Annotation( "ChEBI") "antiprotozoal drugs") AnnotationAssertion( "CHEBI:35820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiprotozoal drug") SubClassOf( ) SubClassOf( ) # Class: (anticholesteremic drug) AnnotationAssertion( "A substance used to lower plasma cholesterol levels.") AnnotationAssertion( "CHEBI:64906") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anticholesteremic") AnnotationAssertion(Annotation( "ChEBI") "anticholesteremic agent") AnnotationAssertion(Annotation( "ChEBI") "anticholesteremic drugs") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemic") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemic agent") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemic agents") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemic drug") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antihypercholesterolemics") AnnotationAssertion(Annotation( "ChEBI") "cholesterol inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholesterol-lowering agent") AnnotationAssertion(Annotation( "ChEBI") "cholesterol-lowering agents") AnnotationAssertion(Annotation( "ChEBI") "cholesterol-lowering drug") AnnotationAssertion(Annotation( "ChEBI") "cholesterol-lowering drugs") AnnotationAssertion(Annotation( "ChEBI") "hypocholesteremic agent") AnnotationAssertion( "CHEBI:35821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anticholesteremic drug") SubClassOf( ) # Class: (mandelic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O3") AnnotationAssertion( "InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)") AnnotationAssertion( "IWYDHOAUDWTVEP-UHFFFAOYSA-N") AnnotationAssertion( "152.14732") AnnotationAssertion( "152.04734") AnnotationAssertion( "OC(C(O)=O)c1ccccc1") AnnotationAssertion( "CHEBI:25149") AnnotationAssertion( "CHEBI:32801") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:510011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-64-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-64-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1629") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218213") AnnotationAssertion( "HMDB:HMDB0000703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24278065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4813698") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:510011") AnnotationAssertion( "Wikipedia:Mandelic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy(phenyl)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(RS)-Mandelic acid") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxy-2-phenylacetic acid") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxy-2-phenylethanoic acid") AnnotationAssertion(Annotation( "HMDB") "DL-Mandelic acid") AnnotationAssertion(Annotation( "ChEBI") "Mandelsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxybenzeneacetic acid") AnnotationAssertion( "CHEBI:35825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mandelic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uricosuric drug) AnnotationAssertion( "A gout suppressant that acts directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "uricosuric agent") AnnotationAssertion(Annotation( "ChEBI") "uricosuric drugs") AnnotationAssertion( "CHEBI:35841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uricosuric drug") SubClassOf( ) SubClassOf( ) # Class: (antirheumatic drug) AnnotationAssertion( "A drug used to treat rheumatoid arthritis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-rheumatic drugs") AnnotationAssertion(Annotation( "ChEBI") "antirheumatic agent") AnnotationAssertion(Annotation( "ChEBI") "antirheumatic drugs") AnnotationAssertion( "CHEBI:35842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antirheumatic drug") SubClassOf( ) # Class: (gout suppressant) AnnotationAssertion( "A drug that increases uric acid excretion by the kidney (uricosuric drug), decreases uric acid production (antihyperuricemic), or alleviates the pain and inflammation of acute attacks of gout.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gout suppressants") AnnotationAssertion( "CHEBI:35845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gout suppressant") SubClassOf( ) # Class: (renal agent) AnnotationAssertion( "A drug used for its effect on the kidneys' regulation of body fluid composition and volume.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "renal agents") AnnotationAssertion( "CHEBI:35846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "renal agent") SubClassOf( ) # Class: (sulfone) AnnotationAssertion( "An organosulfur compound having the structure RS(=O)2R (R =/= H).") AnnotationAssertion(Annotation( "ChEBI") "sulfone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfones") AnnotationAssertion( "CHEBI:35850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfone") SubClassOf( ) # Class: (valacyclovir) AnnotationAssertion( "0") AnnotationAssertion( "C13H20N6O4") AnnotationAssertion( "InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1") AnnotationAssertion( "HDOVUKNUBWVHOX-QMMMGPOBSA-N") AnnotationAssertion( "324.33594") AnnotationAssertion( "324.15460") AnnotationAssertion( "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8160931") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124832-26-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2798") AnnotationAssertion( "LINCS:LSM-5571") AnnotationAssertion( "Wikipedia:Valacyclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester") AnnotationAssertion( "CHEBI:35854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valacyclovir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valyl ester) AnnotationAssertion( "Any alpha-amino acid ester that has L-valine as the amino acid component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-valinyl ester") AnnotationAssertion(Annotation( "ChEBI") "L-valinyl esters") AnnotationAssertion(Annotation( "ChEBI") "L-valyl esters") AnnotationAssertion( "CHEBI:35855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valyl ester") SubClassOf( ) SubClassOf( ) # Class: (lipoxygenase inhibitor) AnnotationAssertion( "A compound or agent that combines with lipoxygenase and thereby prevents its substrate-enzyme combination with arachidonic acid and the formation of the icosanoid products hydroxyicosatetraenoic acid and various leukotrienes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lipooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lipoxygenase inhibitors") AnnotationAssertion( "CHEBI:35856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipoxygenase inhibitor") SubClassOf( ) # Class: (benzothiophene) AnnotationAssertion( "0") AnnotationAssertion( "C8H6S") AnnotationAssertion( "134.200") AnnotationAssertion( "134.01902") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzothiophene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiophene") SubClassOf( ) SubClassOf( ) # Class: (1-benzothiophene) AnnotationAssertion( "0") AnnotationAssertion( "C8H6S") AnnotationAssertion( "InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H") AnnotationAssertion( "FCEHBMOGCRZNNI-UHFFFAOYSA-N") AnnotationAssertion( "134.19924") AnnotationAssertion( "134.01902") AnnotationAssertion( "c1ccc2sccc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80580") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95-15-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:95-15-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142782") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-benzothiophene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-thiaindene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzo[b]thiophene") AnnotationAssertion(Annotation( "ChemIDplus") "benzothiofuran") AnnotationAssertion(Annotation( "ChemIDplus") "thianaphthene") AnnotationAssertion( "CHEBI:35858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-benzothiophene") SubClassOf( ) SubClassOf( ) # Class: (zomepirac) AnnotationAssertion( "0") AnnotationAssertion( "C15H14ClNO3") AnnotationAssertion( "InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)") AnnotationAssertion( "ZXVNMYWKKDOREA-UHFFFAOYSA-N") AnnotationAssertion( "291.73000") AnnotationAssertion( "291.06622") AnnotationAssertion( "Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:487946") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33369-31-2") AnnotationAssertion( "DrugBank:DB04828") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2871") AnnotationAssertion( "LINCS:LSM-6673") AnnotationAssertion( "Wikipedia:Zomepirac") AnnotationAssertion(Annotation( "ChemIDplus") "Zomepirac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid") AnnotationAssertion( "CHEBI:35859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zomepirac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bacitracin A) AnnotationAssertion( "A homodetic cyclic peptide consisting of (4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid attached head-to-tail to L-leucyl,D-glutamyl, L-lysyl, D-ornityl, L-isoleucyl, D-phenylalanyl, L-histidyl. D-aspartyl and L-asparaginyl residues coupled in sequence and cyclised by condensation of the side-chain amino group of the L-lysyl residue with the C-terminal carboxylic acid group. It is the major component of bacitracin.") AnnotationAssertion( "0") AnnotationAssertion( "C66H103N17O16S") AnnotationAssertion( "InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1") AnnotationAssertion( "CLKOFPXJLQSYAH-ABRJDSQDSA-N") AnnotationAssertion( "1422.69300") AnnotationAssertion( "1421.74894") AnnotationAssertion( "CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22601-59-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22601-59-8") AnnotationAssertion( "KEGG:C15482") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8969478") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-({(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl}carbonyl)-L-leucyl-D-alpha-glutamyl-N-[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]-L-isoleucinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Bacitracin A2a") AnnotationAssertion(Annotation( "ChemIDplus") "Bacitracin F, 1-(N-((2-(1-amino-2-methylbutyl)-4,5-dihydro-4-thiazolyl)carbonyl)-l-leucine)-") AnnotationAssertion( "CHEBI:35862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacitracin A") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy monocarboxylic acid) AnnotationAssertion( "Any monocarboxylic acid which also contains a separate (alcoholic or phenolic) hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy acid") AnnotationAssertion(Annotation( "ChEBI") "hydroxy monocarboxylic acids") AnnotationAssertion( "CHEBI:35868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy monocarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo monocarboxylic acid) AnnotationAssertion( "Any monocarboxylic acid having at least one additional oxo functional group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo monocarboxylic acids") AnnotationAssertion( "CHEBI:35871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo monocarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxylic anhydride) AnnotationAssertion( "Anhydrides derived from carboxylic acids.") AnnotationAssertion(Annotation( "ChEBI") "carboxylic anhydride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxylic anhydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxylic anhydrides") AnnotationAssertion( "CHEBI:35873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic anhydride") SubClassOf( ) SubClassOf( ) # Class: (imidazopyrimidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazopyrimidines") AnnotationAssertion( "CHEBI:35875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazopyrimidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pnictogen hydride) AnnotationAssertion(Annotation( "ChEBI") "pnictogen hydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pnictogen hydrides") AnnotationAssertion( "CHEBI:35881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pnictogen hydride") SubClassOf( ) SubClassOf( ) # Class: (oxo monocarboxylic acid anion) AnnotationAssertion( "CHEBI:35178") AnnotationAssertion( "CHEBI:35901") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo monocarboxylic acid anions") AnnotationAssertion( "CHEBI:35902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo monocarboxylic acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo carboxylic acid anion) AnnotationAssertion( "Any carboxylic acid anion containing at least one oxo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo carboxylic acid anions") AnnotationAssertion( "CHEBI:35903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo carboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutarate(1-)) AnnotationAssertion( "A dicarboxylic acid monoanion that is the conjugate base of glutaric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H7O4") AnnotationAssertion( "InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1") AnnotationAssertion( "JFCQEDHGNNZCLN-UHFFFAOYSA-M") AnnotationAssertion( "131.10668") AnnotationAssertion( "131.03498") AnnotationAssertion( "OC(=O)CCCC([O-])=O") AnnotationAssertion( "CHEBI:30922") AnnotationAssertion( "CHEBI:35906") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904478") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:326031") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904478") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-carboxybutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrogen glutarate") AnnotationAssertion( "CHEBI:35907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutarate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-oxo monocarboxylic acid) AnnotationAssertion( "Any monocarboxylic acid having a 2-oxo substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C2HO3R") AnnotationAssertion( "73.02750") AnnotationAssertion( "72.99257") AnnotationAssertion( "OC(=O)C([*])=O") AnnotationAssertion( "CHEBI:11634") AnnotationAssertion( "CHEBI:1238") AnnotationAssertion( "CHEBI:13195") AnnotationAssertion( "CHEBI:13594") AnnotationAssertion( "CHEBI:19736") AnnotationAssertion( "CHEBI:35909") AnnotationAssertion( "KEGG:C00161") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxo carboxylic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxo acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Oxocarboxylate") AnnotationAssertion(Annotation( "UniProt") "2-oxo acid") AnnotationAssertion(Annotation( "ChEBI") "2-oxo monocarboxylic acids") AnnotationAssertion( "CHEBI:35910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxo monocarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sterol ester) AnnotationAssertion( "A steroid ester obtained by formal condensation of the carboxy group of any carboxylic acid with the 3-hydroxy group of a sterol.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2R2") AnnotationAssertion( "302.452") AnnotationAssertion( "302.22458") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)OC(*)=O)C") AnnotationAssertion( "CHEBI:13220") AnnotationAssertion( "CHEBI:15115") AnnotationAssertion( "CHEBI:26770") AnnotationAssertion( "CHEBI:26772") AnnotationAssertion( "CHEBI:9268") AnnotationAssertion( "CHEBI:9269") AnnotationAssertion( "KEGG:C01958") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sterol ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxysteroid ester") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxysteroid esters") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Steryl ester") AnnotationAssertion(Annotation( "UniProt") "a sterol ester") AnnotationAssertion( "CHEBI:35915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sterol ester") SubClassOf( ) SubClassOf( ) # Class: (hydroperoxide) AnnotationAssertion( "A monosubstitution product of hydrogen peroxide, HOOH.") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxides") AnnotationAssertion( "CHEBI:35923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peroxol) AnnotationAssertion( "Monosubstitution products of hydrogen peroxide HOOH, having the skeleton ROOH, in which R is any organyl group.") AnnotationAssertion( "0") AnnotationAssertion( "HO2R") AnnotationAssertion( "33.00670") AnnotationAssertion( "32.99765") AnnotationAssertion( "OO[*]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "peroxols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a hydroperoxide") AnnotationAssertion(Annotation( "IUPAC") "hydroperoxides") AnnotationAssertion(Annotation( "ChEBI") "organic hydroperoxides") AnnotationAssertion(Annotation( "ChEBI") "peroxols") AnnotationAssertion( "CHEBI:35924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peroxol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (delta-amino acid) AnnotationAssertion( "A non-proteinogenic amino acid in which the amino group is located on the carbon atom at the position delta to the carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "delta-amino acids") AnnotationAssertion( "CHEBI:35931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-amino acid") SubClassOf( ) # Class: (cinchonan) AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17+/m0/s1") AnnotationAssertion( "UFJOYVQIDSNLHC-YQQAZPJKSA-N") AnnotationAssertion( "278.39146") AnnotationAssertion( "278.17830") AnnotationAssertion( "C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88420") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cinchonan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinchonan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (serotonergic agonist) AnnotationAssertion( "An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-HT agonist") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptamine agonist") AnnotationAssertion(Annotation( "ChEBI") "serotonergic agonists") AnnotationAssertion(Annotation( "ChEBI") "serotonin agonist") AnnotationAssertion(Annotation( "ChEBI") "serotonin agonists") AnnotationAssertion( "CHEBI:35941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serotonergic agonist") SubClassOf( ) # Class: (neurotransmitter agent) AnnotationAssertion( "A substance used for its pharmacological action on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neurotransmitter agents") AnnotationAssertion( "CHEBI:35942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurotransmitter agent") SubClassOf( ) SubClassOf( ) # Class: (4-oxo monocarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-oxo acid") AnnotationAssertion(Annotation( "ChEBI") "4-oxo monocarboxylic acids") AnnotationAssertion( "CHEBI:35950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-oxo monocarboxylic acid") SubClassOf( ) # Class: (epsilon-amino acid) AnnotationAssertion( "An amino acid in which the amino group is located on the carbon atom at the position epsilon to the carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "epsilon-amino acids") AnnotationAssertion( "CHEBI:35958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epsilon-amino acid") SubClassOf( ) # Class: (sorbic acid) AnnotationAssertion( "A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8O2") AnnotationAssertion( "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)") AnnotationAssertion( "WSWCOQWTEOXDQX-UHFFFAOYSA-N") AnnotationAssertion( "112.12652") AnnotationAssertion( "112.05243") AnnotationAssertion( "[H]C(C)=CC([H])=CC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1741831") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22500-92-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11206806") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexa-2,4-dienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2-butenylidene) acetic acid") AnnotationAssertion(Annotation( "ChEBI") "2,4-Hexadiensaeure") AnnotationAssertion(Annotation( "ChEBI") "2,4-SA") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-hexadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-propenylacrylic acid") AnnotationAssertion(Annotation( "ChEBI") "SA") AnnotationAssertion(Annotation( "ChEBI") "Sorbinsaeure") AnnotationAssertion(Annotation( "ChEBI") "crotylidene acetic acid") AnnotationAssertion( "CHEBI:35962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sorbic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penta-2,4-dienoic acid) AnnotationAssertion( "A pentadienoic acid with the double bonds at positions 2 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6O2") AnnotationAssertion( "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)") AnnotationAssertion( "SDVVLIIVFBKBMG-UHFFFAOYSA-N") AnnotationAssertion( "98.09994") AnnotationAssertion( "98.03678") AnnotationAssertion( "[H]C(C=C)=CC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:626-99-3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "penta-2,4-dienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-butadiene-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "1,3-butadiene-1-carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "2,4-pentadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "but-1,3-diene-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "but-1,3-diene-1-carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "penta-2,4-dienoic acids") AnnotationAssertion( "CHEBI:35964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penta-2,4-dienoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-hydroxy monocarboxylic acid) AnnotationAssertion( "A hydroxy monocarboxylic acid that has a hydroxy group beta to the carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy acid") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy monocarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy acid") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy acids") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy carboxylic acids") AnnotationAssertion( "CHEBI:35969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxy monocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (4-hydroxy monocarboxylic acid) AnnotationAssertion( "A hydroxy monocarboxylic acid which has a hydroxy group located gamma to the carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy monocarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy monocarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hydroxy monocarboxylic acids") AnnotationAssertion( "CHEBI:35970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy monocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (dihydroxy monocarboxylic acid) AnnotationAssertion( "Any hydroxy monocarboxylic acid carrying at least two hydroxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxy monocarboxylic acids") AnnotationAssertion( "CHEBI:35972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxy monocarboxylic acid") SubClassOf( ) # Class: (3-oxo monocarboxylic acid anion) AnnotationAssertion( "An oxo monocarboxylic acid anion having the oxo group located at the 3-position (R = H or organyl group).") AnnotationAssertion( "-1") AnnotationAssertion( "C3H2O3R") AnnotationAssertion( "86.046") AnnotationAssertion( "86.00039") AnnotationAssertion( "C(C([O-])=O)C(*)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxo monocarboxylic acid anions") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo acid") AnnotationAssertion( "CHEBI:35973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diamino acid) AnnotationAssertion( "Any amino acid carrying two amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diamino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bridged compound) AnnotationAssertion( "A polycyclic compound in which two rings have two or more atoms in common.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bridged compounds") AnnotationAssertion( "CHEBI:35990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bridged compound") SubClassOf( ) # Class: (penams) AnnotationAssertion( "Natural and synthetic antibiotics containing the 4-thia-1-azabicyclo[3.2.0]heptan-7-one structure, generally assumed to have the 5R configuration unless otherwise specified.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "penams") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:35992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penams") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (tridecane) AnnotationAssertion( "A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus.") AnnotationAssertion( "0") AnnotationAssertion( "C13H28") AnnotationAssertion( "InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3") AnnotationAssertion( "IIYFAKIEWZDVMP-UHFFFAOYSA-N") AnnotationAssertion( "184.36142") AnnotationAssertion( "184.21910") AnnotationAssertion( "CCCCCCCCCCCCC") AnnotationAssertion( "CHEBI:32901") AnnotationAssertion( "CHEBI:35025") AnnotationAssertion( "CHEBI:46104") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1733089") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-50-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:629-50-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1222217") AnnotationAssertion( "HMDB:HMDB0034284") AnnotationAssertion( "KEGG:C13834") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000001") AnnotationAssertion( "PDBeChem:TRD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23768323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24010324") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1733089") AnnotationAssertion( "Wikipedia:Tridecane") AnnotationAssertion(Annotation( "PDBeChem") "TRIDECANE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tridecane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tridecane") AnnotationAssertion(Annotation( "UniProt") "tridecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]11-CH3") AnnotationAssertion(Annotation( "ChEBI") "Tridekan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tridecane") AnnotationAssertion( "CHEBI:35998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tridecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (docosahexaenoic acid) AnnotationAssertion( "Any C22 polyunsaturated fatty acid containing six double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C22H32O2") AnnotationAssertion( "328.489") AnnotationAssertion( "328.24023") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "docosahexaenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DHA") AnnotationAssertion(Annotation( "ChEBI") "docosahexaenoic acids") AnnotationAssertion( "CHEBI:36005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosahexaenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosapentaenoic acid) AnnotationAssertion( "Any straight-chain, C20 polyunsaturated fatty acid having five C=C double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30O2") AnnotationAssertion( "302.452") AnnotationAssertion( "302.22458") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "icosapentaenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "20:5") AnnotationAssertion(Annotation( "ChEBI") "C20:5") AnnotationAssertion(Annotation( "ChEBI") "eicosapentaenoic acid") AnnotationAssertion(Annotation( "ChEBI") "eicosapentaenoic acids") AnnotationAssertion(Annotation( "ChEBI") "icosapentaenoic acids") AnnotationAssertion( "CHEBI:36006") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosapentaenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (omega-6 fatty acid) AnnotationAssertion( "A family of polyunsaturated fatty acids that have in common a final carbon-carbon double bond in the n-6 position, i.e., the sixth bond from the methyl end of the fatty acid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19035453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19136835") AnnotationAssertion(Annotation( "ChEBI") "omega-6 fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "omega-6 fatty acids") AnnotationAssertion( "CHEBI:36009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-6 fatty acid") SubClassOf( ) SubClassOf( ) # Class: (chloroethanes) AnnotationAssertion( "A chloroalkane that is ethane in which one or more of the hydrogens is replaced by chlorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroethanes") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadec-9-enoic acid) AnnotationAssertion( "An octadecenoic acid with a double bond at C-9.") AnnotationAssertion( "0") AnnotationAssertion( "C18H34O2") AnnotationAssertion( "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)") AnnotationAssertion( "ZQPPMHVWECSIRJ-UHFFFAOYSA-N") AnnotationAssertion( "282.46136") AnnotationAssertion( "282.25588") AnnotationAssertion( "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1726541") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2027-47-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2027-47-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20110887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22908585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23578483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24478215") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1726541") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadec-9-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "18:1, n-9") AnnotationAssertion(Annotation( "ChEBI") "9-octadecenoic acid") AnnotationAssertion(Annotation( "ChEBI") "C18:1, n-9") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(9)-octadecenoic acid") AnnotationAssertion( "CHEBI:36021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadec-9-enoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (stilbenol) AnnotationAssertion( "Any stilbenoid with at least one phenolic group.") AnnotationAssertion(Annotation( "ChEBI") "stilbenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stilbenol") SubClassOf( ) SubClassOf( ) # Class: (butenoate) AnnotationAssertion( "0") AnnotationAssertion( "C4H5O2") AnnotationAssertion( "85.081") AnnotationAssertion( "85.02895") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butenoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenoate") SubClassOf( ) SubClassOf( ) # Class: (antimicrobial drug) AnnotationAssertion( "A drug used to treat or prevent microbial infections.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial drugs") AnnotationAssertion( "CHEBI:36043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimicrobial drug") SubClassOf( ) SubClassOf( ) # Class: (antiviral drug) AnnotationAssertion( "A substance used in the prophylaxis or therapy of virus diseases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-viral drug") AnnotationAssertion(Annotation( "ChEBI") "anti-virus drug") AnnotationAssertion(Annotation( "ChEBI") "antiviral drugs") AnnotationAssertion( "CHEBI:36044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiviral drug") SubClassOf( ) SubClassOf( ) # Class: (antibacterial drug) AnnotationAssertion( "A drug used to treat or prevent bacterial infections.") AnnotationAssertion( "Wikipedia:Antibacterial") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antibacterial drugs") AnnotationAssertion( "CHEBI:36047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibacterial drug") SubClassOf( ) SubClassOf( ) # Class: (acaricide drug) AnnotationAssertion( "A drug used to treat infestations with arthropods of the subclass Acari (mites and ticks).") AnnotationAssertion( "Wikipedia:Acaricide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acaricide drugs") AnnotationAssertion( "CHEBI:36053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acaricide drug") SubClassOf( ) SubClassOf( ) # Class: (benzoate ester) AnnotationAssertion( "Esters of benzoic acid or substituted benzoic acids.") AnnotationAssertion(Annotation( "ChEBI") "benzoate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoate esters") AnnotationAssertion(Annotation( "ChEBI") "benzoic acid esters") AnnotationAssertion( "CHEBI:36054") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy monocarboxylic acid anion) AnnotationAssertion( "Any monocarboxylic acid anion carrying at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "hydroxymonocarboxylic acid anion") AnnotationAssertion(Annotation( "ChEBI") "hydroxymonocarboxylic acid anions") AnnotationAssertion( "CHEBI:36059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxytocic) AnnotationAssertion( "A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients).") AnnotationAssertion(Annotation( "ChEBI") "oxytocic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxytocic agents") AnnotationAssertion(Annotation( "ChEBI") "oxytocic drugs") AnnotationAssertion(Annotation( "ChEBI") "uterine stimulants") AnnotationAssertion( "CHEBI:36063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxytocic") SubClassOf( ) # Class: (taxane) AnnotationAssertion( "0") AnnotationAssertion( "C20H36") AnnotationAssertion( "InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1") AnnotationAssertion( "DKPFODGZWDEEBT-QFIAKTPHSA-N") AnnotationAssertion( "276.49984") AnnotationAssertion( "276.28170") AnnotationAssertion( "[H][C@]12CC[C@@H](C)[C@]([H])(CC[C@]3(C)CCC[C@@H](C)[C@@]3([H])C1)C2(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1605-68-1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "taxane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene") AnnotationAssertion(Annotation( "ChemIDplus") "(4R-(4alpha,4abeta,6alpha,9alpha,10alpha,12aalpha))-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene") AnnotationAssertion( "CHEBI:36064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "taxane") SubClassOf( ) SubClassOf( ) # Class: (prostaglandins Falpha) AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2R2") AnnotationAssertion( "100.11580") AnnotationAssertion( "100.05243") AnnotationAssertion( "O[C@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandins Falpha") SubClassOf( ) # Class: (cholanoid) AnnotationAssertion( "CHEBI:22867") AnnotationAssertion( "CHEBI:50419") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMST04") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "bile acids and derivatives") AnnotationAssertion(Annotation( "ChEBI") "cholanoids") AnnotationAssertion( "CHEBI:36078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholanoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protein) AnnotationAssertion( "A biological macromolecule minimally consisting of one polypeptide chain synthesized at the ribosome.") AnnotationAssertion( "CHEBI:13677") AnnotationAssertion( "CHEBI:14911") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "proteins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trihydroxybenzoate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trihydroxybenzoates") AnnotationAssertion( "CHEBI:36085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxybenzoate") SubClassOf( ) # Class: (cinnamate ester) AnnotationAssertion(Annotation( "ChEBI") "cinnamate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cinnamate esters") AnnotationAssertion( "CHEBI:36087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnamate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic chloride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic chloride salt") AnnotationAssertion(Annotation( "ChEBI") "inorganic chloride salts") AnnotationAssertion(Annotation( "ChEBI") "inorganic chlorides") AnnotationAssertion( "CHEBI:36093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic chloride") SubClassOf( ) SubClassOf( ) # Class: (organic chloride salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic chloride salts") AnnotationAssertion( "CHEBI:36094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic chloride salt") SubClassOf( ) SubClassOf( ) # Class: (cyclohexanecarboxylic acid) AnnotationAssertion( "A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H12O2") AnnotationAssertion( "InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)") AnnotationAssertion( "NZNMSOFKMUBTKW-UHFFFAOYSA-N") AnnotationAssertion( "128.16898") AnnotationAssertion( "128.08373") AnnotationAssertion( "OC(=O)C1CCCCC1") AnnotationAssertion( "CHEBI:23477") AnnotationAssertion( "CHEBI:36082") AnnotationAssertion( "CHEBI:4012") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:970529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-89-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98-89-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-89-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:50010") AnnotationAssertion( "HMDB:HMDB0031342") AnnotationAssertion( "KEGG:C09822") AnnotationAssertion( "KNApSAcK:C00000334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21459409") AnnotationAssertion( "Wikipedia:Cyclohexanecarboxylic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclohexanecarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Cyclohexancarbonsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclohexane-1-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexahydrobenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "carboxycyclohexane") AnnotationAssertion(Annotation( "ChemIDplus") "cyclohexanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cyclohexylcarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cyclohexylformic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cyclohexylmethanoic acid") AnnotationAssertion( "CHEBI:36096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexanecarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlordiazepoxide) AnnotationAssertion( "A benzodiazepine that is 3H-1,4-benzodiazepine 4-oxide substituted by a chloro group at position 7, a phenyl group at position 5 and a methylamino group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14ClN3O") AnnotationAssertion( "InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)") AnnotationAssertion( "ANTSCNMPPGJYLG-UHFFFAOYSA-N") AnnotationAssertion( "299.75500") AnnotationAssertion( "299.08254") AnnotationAssertion( "CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N(=O)C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:550356") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-25-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-25-3") AnnotationAssertion( "DrugBank:DB00475") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:594") AnnotationAssertion( "HMDB:HMDB0014618") AnnotationAssertion( "KEGG:D00267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17049372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19643124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9632243") AnnotationAssertion( "Patent:MY6500040") AnnotationAssertion( "Patent:US2893992") AnnotationAssertion( "Patent:US3122474") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:550356") AnnotationAssertion( "Wikipedia:Chlordiazepoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CDP") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Helogaphen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Libritabs") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Multum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Risolid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Silibrin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tropium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlordiazepoxide") AnnotationAssertion(Annotation( "DrugBank") "chlordiazepoxide base") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlordiazepoxidum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "clopoxide") AnnotationAssertion(Annotation( "ChemIDplus") "methaminodiazepoxide") AnnotationAssertion( "CHEBI:3611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlordiazepoxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromenylium) AnnotationAssertion( "A member of the class of chromenyliums that is chromene with a protonated oxygen.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H7O") AnnotationAssertion( "InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1") AnnotationAssertion( "JPBGLQJDCUZXEF-UHFFFAOYSA-N") AnnotationAssertion( "131.15128") AnnotationAssertion( "131.04914") AnnotationAssertion( "c1ccc2[o+]cccc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1562952") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1562952") AnnotationAssertion( "Wikipedia:Chromenylium#Chromenylium_ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromenylium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzopyrylium") AnnotationAssertion(Annotation( "ChEBI") "chromenium") AnnotationAssertion( "CHEBI:36114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromenylium") SubClassOf( ) # Class: (flavylium) AnnotationAssertion( "A member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H11O") AnnotationAssertion( "InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1") AnnotationAssertion( "NWKFECICNXDNOQ-UHFFFAOYSA-N") AnnotationAssertion( "207.24724") AnnotationAssertion( "207.08044") AnnotationAssertion( "c1ccc(cc1)-c1ccc2ccccc2[o+]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1426787") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:11029-12-2") AnnotationAssertion( "KEGG:C15549") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1426787") AnnotationAssertion( "Wikipedia:Flavylium#Flavylium_ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "flavylium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-phenylchromenylium") AnnotationAssertion( "CHEBI:36121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavylium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopropanecarboxylate) AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O2") AnnotationAssertion( "InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1") AnnotationAssertion( "YMGUBTXCNDTFJI-UHFFFAOYSA-M") AnnotationAssertion( "85.08130") AnnotationAssertion( "85.02950") AnnotationAssertion( "[O-]C(=O)C1CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3537480") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:745858") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopropanecarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic terpene ketone) AnnotationAssertion( "An alicyclic ketone in which the carbocyclic ring structure forms part of a terpene skeleton.") AnnotationAssertion(Annotation( "ChEBI") "cyclic terpene ketone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic terpene ketone") SubClassOf( ) SubClassOf( ) # Class: (alicyclic ketone) AnnotationAssertion( "A cyclic ketone in which the carbocyclic ring structure which may be saturated or unsaturated, but may not be a benzenoid or other aromatic system.") AnnotationAssertion(Annotation( "IUPAC") "alicyclic ketone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alicyclic ketones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alicyclic ketone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorhexidine) AnnotationAssertion( "A bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30Cl2N10") AnnotationAssertion( "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)") AnnotationAssertion( "GHXZTYHSJHQHIJ-UHFFFAOYSA-N") AnnotationAssertion( "505.44700") AnnotationAssertion( "504.20320") AnnotationAssertion( "Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2826432") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-56-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-56-1") AnnotationAssertion( "DrugBank:DB00878") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:597") AnnotationAssertion( "KEGG:C06902") AnnotationAssertion( "KEGG:D07668") AnnotationAssertion( "LINCS:LSM-5633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10848923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11564456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16238008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17602516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24384684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33786648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33805369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33850179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33863402") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2826432") AnnotationAssertion( "VSDB:1779") AnnotationAssertion( "Wikipedia:Chlorhexidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorhexidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide") AnnotationAssertion( "CHEBI:3614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorhexidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopentanones) AnnotationAssertion( "Any alicyclic ketone that consists of a cyclopentane skeleton substituted by at least one oxo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentanones") SubClassOf( ) # Class: (quinone) AnnotationAssertion( "Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included).") AnnotationAssertion( "CHEBI:13684") AnnotationAssertion( "CHEBI:26517") AnnotationAssertion( "Wikipedia:Quinone") AnnotationAssertion(Annotation( "IUPAC") "quinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quinones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chinon") AnnotationAssertion(Annotation( "ChEBI") "quinones") AnnotationAssertion( "CHEBI:36141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinone") SubClassOf( ) # Class: (oxo dicarboxylic acid) AnnotationAssertion( "Any dicarboxylic acid carrying one or more oxo groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo dicarboxylic acids") AnnotationAssertion( "CHEBI:36145") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo dicarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo dicarboxylate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo dicarboxylates") AnnotationAssertion(Annotation( "ChEBI") "oxo-dicarboxylic acid dianion") AnnotationAssertion(Annotation( "ChEBI") "oxo-dicarboxylic acid dianions") AnnotationAssertion( "CHEBI:36147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo dicarboxylate") SubClassOf( ) # Class: (heptenoic acid) AnnotationAssertion( "A C7, medium-chain fatty acid carrying a double bond at any position along the main chain.") AnnotationAssertion( "0") AnnotationAssertion( "C7H12O2") AnnotationAssertion( "128.169") AnnotationAssertion( "128.08373") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25377-46-2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heptenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heptenoic acids") AnnotationAssertion( "CHEBI:36151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heptenoic acid") SubClassOf( ) SubClassOf( ) # Class: (metalloprotoporphyrin) AnnotationAssertion( "A metal--protoporphyrin coordination complex.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metalloprotoporphyrins") AnnotationAssertion( "CHEBI:36158") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metalloprotoporphyrin") SubClassOf( ) SubClassOf( ) # Class: (protoporphyrinate) AnnotationAssertion( "-2") AnnotationAssertion( "C34H32N4O4") AnnotationAssertion( "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-") AnnotationAssertion( "PRFMATRBBQRQBM-UJJXFSCMSA-L") AnnotationAssertion( "560.64244") AnnotationAssertion( "560.24345") AnnotationAssertion( "Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:735458") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "protoporphyrinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ppIX") AnnotationAssertion(Annotation( "ChEBI") "ppIX(2-)") AnnotationAssertion(Annotation( "IUPAC") "protoporphyrinate IX") AnnotationAssertion( "CHEBI:36159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protoporphyrinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hematoporphyrin) AnnotationAssertion( "A dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C34H38N4O6") AnnotationAssertion( "InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-") AnnotationAssertion( "UJKPHYRXOLRVJJ-AMPAVEGJSA-N") AnnotationAssertion( "598.68888") AnnotationAssertion( "598.27913") AnnotationAssertion( "CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3C(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1208096") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:604648") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78957") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14459-29-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3274") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:423149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15581389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17993275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19560444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21282440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21314289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21315138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21447321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21702446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21725592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21769362") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1208096") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78957") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "hematoporphyrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid") AnnotationAssertion(Annotation( "ChEBI") "Haematoporphyrin") AnnotationAssertion(Annotation( "ChemIDplus") "hematoporphyrin IX") AnnotationAssertion( "CHEBI:36162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hematoporphyrin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butenedioate) AnnotationAssertion( "-2") AnnotationAssertion( "C4H2O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2") AnnotationAssertion( "VZCYOOQTPOCHFL-UHFFFAOYSA-L") AnnotationAssertion( "114.05628") AnnotationAssertion( "113.99641") AnnotationAssertion( "[H]C(=C([H])C([O-])=O)C([O-])=O") AnnotationAssertion( "CHEBI:22956") AnnotationAssertion( "CHEBI:22957") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:874013") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "but-2-enedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenedioate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinate ester) AnnotationAssertion( "A carboxylic ester resulting from the esterification of one or both of the carboxy groups of succinic acid. (Succinate ester in which only one of the carboxy groups of succinic acid has been esterified are known as hemisuccinates.)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ergotaman) AnnotationAssertion( "0") AnnotationAssertion( "C25H33N5O") AnnotationAssertion( "InChI=1S/C25H33N5O/c1-28-14-16(10-19-18-4-2-5-20-24(18)17(13-26-20)11-22(19)28)12-27-23-15-30-9-8-29-7-3-6-21(29)25(30)31-23/h2,4-5,10,13,16,21-23,25-27H,3,6-9,11-12,14-15H2,1H3/t16-,21-,22+,23+,25-/m0/s1") AnnotationAssertion( "UDPQLCFGLBGHDF-IZKMSSHQSA-N") AnnotationAssertion( "419.56262") AnnotationAssertion( "419.26851") AnnotationAssertion( "[H][C@@]1(CN2CCN3CCC[C@@]3([H])[C@]2([H])O1)NC[C@H]1CN(C)[C@]2([H])Cc3c[nH]c4cccc(C2=C1)c34") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergotaman") SubClassOf( ) SubClassOf( ) # Class: (cyclobutanedicarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclobutanedicarboxylic acids") AnnotationAssertion( "CHEBI:36186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutanedicarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (chlormezanone) AnnotationAssertion( "A 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide in which a hydrogen at position 2 is substituted by a 4-chlorophenyl group and the hydrogen attached to the nitrogen is substituted by methyl. A non-benzodiazepine muscle relaxant, it was used in the management of anxiety and in the treatment of muscle spasms until being discontinued worldwide by its manufacturer in 1996, due to rare but serious cutaneous reactions.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12ClNO3S") AnnotationAssertion( "InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3") AnnotationAssertion( "WEQAYVWKMWHEJO-UHFFFAOYSA-N") AnnotationAssertion( "273.73600") AnnotationAssertion( "273.02264") AnnotationAssertion( "CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:23033") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-77-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:80-77-3") AnnotationAssertion( "DrugBank:DB01178") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:603") AnnotationAssertion( "KEGG:D00268") AnnotationAssertion( "LINCS:LSM-4356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10191862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10412893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10798243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15897685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3449070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3720548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3768082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6403110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7104168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7758315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9770210") AnnotationAssertion( "Patent:GB815203") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23033") AnnotationAssertion( "Wikipedia:Chlormezanone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-chlorophenyl)-3-methyl-1,3-thiazinan-4-one 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-chlormezanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "chlormethazanone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlormezanona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlormezanone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlormezanone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlormezanonum") AnnotationAssertion( "CHEBI:3619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlormezanone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclobutanedicarboxylate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclobutanedicarboxylates") AnnotationAssertion( "CHEBI:36205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutanedicarboxylate") SubClassOf( ) SubClassOf( ) # Class: (disaccharide) AnnotationAssertion( "A compound in which two monosaccharides are joined by a glycosidic bond.") AnnotationAssertion( "CHEBI:23844") AnnotationAssertion( "CHEBI:4654") AnnotationAssertion( "KEGG:C01911") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Disaccharide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disaccharides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Disaccharid") AnnotationAssertion(Annotation( "ChEBI") "Disacharid") AnnotationAssertion(Annotation( "ChEBI") "disacarido") AnnotationAssertion(Annotation( "IUPAC") "disacaridos") AnnotationAssertion( "CHEBI:36233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disaccharide") SubClassOf( ) # Class: (chenodeoxycholate) AnnotationAssertion( "Conjugate base of chenodeoxycholic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H39O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1") AnnotationAssertion( "RUDATBOHQWOJDD-BSWAIDMHSA-M") AnnotationAssertion( "391.56406") AnnotationAssertion( "391.28538") AnnotationAssertion( "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O") AnnotationAssertion( "CHEBI:13960") AnnotationAssertion( "CHEBI:23093") AnnotationAssertion( "CHEBI:57884") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3703074") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate") AnnotationAssertion(Annotation( "UniProt") "chenodeoxycholate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chenodeoxycholate anion") AnnotationAssertion(Annotation( "ChEBI") "chenodeoxycholate(1-)") AnnotationAssertion( "CHEBI:36234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chenodeoxycholate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bile acid anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bile acid anions") AnnotationAssertion( "CHEBI:36235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bile acid anion") SubClassOf( ) SubClassOf( ) # Class: (cholanic acid) AnnotationAssertion( "A steroid acid that consists of cholane having a carboxy group in place of the methyl group at position 24.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O2") AnnotationAssertion( "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1") AnnotationAssertion( "RPKLZQLYODPWTM-KBMWBBLPSA-N") AnnotationAssertion( "360.57320") AnnotationAssertion( "360.30283") AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25312-65-6") AnnotationAssertion( "Patent:JP2008069152") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13246008") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cholan-24-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholanic acid") SubClassOf( ) # Class: (5beta-cholanic acid) AnnotationAssertion( "0") AnnotationAssertion( "C24H40O2") AnnotationAssertion( "InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1") AnnotationAssertion( "RPKLZQLYODPWTM-LVVAJZGHSA-N") AnnotationAssertion( "360.57320") AnnotationAssertion( "360.30283") AnnotationAssertion( "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3214794") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:546-18-9") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010441") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5beta-cholanic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5beta)-cholan-24-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5beta-cholanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ursocholanic acid") AnnotationAssertion( "CHEBI:36238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta-cholanic acid") SubClassOf( ) SubClassOf( ) # Class: (propanoate ester) AnnotationAssertion( "Any carboxylic ester where the carboxylic acid component is propionic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.071") AnnotationAssertion( "73.02895") AnnotationAssertion( "C(CC)(=O)O*") AnnotationAssertion(Annotation( "ChEBI") "propanoate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a propanoate ester") AnnotationAssertion(Annotation( "ChEBI") "propanoate esters") AnnotationAssertion( "CHEBI:36243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid monoester) AnnotationAssertion( "A monoester of a dicarboxylic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dicarboxylic acid monoesters") AnnotationAssertion( "CHEBI:36244") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid monoester") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5beta-cholanic acids) AnnotationAssertion( "Members of the class of cholanic acids based on a 5beta-cholane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta-cholanic acids") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isocrotonic acid) AnnotationAssertion( "A but-2-enoic acid having a cis- double bond at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-") AnnotationAssertion( "LDHQCZJRKDOVOX-IHWYPQMZSA-N") AnnotationAssertion( "86.08924") AnnotationAssertion( "86.03678") AnnotationAssertion( "[H]\\C(C)=C\\C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1719942") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:503-64-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:503-64-0") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030194") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1719942") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-but-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-2-Butenoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-Crotonic acid") AnnotationAssertion(Annotation( "ChEBI") "(Z)-but-2-enoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-2-Butenoic Acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-Crotonic Acid") AnnotationAssertion(Annotation( "ChEBI") "perisocrotonic acid") AnnotationAssertion( "CHEBI:36253") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isocrotonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isocrotonate) AnnotationAssertion( "A but-2-enoate having a cis- double bond at C-2.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-") AnnotationAssertion( "LDHQCZJRKDOVOX-IHWYPQMZSA-M") AnnotationAssertion( "85.08130") AnnotationAssertion( "85.02950") AnnotationAssertion( "[H]\\C(C)=C\\C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-but-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(Z)-2-butenoate") AnnotationAssertion(Annotation( "ChEBI") "(Z)-crotonate") AnnotationAssertion(Annotation( "ChEBI") "cis-2-butenoate") AnnotationAssertion(Annotation( "ChEBI") "cis-crotonate") AnnotationAssertion( "CHEBI:36254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isocrotonate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (but-2-enoate) AnnotationAssertion( "The conjugate base of but-2-enoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1") AnnotationAssertion( "LDHQCZJRKDOVOX-UHFFFAOYSA-M") AnnotationAssertion( "85.08130") AnnotationAssertion( "85.02950") AnnotationAssertion( "[H]C(C)=CC([O-])=O") AnnotationAssertion( "CHEBI:11530") AnnotationAssertion( "CHEBI:19482") AnnotationAssertion( "CHEBI:36251") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587578") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "but-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-butenoate") AnnotationAssertion( "CHEBI:36258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "but-2-enoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholanic acids) AnnotationAssertion( "CHEBI:23166") AnnotationAssertion( "CHEBI:23211") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholanic acids") SubClassOf( ) SubClassOf( ) # Class: (hexacyanoferrate(4-) salt) AnnotationAssertion(Annotation( "ChEBI") "hexacyanoferrate(4-) salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ferrocyanide salts") AnnotationAssertion(Annotation( "ChEBI") "ferrocyanides") AnnotationAssertion(Annotation( "ChEBI") "hexacyanoferrate(4-) salts") AnnotationAssertion( "CHEBI:36294") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexacyanoferrate(4-) salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexacyanoferrate salt) AnnotationAssertion(Annotation( "ChEBI") "hexacyanoferrate salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexacyanoferrate salts") AnnotationAssertion(Annotation( "ChEBI") "hexacyanoferrates") AnnotationAssertion( "CHEBI:36295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexacyanoferrate salt") SubClassOf( ) # Class: (tricarboxylic acid monoanion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acid monoanions") AnnotationAssertion( "CHEBI:36299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricarboxylic acid monoanion") SubClassOf( ) # Class: (tricarboxylic acid dianion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tricarboxylic acid dianions") AnnotationAssertion( "CHEBI:36300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricarboxylic acid dianion") SubClassOf( ) # Class: (glycosyl alditol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosyl alditol") SubClassOf( ) # Class: (cyclic tetrapyrrole) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "macrocyclic tetrapyrroles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic tetrapyrroles") AnnotationAssertion(Annotation( "ChEBI") "macrocyclic tetrapyrrole") AnnotationAssertion( "CHEBI:36309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic tetrapyrrole") SubClassOf( ) SubClassOf( ) # Class: (glycerophosphocholine) AnnotationAssertion( "The glycerol phosphate ester of a phosphocholine. A nutrient with many different roles in human health.") AnnotationAssertion( "CHEBI:26698") AnnotationAssertion( "CHEBI:35763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8467564") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphocholines") AnnotationAssertion( "CHEBI:36313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophosphocholine") SubClassOf( ) SubClassOf( ) # Class: (glycerophosphoethanolamine) AnnotationAssertion( "CHEBI:26700") AnnotationAssertion( "CHEBI:35765") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphoethanolamines") AnnotationAssertion( "CHEBI:36314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophosphoethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycerophosphoinositol) AnnotationAssertion( "Any glycerophospholipid having the polar alcohol inositol esterified to the phosphate group at the sn-3 position of the glycerol backbone.") AnnotationAssertion( "CHEBI:26040") AnnotationAssertion( "CHEBI:35770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14706866") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GPI") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphoinositols") AnnotationAssertion( "CHEBI:36315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophosphoinositol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecanoid) AnnotationAssertion( "Unsaturated C18 fatty acids and skeletally related compounds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "octadecanoids") AnnotationAssertion( "CHEBI:36326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanoid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tubocuraran) AnnotationAssertion( "0") AnnotationAssertion( "C32H30N2O2") AnnotationAssertion( "InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-27-12-9-23-13-15-33-29(28(23)20-27)18-21-7-10-25(11-8-21)36-31-6-2-4-24-14-16-34-30(19-22)32(24)31/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m0/s1") AnnotationAssertion( "JYUGMJOCKSHVAU-XZWHSSHBSA-N") AnnotationAssertion( "474.59280") AnnotationAssertion( "474.23073") AnnotationAssertion( "[H][C@@]12Cc3ccc(Oc4cccc5CCN[C@]([H])(Cc6cccc(Oc7ccc(CCN1)c2c7)c6)c45)cc3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tubocuraran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tubocuraran") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (HPODE) AnnotationAssertion( "Hydroperoxy-octadecadienoic acids, formed in mammalian cells by peroxidation of linoleic acid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23680403") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HPODEs") AnnotationAssertion( "CHEBI:36329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HPODE") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (local anaesthetic) AnnotationAssertion( "Any member of a group of drugs that reversibly inhibit the propagation of signals along nerves. Wide variations in potency, stability, toxicity, water-solubility and duration of action determine the route used for administration, e.g. topical, intravenous, epidural or spinal block.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "local anaesthetic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lokalanaesthetikum") AnnotationAssertion(Annotation( "ChEBI") "anesthesique local") AnnotationAssertion(Annotation( "ChEBI") "local anaesthetics") AnnotationAssertion(Annotation( "ChEBI") "local anesthetics") AnnotationAssertion( "CHEBI:36333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "local anaesthetic") SubClassOf( ) # Class: (naphthalene-1,3,5-trisulfonic acid) AnnotationAssertion( "0") AnnotationAssertion( "C10H8O9S3") AnnotationAssertion( "InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)") AnnotationAssertion( "INMHJULHWVWVFN-UHFFFAOYSA-N") AnnotationAssertion( "368.36312") AnnotationAssertion( "367.93305") AnnotationAssertion( "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2677842") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6654-64-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalene-1,3,5-trisulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "naphthalene-1,3,5-trisulphonic acid") AnnotationAssertion( "CHEBI:36334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalene-1,3,5-trisulfonic acid") SubClassOf( ) # Class: (trypanocidal drug) AnnotationAssertion( "A drug used to treat or prevent infections caused by protozoal organisms belonging to the suborder Trypanosomatida.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antitrypanosomal agent") AnnotationAssertion(Annotation( "ChEBI") "antitrypanosomal agents") AnnotationAssertion(Annotation( "ChEBI") "antitrypanosomal drug") AnnotationAssertion(Annotation( "ChEBI") "antitrypanosomal drugs") AnnotationAssertion(Annotation( "ChEBI") "trypanocidal drugs") AnnotationAssertion(Annotation( "ChEBI") "trypanocide") AnnotationAssertion(Annotation( "ChEBI") "trypanosomicidal agents") AnnotationAssertion( "CHEBI:36335") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trypanocidal drug") SubClassOf( ) # Class: (naphthalenesulfonic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthalenesulfonic acids") AnnotationAssertion( "CHEBI:36336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenesulfonic acid") SubClassOf( ) SubClassOf( ) # Class: (strychnidine) AnnotationAssertion( "0") AnnotationAssertion( "C21H24N2O") AnnotationAssertion( "InChI=1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/t14-,17-,18-,19-,20-,21+/m0/s1") AnnotationAssertion( "AGRTUYYPROFOFX-ZMUQRAOQSA-N") AnnotationAssertion( "320.42814") AnnotationAssertion( "320.18886") AnnotationAssertion( "[H][C@@]12CCN3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:44534") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "strychnidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strychnidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (lepton) AnnotationAssertion( "Lepton is a fermion that does not experience the strong force (strong interaction). The term is derived from the Greek lambdaepsilonpitauomicronsigma (small, thin).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "leptons") AnnotationAssertion( "CHEBI:36338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lepton") SubClassOf( ) SubClassOf( ) # Class: (baryon) AnnotationAssertion( "Baryon is a fermion that does experience the strong force (strong interaction). The term is derived from the Greek betaalpharhoupsilonsigma (heavy).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "baryons") AnnotationAssertion( "CHEBI:36339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "baryon") SubClassOf( ) SubClassOf( ) # Class: (fermion) AnnotationAssertion( "Particle of half-integer spin quantum number following Fermi-Dirac statistics. Fermions are named after Enrico Fermi.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fermion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fermions") AnnotationAssertion( "CHEBI:36340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fermion") SubClassOf( ) # Class: (subatomic particle) AnnotationAssertion( "A particle smaller than an atom.") AnnotationAssertion( "Wikipedia:Subatomic_particle") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "subatomic particles") AnnotationAssertion( "CHEBI:36342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "subatomic particle") # Class: (composite particle) AnnotationAssertion( "A subatomic particle known to have substructure (i.e. consisting of smaller particles).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "composite particles") AnnotationAssertion( "CHEBI:36343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "composite particle") SubClassOf( ) # Class: (hadron) AnnotationAssertion( "Hadron is a subatomic particle which experiences the strong force.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hadrons") AnnotationAssertion( "CHEBI:36344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hadron") SubClassOf( ) # Class: (nuclear particle) AnnotationAssertion( "A nucleus or any of its constituents in any of their energy states.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nuclear particle") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nuclear particle") SubClassOf( ) # Class: (polyatomic entity) AnnotationAssertion( "Any molecular entity consisting of more than one atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyatomic entities") AnnotationAssertion( "CHEBI:36357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyatomic entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyatomic ion) AnnotationAssertion( "An ion consisting of more than one atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyatomic ions") AnnotationAssertion( "CHEBI:36358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyatomic ion") SubClassOf( ) SubClassOf( ) # Class: (phosphorus oxoacid derivative) AnnotationAssertion(Annotation( "ChEBI") "phosphorus oxoacid derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus oxoacid derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroprocaine) AnnotationAssertion( "Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding.") AnnotationAssertion( "0") AnnotationAssertion( "C13H19ClN2O2") AnnotationAssertion( "InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3") AnnotationAssertion( "VDANGULDQQJODZ-UHFFFAOYSA-N") AnnotationAssertion( "270.75500") AnnotationAssertion( "270.11351") AnnotationAssertion( "CCN(CC)CCOC(=O)c1ccc(N)cc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2808071") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133-16-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:133-16-4") AnnotationAssertion( "DrugBank:DB01161") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:605") AnnotationAssertion( "KEGG:C07877") AnnotationAssertion( "KEGG:D07678") AnnotationAssertion( "Wikipedia:Chloroprocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)ethyl 4-amino-2-chlorobenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroprocaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloroprocaine") AnnotationAssertion(Annotation( "ChEBI") "4-amino-2-chlorobenzoic acid 2-(diethylamino)ethyl ester") AnnotationAssertion(Annotation( "DrugBank") "chloroprocain") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroprocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroprocainum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloroprocaina") AnnotationAssertion( "CHEBI:3636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroprocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphorus oxoacids and derivatives) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorus oxoacids and derivatives") SubClassOf( ) # Class: (phosphorous acid) AnnotationAssertion( "0") AnnotationAssertion( "H3O3P") AnnotationAssertion( "InChI=1S/H3O3P/c1-4(2)3/h1-3H") AnnotationAssertion( "OJMIONKXNSYLSR-UHFFFAOYSA-N") AnnotationAssertion( "81.99578") AnnotationAssertion( "81.98198") AnnotationAssertion( "[H]OP(O[H])O[H]") AnnotationAssertion( "CHEBI:26081") AnnotationAssertion( "CHEBI:29196") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10294-56-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10294-56-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164068") AnnotationAssertion(Annotation( "IUPAC") "phosphorous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydrogen trioxophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidophosphorus") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxophosphoric(3-) acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3PO3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "H3PO3") AnnotationAssertion(Annotation( "IUPAC") "P(OH)3") AnnotationAssertion(Annotation( "IUPAC") "[P(OH)3]") AnnotationAssertion(Annotation( "UniProt") "phosphite") AnnotationAssertion(Annotation( "ChEBI") "phosphorige Saeure") AnnotationAssertion( "CHEBI:36361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphorous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkaline earth salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaline earth salts") AnnotationAssertion( "CHEBI:36364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaline earth salt") SubClassOf( ) SubClassOf( ) # Class: (vindesine) AnnotationAssertion( "0") AnnotationAssertion( "C43H55N5O7") AnnotationAssertion( "InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1") AnnotationAssertion( "HHJUWIANJFBDHT-KOTLKJBCSA-N") AnnotationAssertion( "753.92610") AnnotationAssertion( "753.41015") AnnotationAssertion( "[H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@@H]2C[N@](CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7162300") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53643-48-4") AnnotationAssertion( "DrugBank:DB00309") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (5S,7S,9S)-9-[(2beta,3beta,4beta,5alpha,12beta,19alpha)-3-carbamoyl-3,4-dihydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-15-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine") AnnotationAssertion(Annotation( "ChemIDplus") "3-carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine") AnnotationAssertion(Annotation( "ChemIDplus") "desacetylvinblastine amide") AnnotationAssertion( "CHEBI:36373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vindesine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroquine) AnnotationAssertion( "An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26ClN3") AnnotationAssertion( "InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)") AnnotationAssertion( "WHTVZRBIWZFKQO-UHFFFAOYSA-N") AnnotationAssertion( "319.87200") AnnotationAssertion( "319.18153") AnnotationAssertion( "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:482809") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-05-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-05-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-05-7") AnnotationAssertion( "DrugBank:DB00608") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:607") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:781126") AnnotationAssertion( "HMDB:HMDB0014746") AnnotationAssertion( "KEGG:C07625") AnnotationAssertion( "KEGG:D02366") AnnotationAssertion( "LINCS:LSM-1901") AnnotationAssertion( "PDBeChem:CLQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11198399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17594118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18052874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19426658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23288916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23580861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23635029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23644906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23706562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23852712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23891850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25285162") AnnotationAssertion( "Patent:DE683692") AnnotationAssertion( "Patent:US2233970") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:482809") AnnotationAssertion( "Wikipedia:Chloroquine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Aralen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Artrichin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Bemaphate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Capquin") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorochin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nivaquine B") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Resoquine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Reumachlor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sanoquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroquine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chloroquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chloroquinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloroquina") AnnotationAssertion( "CHEBI:3638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroquine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (emetan) AnnotationAssertion( "0") AnnotationAssertion( "C25H32N2") AnnotationAssertion( "InChI=1S/C25H32N2/c1-2-18-17-27-14-12-20-8-4-6-10-23(20)25(27)16-21(18)15-24-22-9-5-3-7-19(22)11-13-26-24/h3-10,18,21,24-26H,2,11-17H2,1H3/t18-,21-,24+,25-/m0/s1") AnnotationAssertion( "KSQYVPHTTWSOHG-CKBKHPSWSA-N") AnnotationAssertion( "360.53506") AnnotationAssertion( "360.25655") AnnotationAssertion( "[H][C@]1(C[C@@]2([H])NCCc3ccccc23)C[C@]2([H])N(CCc3ccccc23)C[C@@H]1CC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "emetan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emetan") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (strontium dichloride) AnnotationAssertion( "0") AnnotationAssertion( "Cl2Sr") AnnotationAssertion( "InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2") AnnotationAssertion( "AHBGXTDRMVNFER-UHFFFAOYSA-L") AnnotationAssertion( "158.52540") AnnotationAssertion( "157.84332") AnnotationAssertion( "[Cl-].[Cl-].[Sr++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10476-85-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10476-85-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:463924") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "strontium chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "strontium dichloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "SrCl2") AnnotationAssertion( "CHEBI:36383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strontium dichloride") SubClassOf( ) SubClassOf( ) # Class: (strontium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Strontiumsalz") AnnotationAssertion(Annotation( "ChEBI") "Strontiumsalze") AnnotationAssertion(Annotation( "ChEBI") "strontium salts") AnnotationAssertion( "CHEBI:36384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strontium salt") SubClassOf( ) SubClassOf( ) # Class: (dichloroacetic acid) AnnotationAssertion( "An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2Cl2O2") AnnotationAssertion( "InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)") AnnotationAssertion( "JXTHNDFMNIQAHM-UHFFFAOYSA-N") AnnotationAssertion( "128.94148") AnnotationAssertion( "127.94318") AnnotationAssertion( "OC(=O)C(Cl)Cl") AnnotationAssertion( "CHEBI:23695") AnnotationAssertion( "CHEBI:4502") AnnotationAssertion( "CHEBI:49918") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1098596") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-43-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-43-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-43-6") AnnotationAssertion( "DrugBank:DB08809") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:862") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2477") AnnotationAssertion( "KEGG:C11149") AnnotationAssertion( "LINCS:LSM-5314") AnnotationAssertion( "MetaCyc:CPD-9674") AnnotationAssertion( "PDBeChem:TF4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24112699") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098596") AnnotationAssertion( "Wikipedia:Dichloroacetic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dichloroacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-dichloroacetic acid") AnnotationAssertion(Annotation( "PDBeChem") "DICHLORO-ACETIC ACID") AnnotationAssertion(Annotation( "ChEBI") "Dichloressigsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dichloroacetate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bichloracetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dichloracetic acid") AnnotationAssertion( "CHEBI:36386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dichloroacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroalkene) AnnotationAssertion( "A compound derived from an alkene by replacing a hydrogen atom with a chlorine atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chloroalkenes") AnnotationAssertion( "CHEBI:36387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroalkene") SubClassOf( ) SubClassOf( ) # Class: (saturated organic heterocyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "saturated heterocyclic parent hydride") AnnotationAssertion(Annotation( "ChEBI") "saturated heterocyclic parent hydrides") AnnotationAssertion(Annotation( "ChEBI") "saturated organic heterocyclic parents") AnnotationAssertion( "CHEBI:36388") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated organic heterocyclic parent") SubClassOf( ) # Class: (saturated organic heteromonocyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "saturated heteromonocyclic parent hydride") AnnotationAssertion(Annotation( "ChEBI") "saturated heteromonocyclic parent hydrides") AnnotationAssertion(Annotation( "ChEBI") "saturated organic heteromonocyclic parents") AnnotationAssertion( "CHEBI:36389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated organic heteromonocyclic parent") SubClassOf( ) SubClassOf( ) # Class: (chlorothiazide) AnnotationAssertion( "4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6ClN3O4S2") AnnotationAssertion( "InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)") AnnotationAssertion( "JBMKAUGHUNFTOL-UHFFFAOYSA-N") AnnotationAssertion( "295.72300") AnnotationAssertion( "294.94883") AnnotationAssertion( "NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl") AnnotationAssertion( "CHEBI:162615") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1084805") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-94-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-94-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-94-6") AnnotationAssertion( "DrugBank:DB00880") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:609") AnnotationAssertion( "KEGG:C07461") AnnotationAssertion( "KEGG:D00519") AnnotationAssertion( "LINCS:LSM-5942") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2160536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3712385") AnnotationAssertion( "Patent:US2809194") AnnotationAssertion( "Wikipedia:Chlorothiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorothiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "6-Chloro-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[1,2,4]thiadiazine-7-sulfonic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorothiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorothiazidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorotiazida") AnnotationAssertion( "CHEBI:3640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorothiazide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cycloalkadiene) AnnotationAssertion( "An unsaturated monocyclic hydrocarbon having two endocyclic double bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkadiene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkadienes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycloalkadiene") SubClassOf( ) # Class: (cycloalkatriene) AnnotationAssertion( "An unsaturated monocyclic hydrocarbon having three endocyclic double bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkatriene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cycloalkatrienes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycloalkatriene") SubClassOf( ) # Class: (monocyclic olefin) AnnotationAssertion( "A monocyclic hydrocarbon having any number of double bonds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocyclic olefins") AnnotationAssertion( "CHEBI:36403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocyclic olefin") SubClassOf( ) # Class: (chlorotrianisene) AnnotationAssertion( "0") AnnotationAssertion( "C23H21ClO3") AnnotationAssertion( "InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3") AnnotationAssertion( "BFPSDSIWYFKGBC-UHFFFAOYSA-N") AnnotationAssertion( "380.86374") AnnotationAssertion( "380.11792") AnnotationAssertion( "COc1ccc(cc1)C(Cl)=C(c1ccc(OC)cc1)c1ccc(OC)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1891845") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:569-57-3") AnnotationAssertion( "DrugBank:DB00269") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:610") AnnotationAssertion( "KEGG:D00269") AnnotationAssertion( "LINCS:LSM-5411") AnnotationAssertion( "Patent:GB561508") AnnotationAssertion( "Patent:US2430891") AnnotationAssertion( "Wikipedia:Chlorotrianisene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Chloortrianisestrol") AnnotationAssertion(Annotation( "DrugBank") "Chlorestrolo") AnnotationAssertion(Annotation( "DrugBank") "Chlorotrianisine") AnnotationAssertion(Annotation( "DrugBank") "Chlorotrianizen") AnnotationAssertion(Annotation( "DrugBank") "Chlortrianisen") AnnotationAssertion(Annotation( "DrugBank") "Chlortrianisestrol") AnnotationAssertion(Annotation( "DrugBank") "Chlortrianisoestrolum") AnnotationAssertion(Annotation( "DrugBank") "Chlortrianizen") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "chlorotrianisene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "chlorotrianisenum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clorotrianiseno") AnnotationAssertion( "CHEBI:3641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorotrianisene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anabolic agent) AnnotationAssertion( "A compound which stimulates anabolism and inhibits catabolism. Anabolic agents stimulate the development of muscle mass, strength, and power.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anabolic agent") SubClassOf( ) # Class: (mancude organic heterotricyclic parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mancude organic heterotricyclic parents") AnnotationAssertion(Annotation( "ChEBI") "mancude-ring organic heterotricyclic parents") AnnotationAssertion( "CHEBI:36416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mancude organic heterotricyclic parent") SubClassOf( ) SubClassOf( ) # Class: (chlorphenesin) AnnotationAssertion( "Glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11ClO3") AnnotationAssertion( "InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2") AnnotationAssertion( "MXOAEAUPQDYUQM-UHFFFAOYSA-N") AnnotationAssertion( "202.63500") AnnotationAssertion( "202.03967") AnnotationAssertion( "OCC(O)COc1ccc(Cl)cc1") AnnotationAssertion( "CHEBI:480431") AnnotationAssertion( "CHEBI:704618") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2210845") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104-29-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:104-29-0") AnnotationAssertion( "DrugBank:DB00856") AnnotationAssertion( "KEGG:C07928") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17178228") AnnotationAssertion( "Patent:GB628497") AnnotationAssertion( "Patent:US2468423") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2210845") AnnotationAssertion( "Wikipedia:Chlorphenesin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4-chlorophenoxy)propane-1,2-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorphenesin") AnnotationAssertion(Annotation( "ChEMBL") "chlorphenesin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-(4-chlorophenoxy)-1,2-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-chlorophenoxy)-1,2-propanediol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(p-chlorophenoxy)propane-1,2-diol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorphenesin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorphenesine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorphenesinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorfenesina") AnnotationAssertion(Annotation( "ChemIDplus") "glycerol alpha-p-chlorophenyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-chlorophenyl-alpha-glyceryl ether") AnnotationAssertion( "CHEBI:3642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorphenesin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acridine) AnnotationAssertion( "A polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C13H9N") AnnotationAssertion( "InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H") AnnotationAssertion( "DZBUGLKDJFMEHC-UHFFFAOYSA-N") AnnotationAssertion( "179.21730") AnnotationAssertion( "179.07350") AnnotationAssertion( "c1ccc2nc3ccccc3cc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:120200") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:260-94-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:260-94-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:143403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11924543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24416442") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:120200") AnnotationAssertion( "Wikipedia:Acridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-azaanthracene") AnnotationAssertion(Annotation( "ChemIDplus") "2,3,5,6-dibenzopyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-benzoquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "9-azaanthracene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Akridin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acrydine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzo[b]quinoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dibenzo[b,e]pyridine") AnnotationAssertion( "CHEBI:36420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (angelic acid) AnnotationAssertion( "The (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2") AnnotationAssertion( "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-") AnnotationAssertion( "UIERETOOQGIECD-ARJAWSKDSA-N") AnnotationAssertion( "100.11582") AnnotationAssertion( "100.05243") AnnotationAssertion( "[H]\\C(C)=C(/C)C(O)=O") AnnotationAssertion( "CHEBI:181829") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720302") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:565-63-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:565-63-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1420216") AnnotationAssertion( "HMDB:HMDB0029608") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:720485") AnnotationAssertion( "Patent:US4613680") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720302") AnnotationAssertion( "Wikipedia:Angelic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-2-methylbut-2-enoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Angelic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-2-methylcrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-2Z-butenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-methylisocrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "Angelicasaeure") AnnotationAssertion(Annotation( "ChEBI") "Angelikasaeure") AnnotationAssertion(Annotation( "ChEBI") "Z-2-methyl-2-butenoic acid") AnnotationAssertion(Annotation( "ChEBI") "Z-2-methylcrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "acide angelique") AnnotationAssertion(Annotation( "ChEBI") "acido angelico") AnnotationAssertion(Annotation( "ChEBI") "alpha-methylisocrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-2,3-dimethylacrylic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-2-dimethylcrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "cis-2-methyl-2-butenoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-2-methyl-2-butenoic acid") AnnotationAssertion( "CHEBI:36431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angelic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-methylbut-2-enoic acid) AnnotationAssertion( "A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2") AnnotationAssertion( "InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)") AnnotationAssertion( "UIERETOOQGIECD-UHFFFAOYSA-N") AnnotationAssertion( "100.11582") AnnotationAssertion( "100.05243") AnnotationAssertion( "[H]C(C)=C(C)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8541120") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13201-46-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13201-46-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:217675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7558511") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8541120") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylbut-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-dimethylacrylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-butenoic acid") AnnotationAssertion(Annotation( "ChEBI") "2-methylcrotonic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylcrotonic acid") AnnotationAssertion(Annotation( "ChEBI") "methylmethacrylic acid") AnnotationAssertion(Annotation( "ChEBI") "tiglic acid") AnnotationAssertion( "CHEBI:36432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methylbut-2-enoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecatrienoate) AnnotationAssertion( "A C18, straight-chain, unsaturated long-chain fatty acid anion and the conjugate base of its corresponding octadecatrienoic acid, formed by deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H29O2") AnnotationAssertion( "277.4234") AnnotationAssertion( "277.21676") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecatrienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Octadecatrienoat") AnnotationAssertion(Annotation( "ChEBI") "octadecatrienoates") AnnotationAssertion( "CHEBI:36434") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecatrienoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carprofen) AnnotationAssertion( "Propanoic acid in which one of the methylene hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. A non-steroidal anti-inflammatory drug, it is no longer used in human medicine but is still used for treatment of arthritis in elderly dogs.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12ClNO2") AnnotationAssertion( "InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)") AnnotationAssertion( "PUXBGTOOZJQSKH-UHFFFAOYSA-N") AnnotationAssertion( "273.71400") AnnotationAssertion( "273.05566") AnnotationAssertion( "CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:487098") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53716-49-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53716-49-7") AnnotationAssertion( "DrugBank:DB00821") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:518") AnnotationAssertion( "KEGG:C18364") AnnotationAssertion( "KEGG:D03410") AnnotationAssertion( "LINCS:LSM-1350") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11262075") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15974585") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17181139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21561314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6884551") AnnotationAssertion( "Patent:DE2337340") AnnotationAssertion( "Patent:US3896145") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:487098") AnnotationAssertion( "VSDB:1788") AnnotationAssertion( "Wikipedia:Carprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(6-chloro-9H-carbazol-2-yl)propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-6-chloro-alpha-methylcarbazole-2-acetic acid") AnnotationAssertion(Annotation( "ChEMBL") "(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid") AnnotationAssertion(Annotation( "ChEMBL") "2-(6-Chloro-9H-carbazol-2-yl)-propionic acid") AnnotationAssertion(Annotation( "ChEBI") "6-chloro-alpha-methyl-9H-carbazole-2-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carprofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carprofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carprofeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carprofenum") AnnotationAssertion( "CHEBI:364453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polycyclic ether) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polycyclic ethers") AnnotationAssertion( "CHEBI:36468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic ether") SubClassOf( ) SubClassOf( ) # Class: (chlorpromazine) AnnotationAssertion( "A substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19ClN2S") AnnotationAssertion( "InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3") AnnotationAssertion( "ZPEIMTDSQAKGNT-UHFFFAOYSA-N") AnnotationAssertion( "318.86400") AnnotationAssertion( "318.09575") AnnotationAssertion( "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:289793") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-53-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-53-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-53-3") AnnotationAssertion( "DrugBank:DB00477") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:621") AnnotationAssertion( "HMDB:HMDB0014620") AnnotationAssertion( "KEGG:C06906") AnnotationAssertion( "KEGG:D00270") AnnotationAssertion( "LINCS:LSM-4017") AnnotationAssertion( "PDBeChem:Z80") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14354584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14404586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15170372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16653219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2427628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7192992") AnnotationAssertion( "Patent:US2645640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:289793") AnnotationAssertion( "Wikipedia:Chlorpromazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorpromazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine") AnnotationAssertion(Annotation( "IUPHAR") "3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aminazine") AnnotationAssertion(Annotation( "ChemIDplus") "CPZ") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chlorderazin") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Chloropromazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chlorpromados") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Contomin") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Largactil") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-dimethylaminopropyl)-3-chlorophenothiazine") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Thorazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorpromazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorpromazinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorpromazina") AnnotationAssertion( "CHEBI:3647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorpromazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleanane) AnnotationAssertion( "0") AnnotationAssertion( "C30H52") AnnotationAssertion( "InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1") AnnotationAssertion( "VCNKUCWWHVTTBY-KQCVGMHHSA-N") AnnotationAssertion( "412.73388") AnnotationAssertion( "412.40690") AnnotationAssertion( "[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(C)(C)C[C@@]21[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3140799") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oleanane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleanane") SubClassOf( ) SubClassOf( ) # Class: (galactosylceramide) AnnotationAssertion( "Any of the cerebrosides in which the monosaccharide head group is galactose.") AnnotationAssertion( "0") AnnotationAssertion( "C10H17NO8R2") AnnotationAssertion( "279.244") AnnotationAssertion( "279.09542") AnnotationAssertion( "[C@H]([C@@H](*)O)(NC(=O)*)COC1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO") AnnotationAssertion( "CHEBI:13641") AnnotationAssertion( "KEGG:C02686") AnnotationAssertion( "KEGG:G11121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16758576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17855742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2088646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23065187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23446636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23650721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25947378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26058499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26907993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27786470") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cerebroside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Galactosyl-N-acylsphingosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Galactosylceramide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Galactocerebroside") AnnotationAssertion(Annotation( "UniProt") "a D-galactosylceramide") AnnotationAssertion(Annotation( "ChEBI") "galactocerebroside") AnnotationAssertion(Annotation( "ChEBI") "galactocerebrosides") AnnotationAssertion(Annotation( "ChEBI") "galactosylceramides") AnnotationAssertion( "CHEBI:36498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galactosylceramide") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (chlorpropamide) AnnotationAssertion( "An N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13ClN2O3S") AnnotationAssertion( "InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)") AnnotationAssertion( "RKWGIWYCVPQPMF-UHFFFAOYSA-N") AnnotationAssertion( "276.74000") AnnotationAssertion( "276.03354") AnnotationAssertion( "CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1") AnnotationAssertion( "CHEBI:108516") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2218363") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-20-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:94-20-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:94-20-2") AnnotationAssertion( "DrugBank:DB00672") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:622") AnnotationAssertion( "HMDB:HMDB0014810") AnnotationAssertion( "KEGG:D00271") AnnotationAssertion( "LINCS:LSM-6695") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2657066") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3806586") AnnotationAssertion( "Patent:GB853555") AnnotationAssertion( "Patent:US3349124") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2218363") AnnotationAssertion( "Wikipedia:Chlorpropamide") AnnotationAssertion(Annotation( "ChEMBL") "CHLORPROPAMIDE") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(p-chlorobenzenesulfonyl)-3-propylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(p-chlorophenylsulfonyl)-3-propylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-propyl-3-(p-chlorobenzenesulfonyl)urea") AnnotationAssertion(Annotation( "ChEMBL") "4-chloro-N-((propylamino)carbonyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChEMBL") "4-chloro-N-[(propylamino)carbonyl]benzenesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(4-chlorophenylsulfonyl)-N'-propylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(p-chlorobenzenesulfonyl)-N'-propylurea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorpropamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorpropamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorpropamidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorpropamida") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-propyl-N'-(p-chlorobenzenesulfonyl)urea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-propyl-N'-p-chlorophenylsulfonylcarbamide") AnnotationAssertion( "CHEBI:3650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorpropamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorprothixene) AnnotationAssertion( "0") AnnotationAssertion( "C18H18ClNS") AnnotationAssertion( "InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3") AnnotationAssertion( "WSPOMRSOLSGNFJ-UHFFFAOYSA-N") AnnotationAssertion( "315.86000") AnnotationAssertion( "315.08485") AnnotationAssertion( "[H]C(CCN(C)C)=C1c2ccccc2Sc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:89898") AnnotationAssertion( "DrugBank:DB01239") AnnotationAssertion( "HMDB:HMDB0015369") AnnotationAssertion( "KEGG:C07953") AnnotationAssertion( "KEGG:D00790") AnnotationAssertion( "LINCS:LSM-3310") AnnotationAssertion( "Patent:GB829763") AnnotationAssertion( "Patent:US3046283") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorprothixene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Alpha-Chlorprothixene") AnnotationAssertion(Annotation( "DrugBank") "Chlorprothixen") AnnotationAssertion(Annotation( "DrugBank") "Chlorprothixine") AnnotationAssertion(Annotation( "DrugBank") "Chlorprotixen") AnnotationAssertion(Annotation( "DrugBank") "Chlorprotixene") AnnotationAssertion(Annotation( "DrugBank") "Chlorprotixine") AnnotationAssertion(Annotation( "DrugBank") "Chlothixen") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "chlorprothixene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "chlorprothixenum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clorprotixeno") AnnotationAssertion( "CHEBI:3651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorprothixene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guaiane) AnnotationAssertion( "0") AnnotationAssertion( "C15H28") AnnotationAssertion( "InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1") AnnotationAssertion( "QAQCPAHQVOKALN-RMEBNNNOSA-N") AnnotationAssertion( "208.38282") AnnotationAssertion( "208.21910") AnnotationAssertion( "[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2038180") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guaiane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene") AnnotationAssertion(Annotation( "IUPAC") "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene") AnnotationAssertion( "CHEBI:36524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guaiane") SubClassOf( ) SubClassOf( ) # Class: (cedrane) AnnotationAssertion( "0") AnnotationAssertion( "C15H26") AnnotationAssertion( "InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1") AnnotationAssertion( "JJTQQGNEXQKQRF-BIGJJFBESA-N") AnnotationAssertion( "206.36694") AnnotationAssertion( "206.20345") AnnotationAssertion( "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3194876") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13567-54-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cedrane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-cedrane") AnnotationAssertion( "CHEBI:36530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cedrane") SubClassOf( ) SubClassOf( ) # Class: (kaurane) AnnotationAssertion( "0") AnnotationAssertion( "C20H34") AnnotationAssertion( "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1") AnnotationAssertion( "IVZWRQBQDVHDNG-XWIHJEQYSA-N") AnnotationAssertion( "274.48396") AnnotationAssertion( "274.26605") AnnotationAssertion( "[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6791834") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "kaurane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kaurane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorthalidone) AnnotationAssertion( "0") AnnotationAssertion( "C14H11ClN2O4S") AnnotationAssertion( "InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)") AnnotationAssertion( "JIVPVXMEBJLZRO-UHFFFAOYSA-N") AnnotationAssertion( "338.76600") AnnotationAssertion( "338.01281") AnnotationAssertion( "NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:312295") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-36-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-36-1") AnnotationAssertion( "DrugBank:DB00310") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:625") AnnotationAssertion( "KEGG:D00272") AnnotationAssertion( "LINCS:LSM-1417") AnnotationAssertion( "Wikipedia:Chlorthalidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorthalidone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline") AnnotationAssertion(Annotation( "ChemIDplus") "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlortalidone") AnnotationAssertion(Annotation( "ChemIDplus") "chlorphthalidolone") AnnotationAssertion(Annotation( "ChemIDplus") "phthalamodine") AnnotationAssertion(Annotation( "ChemIDplus") "phthalamudine") AnnotationAssertion( "CHEBI:3654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorthalidone") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ent-kaurane) AnnotationAssertion( "0") AnnotationAssertion( "C20H34") AnnotationAssertion( "InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1") AnnotationAssertion( "IVZWRQBQDVHDNG-KUIXFMFUSA-N") AnnotationAssertion( "274.48396") AnnotationAssertion( "274.26605") AnnotationAssertion( "[H][C@]12CC[C@]34C[C@H](C)[C@H](CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2043842") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-kaurane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorzoxazone) AnnotationAssertion( "A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm.") AnnotationAssertion( "0") AnnotationAssertion( "C7H4ClNO2") AnnotationAssertion( "InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)") AnnotationAssertion( "TZFWDZFKRBELIQ-UHFFFAOYSA-N") AnnotationAssertion( "169.56500") AnnotationAssertion( "168.99306") AnnotationAssertion( "Oc1nc2cc(Cl)ccc2o1") AnnotationAssertion( "CHEBI:47330") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:638882") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95-25-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:95-25-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:95-25-0") AnnotationAssertion( "DrugBank:DB00356") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:626") AnnotationAssertion( "HMDB:HMDB0014500") AnnotationAssertion( "KEGG:C07931") AnnotationAssertion( "KEGG:D00771") AnnotationAssertion( "LINCS:LSM-6011") AnnotationAssertion( "PDBeChem:CLW") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10640318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11727787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12437348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16763012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16859676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17621748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21195386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23975871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24210069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25815637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6631711") AnnotationAssertion( "Patent:US2895877") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:638882") AnnotationAssertion( "Wikipedia:Chlorzoxazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-1,3-benzoxazol-2-ol") AnnotationAssertion(Annotation( "PDBeChem") "CHLORZOXAZONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorzoxazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-5-chlorobenzoxazole") AnnotationAssertion(Annotation( "ChEBI") "5-chloro-2(3H)-benzoxazolone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-chloro-2-benzoxazolinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-chloro-2-benzoxazolol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-chloro-2-benzoxazolone") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-2-hydroxybenzoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "5-chlorobenzoxazolidone") AnnotationAssertion(Annotation( "ChEBI") "5-chlorobenzoxazolin-2-one") AnnotationAssertion(Annotation( "DrugBank") "chlorzoxane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorzoxazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorzoxazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorzoxazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorzoxazonum") AnnotationAssertion( "CHEBI:3655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorzoxazone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sorbate) AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O2") AnnotationAssertion( "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1") AnnotationAssertion( "WSWCOQWTEOXDQX-UHFFFAOYSA-M") AnnotationAssertion( "111.11858") AnnotationAssertion( "111.04515") AnnotationAssertion( "[H]C(C)=CC([H])=CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3931312") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexa-2,4-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexa-2,4-dienoate") AnnotationAssertion( "CHEBI:36550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sorbate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc oxide) AnnotationAssertion( "0") AnnotationAssertion( "OZn") AnnotationAssertion( "InChI=1S/O.Zn") AnnotationAssertion( "XLOMVQKBTHCTTD-UHFFFAOYSA-N") AnnotationAssertion( "81.38940") AnnotationAssertion( "79.92406") AnnotationAssertion( "O=[Zn]") AnnotationAssertion( "CHEBI:30186") AnnotationAssertion( "CHEBI:32311") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1314-13-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1314-13-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4240") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:13738") AnnotationAssertion( "KEGG:D01170") AnnotationAssertion( "PPDB:1321") AnnotationAssertion( "Wikipedia:Zinc_Oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Zinkoxid") AnnotationAssertion(Annotation( "IUPAC") "ZnO") AnnotationAssertion(Annotation( "ChEBI") "oxido de cinc") AnnotationAssertion(Annotation( "ChEBI") "oxyde de zinc") AnnotationAssertion( "CHEBI:36560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc oxide") SubClassOf( ) # Class: (main-group coordination entity) AnnotationAssertion( "A coordination entity in which the central atom to which the ligands are attached comes from groups 1, 2, 13, 14, 15, 16, 17, or 18 of the periodic table.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "main group coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "main-group coordination entities") AnnotationAssertion( "CHEBI:36562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "main-group coordination entity") SubClassOf( ) SubClassOf( ) # Class: (zinc group coordination entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc group coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "zinc group coordination entities") AnnotationAssertion( "CHEBI:36563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc group coordination entity") SubClassOf( ) SubClassOf( ) # Class: (zinc coordination entity) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "zinc coordination entities") AnnotationAssertion( "CHEBI:36566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc coordination entity") SubClassOf( ) SubClassOf( ) # Class: (pyrithione) AnnotationAssertion( "A pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent.") AnnotationAssertion( "0") AnnotationAssertion( "C5H5NOS") AnnotationAssertion( "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H") AnnotationAssertion( "YBBJKCMMCRQZMA-UHFFFAOYSA-N") AnnotationAssertion( "127.16400") AnnotationAssertion( "127.00918") AnnotationAssertion( "On1ccccc1=S") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109936") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1121-30-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:913415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19967345") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109936") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxypyridine-2(1H)-thione") AnnotationAssertion(Annotation( "ChemIDplus") "pyrithione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxy-2-pyridinethione") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxyl-1H-pyridine-2-thione") AnnotationAssertion(Annotation( "ChEBI") "1-hydroxypyridine-2-thione") AnnotationAssertion( "CHEBI:36578") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrithione") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridine-2-thiol N-oxide) AnnotationAssertion( "0") AnnotationAssertion( "C5H5NOS") AnnotationAssertion( "InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H") AnnotationAssertion( "FGVVTMRZYROCTH-UHFFFAOYSA-N") AnnotationAssertion( "127.16400") AnnotationAssertion( "127.00918") AnnotationAssertion( "[O-][n+]1ccccc1S") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906983") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1121-31-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1121-31-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3508") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-2-thiol 1-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "pyridine-2-thiol N-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-oxido-2-pyridinyl hydrosulfide") AnnotationAssertion(Annotation( "ChemIDplus") "2-mercaptopyridine monoxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-mercaptopyridine-N-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "2-pyridinethiol, 1-oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pyridine-2-thiol-1-oxide") AnnotationAssertion( "CHEBI:36584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridine-2-thiol N-oxide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbonyl compound) AnnotationAssertion( "Any compound containing the carbonyl group, C=O. The term is commonly used in the restricted sense of aldehydes and ketones, although it actually includes carboxylic acids and derivatives.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbonyl compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonyl compound") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic oxo compound) AnnotationAssertion( "Organic compounds containing an oxygen atom, =O, doubly bonded to carbon or another element.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxo compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic oxo compounds") AnnotationAssertion( "CHEBI:36587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic oxo compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrrolidin-2-one) AnnotationAssertion( "The simplest member of the class of pyrrolidin-2-ones, consisting of pyrrolidine in which the hydrogens at position 2 are replaced by an oxo group. The lactam arising by the formal intramolecular condensation of the amino and carboxy groups of gamma-aminobutyric acid (GABA).") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO") AnnotationAssertion( "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)") AnnotationAssertion( "HNJBEVLQSNELDL-UHFFFAOYSA-N") AnnotationAssertion( "85.10450") AnnotationAssertion( "85.05276") AnnotationAssertion( "O=C1CCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:105241") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:616-45-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:616-45-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49671") AnnotationAssertion( "HMDB:HMDB0002039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10332870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10403220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10840398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16321482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22113027") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:105241") AnnotationAssertion( "Wikipedia:2-Pyrrolidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrrolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-azacyclopentan-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-ketopyrrolidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-oxopyrrolidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-pyrrolidinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-pyrrolidone") AnnotationAssertion(Annotation( "ChemIDplus") "4-aminobutyric acid lactam") AnnotationAssertion(Annotation( "HMDB") "Butyrolactam") AnnotationAssertion(Annotation( "HMDB") "Pyrrolidinone") AnnotationAssertion(Annotation( "HMDB") "Pyrrolidone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-pyrrolidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-pyrrolidone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-aminobutyric acid lactam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-aminobutyric lactam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-butyrolactam") AnnotationAssertion( "CHEBI:36592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidin-2-one") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metal carbonyl) AnnotationAssertion( "A coordination entity that is coordination complex of a metals with one or more carbon monoxide ligands.") AnnotationAssertion( "Wikipedia:Metal_carbonyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "metal carbonyls") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metal carbonyls") AnnotationAssertion( "CHEBI:36604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal carbonyl") SubClassOf( ) # Class: (acid anhydride) AnnotationAssertion( "Compounds consisting of two acyl groups bonded to the same oxygen atom acyl-O-acyl.") AnnotationAssertion(Annotation( "IUPAC") "acid anhydride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acid anhydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acid anhydrides") AnnotationAssertion(Annotation( "ChEBI") "anhydride d'acide") AnnotationAssertion( "CHEBI:36606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acid anhydride") SubClassOf( ) # Class: (cyclic acid anhydride) AnnotationAssertion( "Acid anhydrides derived by loss of water between two oxoacid functions RkE(=O)l(OH)m (l =/= 0) (carboxylic, sulfonic, etc.) in the same molecule so as to close a ring.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclic acid anhydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic acid anhydrides") AnnotationAssertion(Annotation( "IUPAC") "cyclic anhydrides") AnnotationAssertion( "CHEBI:36607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic acid anhydride") SubClassOf( ) # Class: (acyclic acid anhydride) AnnotationAssertion(Annotation( "ChEBI") "acyclic acid anhydride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acyclic acid anhydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic acid anhydrides") AnnotationAssertion(Annotation( "IUPAC") "acyclic anhydrides") AnnotationAssertion( "CHEBI:36608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic acid anhydride") SubClassOf( ) # Class: (cyclic dicarboxylic anhydride) AnnotationAssertion( "An acid anhydride derived by loss of water between two carboxylic groups in the same molecule so as to close a ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic carboxylic acid anhydrides") AnnotationAssertion(Annotation( "ChEBI") "cyclic carboxylic anhydride") AnnotationAssertion(Annotation( "ChEBI") "cyclic dicarboxylic anhydrides") AnnotationAssertion( "CHEBI:36609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic dicarboxylic anhydride") SubClassOf( ) SubClassOf( ) # Class: (acetic anhydride) AnnotationAssertion( "An acyclic carboxylic anhydride derived from acetic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O3") AnnotationAssertion( "InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3") AnnotationAssertion( "WFDIJRYMOXRFFG-UHFFFAOYSA-N") AnnotationAssertion( "102.08864") AnnotationAssertion( "102.03169") AnnotationAssertion( "CC(=O)OC(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:385737") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-24-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-24-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26415") AnnotationAssertion( "HMDB:HMDB0031646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25704707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25857991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26139873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26256347") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:385737") AnnotationAssertion( "Wikipedia:Acetic_anhydride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetic anhydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(CH3CO)2O") AnnotationAssertion(Annotation( "ChEBI") "(MeCO)2O") AnnotationAssertion(Annotation( "ChEBI") "Ac2O") AnnotationAssertion(Annotation( "ChEBI") "Essigsaeureanhydrid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetanhydride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetic acid anhydride") AnnotationAssertion(Annotation( "HMDB") "acetyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "acetyl oxide") AnnotationAssertion(Annotation( "ChEBI") "anhydride acetique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethanoic anhydrate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethanoic anhydride") AnnotationAssertion( "CHEBI:36610") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetic anhydride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triterpenoid) AnnotationAssertion( "Any terpenoid derived from a triterpene. The term includes compounds in which the C30 skeleton of the parent triterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).") AnnotationAssertion( "CHEBI:27151") AnnotationAssertion( "CHEBI:9748") AnnotationAssertion( "KEGG:C06085") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triterpenoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triterpenoides") AnnotationAssertion(Annotation( "ChEBI") "triterpenoids") AnnotationAssertion( "CHEBI:36615") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinoxaline) AnnotationAssertion( "A naphthyridine in which the nitrogens are at positions 1 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6N2") AnnotationAssertion( "InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H") AnnotationAssertion( "XSCHRSMBECNVNS-UHFFFAOYSA-N") AnnotationAssertion( "130.14672") AnnotationAssertion( "130.05310") AnnotationAssertion( "c1ccc2nccnc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109351") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-19-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-19-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-19-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82755") AnnotationAssertion( "KEGG:C18575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16406213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24328679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24476762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27349448") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109351") AnnotationAssertion( "Wikipedia:Quinoxaline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quinoxaline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-benzodiazine") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-diazanaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-naphthyridine") AnnotationAssertion(Annotation( "ChEBI") "Chinoxalin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzo[a]pyrazine") AnnotationAssertion(Annotation( "ChemIDplus") "benzoparadiazine") AnnotationAssertion(Annotation( "ChEBI") "benzopyrazine") AnnotationAssertion( "CHEBI:36616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoxaline") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzimidazole) AnnotationAssertion( "A mancude organic heterobicyclic parent that is a heterocyclic organic compound comprising fused benzene and imidazole rings.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6N2") AnnotationAssertion( "118.136") AnnotationAssertion( "118.05310") AnnotationAssertion( "Wikipedia:Benzimidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Benzimidazol") AnnotationAssertion( "CHEBI:36622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazole") SubClassOf( ) SubClassOf( ) # Class: (4H-benzimidazole) AnnotationAssertion( "0") AnnotationAssertion( "C7H6N2") AnnotationAssertion( "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2") AnnotationAssertion( "VSTRESXSGAUGKC-UHFFFAOYSA-N") AnnotationAssertion( "118.13602") AnnotationAssertion( "118.05310") AnnotationAssertion( "C1C=CC=C2N=CN=C12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-benzimidazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthyridine) AnnotationAssertion( "Any one of eight organic heterobicyclic compounds that have a naphthalene skeleton in which two of the carbons are replaced by nitrogens. A 'closed' class.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6N2") AnnotationAssertion( "130.147") AnnotationAssertion( "130.05310") AnnotationAssertion( "Wikipedia:Naphthyridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (1,8-naphthyridine) AnnotationAssertion( "A naphthyridine in which the nitrogens are situated at positions 1 and 8.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6N2") AnnotationAssertion( "InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H") AnnotationAssertion( "FLBAYUMRQUHISI-UHFFFAOYSA-N") AnnotationAssertion( "130.14660") AnnotationAssertion( "130.05310") AnnotationAssertion( "c1cnc2ncccc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109347") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:254-60-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:254-60-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27124") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109347") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,8-naphthyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-diazanaphthalene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-pyridopyridine") AnnotationAssertion(Annotation( "IUPAC") "napy") AnnotationAssertion( "CHEBI:36628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,8-naphthyridine") SubClassOf( ) # Class: (acyclic carboxylic anhydride) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acyclic carboxylic acid anhydrides") AnnotationAssertion(Annotation( "ChEBI") "acyclic carboxylic anhydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic carboxylic anhydrides") AnnotationAssertion( "CHEBI:36631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic carboxylic anhydride") SubClassOf( ) SubClassOf( ) # Class: (2H-benzimidazole) AnnotationAssertion( "0") AnnotationAssertion( "C7H6N2") AnnotationAssertion( "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2") AnnotationAssertion( "NLMVLMCSXDIGSW-UHFFFAOYSA-N") AnnotationAssertion( "118.13602") AnnotationAssertion( "118.05310") AnnotationAssertion( "C1N=c2ccccc2=N1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2H-benzimidazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3aH-benzimidazole) AnnotationAssertion( "0") AnnotationAssertion( "C7H6N2") AnnotationAssertion( "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H") AnnotationAssertion( "VRKAZVNMMPXRKG-UHFFFAOYSA-N") AnnotationAssertion( "118.13602") AnnotationAssertion( "118.05310") AnnotationAssertion( "C1=CC2N=CN=C2C=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3aH-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3aH-benzimidazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium coordination entity) AnnotationAssertion(Annotation( "ChEBI") "aluminium coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminium coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "aluminium coordination entities") AnnotationAssertion(Annotation( "ChEBI") "aluminum coordination compounds") AnnotationAssertion( "CHEBI:36668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium coordination entity") SubClassOf( ) SubClassOf( ) # Class: (organochlorine compound) AnnotationAssertion( "An organochlorine compound is a compound containing at least one carbon-chlorine bond.") AnnotationAssertion( "0") AnnotationAssertion( "ClR") AnnotationAssertion( "35.453") AnnotationAssertion( "34.96885") AnnotationAssertion( "Cl[*]") AnnotationAssertion( "MetaCyc:Chlorides") AnnotationAssertion( "Wikipedia:Organochloride") AnnotationAssertion(Annotation( "ChEBI") "organochlorine compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an organochlorine molecule") AnnotationAssertion(Annotation( "ChEBI") "chloroorganic compounds") AnnotationAssertion(Annotation( "ChEBI") "chlororganische Verbindungen") AnnotationAssertion(Annotation( "ChEBI") "organochloride") AnnotationAssertion(Annotation( "ChEBI") "organochloride compound") AnnotationAssertion(Annotation( "ChEBI") "organochloride compounds") AnnotationAssertion(Annotation( "ChEBI") "organochlorides") AnnotationAssertion(Annotation( "ChEBI") "organochlorine compounds") AnnotationAssertion( "CHEBI:36683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organochlorine compound") SubClassOf( ) SubClassOf( ) # Class: (chlorocarboxylic acid) AnnotationAssertion( "A carboxylic acid containing at least one chloro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorocarboxylic acids") AnnotationAssertion( "CHEBI:36685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (heterotricyclic compound) AnnotationAssertion(Annotation( "ChEBI") "heterotricyclic compound") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heterotricyclic compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterotricyclic compounds") AnnotationAssertion( "CHEBI:36688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterotricyclic compound") SubClassOf( ) # Class: (corticosteroid hormone) AnnotationAssertion( "Any of a class of steroid hormones that are produced in the adrenal cortex.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adrenal cortex hormones") AnnotationAssertion(Annotation( "ChEBI") "corticosteroid hormones") AnnotationAssertion( "CHEBI:36699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "corticosteroid hormone") SubClassOf( ) SubClassOf( ) # Class: (phosphocholines) AnnotationAssertion( "Any compound having phosphocholine as part of its structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-phosphocholines") AnnotationAssertion(Annotation( "ChEBI") "choline phosphates") AnnotationAssertion(Annotation( "ChEBI") "phosphorylcholines") AnnotationAssertion( "CHEBI:36700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphocholines") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (imiquimod) AnnotationAssertion( "An imidazoquinoline fused [4,5-c] carrying isobutyl and amino substituents at N-1 and C-4 respectively. A prescription medication, it acts as an immune response modifier and is used to treat genital warts, superficial basal cell carcinoma, and actinic keratosis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H16N4") AnnotationAssertion( "InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)") AnnotationAssertion( "DOUYETYNHWVLEO-UHFFFAOYSA-N") AnnotationAssertion( "240.304") AnnotationAssertion( "240.13750") AnnotationAssertion( "C1=2C=CC=CC2N=C(C=3N=CN(C13)CC(C)C)N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7710060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99011-02-6") AnnotationAssertion( "DrugBank:DB00724") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1429") AnnotationAssertion( "LINCS:LSM-5408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10861101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15868314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16217984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18424373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27548435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28872561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29422777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29485187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29505317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29596875") AnnotationAssertion( "Patent:AU2005320890") AnnotationAssertion( "Patent:EP1831219") AnnotationAssertion( "Patent:KR20070102652") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7710060") AnnotationAssertion( "Wikipedia:Imiquimod") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine") AnnotationAssertion(Annotation( "ChemIDplus") "Imiquimod") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-isobutyl-1H-imidazo[4,5-c]quinolin-4-amine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline") AnnotationAssertion(Annotation( "ChemIDplus") "R 837") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "imiquimod") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "imiquimodum") AnnotationAssertion( "CHEBI:36704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imiquimod") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminoquinoline) AnnotationAssertion( "Any member of the class of quinolines in which the quinoline skeleton is substituted by one or more amino or substituted-amino groups.") AnnotationAssertion(Annotation( "ChEBI") "aminoquinoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoquinolines") AnnotationAssertion( "CHEBI:36709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoquinoline") SubClassOf( ) SubClassOf( ) # Class: (interferon inducer) AnnotationAssertion( "An agent that promotes the production and release of interferons.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "interferon inducers") AnnotationAssertion( "CHEBI:36710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "interferon inducer") SubClassOf( ) # Class: (phosphoethanolamine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphoethanolamines") AnnotationAssertion( "CHEBI:36711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (darunavir) AnnotationAssertion( "An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors.") AnnotationAssertion( "0") AnnotationAssertion( "C27H37N3O7S") AnnotationAssertion( "InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1") AnnotationAssertion( "CJBJHOAVZSMMDJ-HEXNFIEUSA-N") AnnotationAssertion( "547.66400") AnnotationAssertion( "547.23522") AnnotationAssertion( "[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1") AnnotationAssertion( "CHEBI:39487") AnnotationAssertion( "CHEBI:589942") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7960555") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:206361-99-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:206361-99-1") AnnotationAssertion( "DrugBank:DB01264") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4143") AnnotationAssertion( "KEGG:D03656") AnnotationAssertion( "PDBeChem:017") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15771427") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16480273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7960555") AnnotationAssertion( "Wikipedia:Darunavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate") AnnotationAssertion(Annotation( "ChEMBL") "Darunavir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE") AnnotationAssertion(Annotation( "ChemIDplus") "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate") AnnotationAssertion(Annotation( "ChEMBL") "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate") AnnotationAssertion(Annotation( "ChEMBL") "(3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide") AnnotationAssertion(Annotation( "ChEMBL") "TMC114") AnnotationAssertion(Annotation( "ChEMBL") "[(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "darunavir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "darunavirum") AnnotationAssertion(Annotation( "ChEMBL") "{(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester") AnnotationAssertion( "CHEBI:367163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "darunavir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cedrane sesquiterpenoid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cedrane sesquiterpenoids") AnnotationAssertion( "CHEBI:36745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cedrane sesquiterpenoid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (farnesane) AnnotationAssertion( "A sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10.") AnnotationAssertion( "0") AnnotationAssertion( "C15H32") AnnotationAssertion( "InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3") AnnotationAssertion( "YFHFHLSMISYUAQ-UHFFFAOYSA-N") AnnotationAssertion( "212.41458") AnnotationAssertion( "212.25040") AnnotationAssertion( "CCC(C)CCCC(C)CCCC(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1719672") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3891-98-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3891-98-3") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0103010000") AnnotationAssertion( "MetaCyc:CPD-8764") AnnotationAssertion( "Patent:US2008098645") AnnotationAssertion( "Patent:US7399323") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1719672") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6,10-trimethyldodecane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "farnesane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Farnesan") AnnotationAssertion( "CHEBI:36756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "farnesane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (farnesane sesquiterpenoid) AnnotationAssertion(Annotation( "ChEBI") "farnesane sesquiterpenoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "farnesane sesquiterpenoids") AnnotationAssertion( "CHEBI:36757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "farnesane sesquiterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ent-kaurane diterpenoid) AnnotationAssertion( "A diterpenoid compound having an ent-kaurane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-kaurane diterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (camphor) AnnotationAssertion( "A cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O") AnnotationAssertion( "InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3") AnnotationAssertion( "DSSYKIVIOFKYAU-UHFFFAOYSA-N") AnnotationAssertion( "152.23340") AnnotationAssertion( "152.12012") AnnotationAssertion( "CC1(C)C2CCC1(C)C(=O)C2") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1907611") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3196099") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6475830") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:464-48-2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-22-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-22-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-22-2") AnnotationAssertion( "DrugBank:DB01744") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:470") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83275") AnnotationAssertion( "KEGG:C00809") AnnotationAssertion( "KEGG:C18369") AnnotationAssertion( "KEGG:D00098") AnnotationAssertion( "KNApSAcK:C00000135") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102120001") AnnotationAssertion( "MetaCyc:Camphor") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17488023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19384733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20950270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21562741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21620923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21777420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21906366") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3196099") AnnotationAssertion( "Wikipedia:Camphor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Camphor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bornan-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "camphor") AnnotationAssertion(Annotation( "UniProt") "camphor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-bornanone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-camphanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-keto-1,7,7-trimethylnorcamphane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Formosa camphor") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Japan camphor") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Kampfer") AnnotationAssertion(Annotation( "ChemIDplus") "gum camphor") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "laurel camphor") AnnotationAssertion(Annotation( "ChemIDplus") "root bark oil") AnnotationAssertion(Annotation( "ChemIDplus") "spirit of camphor") AnnotationAssertion( "CHEBI:36773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "camphor") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbobicyclic compound) AnnotationAssertion( "A bicyclic compound in which all the ring atoms are carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbobicyclic compounds") AnnotationAssertion( "CHEBI:36785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbobicyclic compound") SubClassOf( ) SubClassOf( ) # Class: (tetralins) AnnotationAssertion( "Compounds containing a tetralin skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2,3,4-tetrahydronaphthalenes") AnnotationAssertion( "CHEBI:36786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetralins") SubClassOf( ) SubClassOf( ) # Class: (escitalopram) AnnotationAssertion( "A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1") AnnotationAssertion( "WSEQXVZVJXJVFP-FQEVSTJZSA-N") AnnotationAssertion( "324.39202") AnnotationAssertion( "324.16379") AnnotationAssertion( "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9001444") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128196-01-0") AnnotationAssertion( "DrugBank:DB01175") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1053") AnnotationAssertion( "HMDB:HMDB0005028") AnnotationAssertion( "KEGG:D07913") AnnotationAssertion( "LINCS:LSM-3569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14501259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14594439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14708881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15200745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15609164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16266205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16421462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16937393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16953656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18789789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19710642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24172161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24176515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24289655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24424469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24469525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24528284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34406668") AnnotationAssertion( "Wikipedia:Escitalopram") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-citalopram") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-citalopram") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Esertia") AnnotationAssertion(Annotation( "ChemIDplus") "S(+)-citalopram") AnnotationAssertion(Annotation( "ChEBI") "S-(+)-citalopram") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "escitalopram") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "escitalopramum") AnnotationAssertion( "CHEBI:36791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "escitalopram") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-citalopram) AnnotationAssertion( "A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1") AnnotationAssertion( "WSEQXVZVJXJVFP-HXUWFJFHSA-N") AnnotationAssertion( "324.39202") AnnotationAssertion( "324.16379") AnnotationAssertion( "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9001443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14501259") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9001443") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-citalopram") AnnotationAssertion(Annotation( "ChEBI") "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-citalopram") AnnotationAssertion( "CHEBI:36792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-citalopram") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (duloxetine) AnnotationAssertion( "0") AnnotationAssertion( "C18H19NOS") AnnotationAssertion( "InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3") AnnotationAssertion( "ZEUITGRIYCTCEM-UHFFFAOYSA-N") AnnotationAssertion( "297.41560") AnnotationAssertion( "297.11874") AnnotationAssertion( "CNCCC(Oc1cccc2ccccc12)c1cccs1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8842375") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:116539-58-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-3-(naphthalen-1-yloxy)-3-(2-thienyl)propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine") AnnotationAssertion( "CHEBI:36796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "duloxetine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dothiepin) AnnotationAssertion( "0") AnnotationAssertion( "C19H21NS") AnnotationAssertion( "InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3") AnnotationAssertion( "PHTUQLWOUWZIMZ-UHFFFAOYSA-N") AnnotationAssertion( "295.44278") AnnotationAssertion( "295.13947") AnnotationAssertion( "[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1348850") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-53-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:113-53-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2031643") AnnotationAssertion( "LINCS:LSM-3221") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") "dothiepin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamine") AnnotationAssertion(Annotation( "ChemIDplus") "dosulepin") AnnotationAssertion( "CHEBI:36798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dothiepin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chrysanthemic acid) AnnotationAssertion( "A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O2") AnnotationAssertion( "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)") AnnotationAssertion( "XLOPRKKSAJMMEW-UHFFFAOYSA-N") AnnotationAssertion( "168.23284") AnnotationAssertion( "168.11503") AnnotationAssertion( "CC(C)=CC1C(C(O)=O)C1(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2043418") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10453-89-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10453-89-1") AnnotationAssertion( "KEGG:C09842") AnnotationAssertion( "LINCS:LSM-21601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16328989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17226179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24253739") AnnotationAssertion( "Patent:CN101830795") AnnotationAssertion( "Patent:US2010210721") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chrysanthemic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chrysanthemumsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "chrysanthemummonocarboxylic acid") AnnotationAssertion( "CHEBI:3680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chrysanthemic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrochloride) AnnotationAssertion( "A salt formally resulting from the reaction of hydrochloric acid with an organic base.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hydrochlorid") AnnotationAssertion(Annotation( "ChEBI") "hydrochloride salts") AnnotationAssertion(Annotation( "ChEBI") "hydrochlorides") AnnotationAssertion( "CHEBI:36807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrochloride") SubClassOf( ) # Class: ((trifluoromethyl)benzene) AnnotationAssertion( "A fluorohydrocarbon that is fluoroform in which the hydrogen is substituted by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5F3") AnnotationAssertion( "InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H") AnnotationAssertion( "GETTZEONDQJALK-UHFFFAOYSA-N") AnnotationAssertion( "146.10980") AnnotationAssertion( "146.03433") AnnotationAssertion( "FC(F)(F)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1906908") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-08-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-08-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11671431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20958547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24267073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24669762") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1906908") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(trifluoromethyl)benzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C6H5CF3") AnnotationAssertion(Annotation( "ChEBI") "CF3Ph") AnnotationAssertion(Annotation( "ChEBI") "PhCF3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha,alpha-trifluorotoluene") AnnotationAssertion(Annotation( "ChemIDplus") "benzotrifluoride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "omega-trifluorotoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenylfluoroform") AnnotationAssertion(Annotation( "ChemIDplus") "trifluoromethylbenzene") AnnotationAssertion( "CHEBI:36810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(trifluoromethyl)benzene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valerophenone) AnnotationAssertion( "An aromatic ketone that consists of benzene substituted by a pentanoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H14O") AnnotationAssertion( "InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3") AnnotationAssertion( "XKGLSKVNOSHTAD-UHFFFAOYSA-N") AnnotationAssertion( "162.22826") AnnotationAssertion( "162.10447") AnnotationAssertion( "CCCCC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907717") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1009-14-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1009-14-9") AnnotationAssertion( "HMDB:HMDB0031208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22822671") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907717") AnnotationAssertion( "Wikipedia:Valerophenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-phenylpentan-1-one") AnnotationAssertion(Annotation( "ChemIDplus") "valerophenone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenyl-1-pentanone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "butyl phenyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pentanophenone") AnnotationAssertion( "CHEBI:36812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valerophenone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methoxyvalerophenone) AnnotationAssertion( "0") AnnotationAssertion( "C12H16O2") AnnotationAssertion( "InChI=1S/C12H16O2/c1-14-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3") AnnotationAssertion( "GMRYZTZQKPZDLK-UHFFFAOYSA-N") AnnotationAssertion( "192.25424") AnnotationAssertion( "192.11503") AnnotationAssertion( "COCCCCC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2046709") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methoxy-1-phenylpentan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methoxyvalerophenone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methoxyvalerophenone O-(2-aminoethyl)oxime) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36815") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methoxyvalerophenone O-(2-aminoethyl)oxime") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxime O-ether) AnnotationAssertion( "O-organyl oximes R2C=NOR' (R' =/= H).") AnnotationAssertion( "0") AnnotationAssertion( "CNOR3") AnnotationAssertion( "42.017") AnnotationAssertion( "41.99799") AnnotationAssertion( "[*]O\\N=C(/[*])[*]") AnnotationAssertion(Annotation( "IUPAC") "oxime O-ether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxime O-ethers") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-substituted oximes") AnnotationAssertion(Annotation( "ChEBI") "oxime O-ethers") AnnotationAssertion(Annotation( "ChEBI") "oxime ether") AnnotationAssertion(Annotation( "ChEBI") "oxime ethers") AnnotationAssertion( "CHEBI:36816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxime O-ether") SubClassOf( ) SubClassOf( ) # Class: (seco-cholestane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "seco-cholestanes") AnnotationAssertion( "CHEBI:36818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "seco-cholestane") SubClassOf( ) # Class: (seco-ergostane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "seco-ergostanes") AnnotationAssertion( "CHEBI:36819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "seco-ergostane") SubClassOf( ) # Class: (chrysazin) AnnotationAssertion( "A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8.") AnnotationAssertion( "0") AnnotationAssertion( "C14H8O4") AnnotationAssertion( "InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H") AnnotationAssertion( "QBPFLULOKWLNNW-UHFFFAOYSA-N") AnnotationAssertion( "240.21092") AnnotationAssertion( "240.04226") AnnotationAssertion( "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2054727") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:117-10-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:117-10-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:117-10-2") AnnotationAssertion( "DrugBank:DB04816") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3125") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:29905") AnnotationAssertion( "HMDB:HMDB0029752") AnnotationAssertion( "KEGG:C10312") AnnotationAssertion( "KEGG:D07107") AnnotationAssertion( "KNApSAcK:C00002804") AnnotationAssertion( "LINCS:LSM-2208") AnnotationAssertion( "PDBeChem:CHZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19784869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20369292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21576413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23770982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24434150") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2054727") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,8-dihydroxyanthracene-9,10-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chrysazin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-Dihydroxyanthrachinon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,8-Dihydroxyanthraquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxy-9,10-anthracenedione") AnnotationAssertion(Annotation( "IUPAC") "1,8-dihydroxy-9,10-anthraquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxyanthra-9,10-quinone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Danthron") AnnotationAssertion(Annotation( "ChemIDplus") "Dioxyanthrachinonum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dantron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantrona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantrone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantronum") AnnotationAssertion( "CHEBI:3682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chrysazin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ring assembly) AnnotationAssertion( "Two or more cyclic systems (single rings or fused systems) which are directly joined to each other by double or single bonds are named ring assemblies when the number of such direct ring junctions is one less than the number of cyclic systems involved.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ring assemblies") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ring assembly") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ring assembly") SubClassOf( ) # Class: (pseudohalo group) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pseudohalide group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogenoid group") AnnotationAssertion(Annotation( "ChEBI") "pseudohalido group") AnnotationAssertion(Annotation( "ChEBI") "pseudohalo groups") AnnotationAssertion(Annotation( "IUPAC") "pseudohalogen group") AnnotationAssertion( "CHEBI:36823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pseudohalo group") SubClassOf( ) # Class: (pseudohalide anion) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pseudohalide ions") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pseudohalide anions") AnnotationAssertion(Annotation( "ChEBI") "pseudohalides") AnnotationAssertion(Annotation( "ChEBI") "pseudohalogen anion") AnnotationAssertion(Annotation( "ChEBI") "pseudohalogen ion") AnnotationAssertion( "CHEBI:36828") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pseudohalide anion") SubClassOf( ) # Class: (polyatomic monoanion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyatomic monoanions") AnnotationAssertion( "CHEBI:36829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyatomic monoanion") SubClassOf( ) SubClassOf( ) # Class: (monoanion) AnnotationAssertion( "-1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoanions") AnnotationAssertion( "CHEBI:36830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoanion") SubClassOf( ) # Class: (3-hydroxy steroid) AnnotationAssertion( "Any hydroxy steroid carrying a hydroxy group at position 3.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy steroids") AnnotationAssertion( "CHEBI:36834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxy steroid") SubClassOf( ) # Class: (3alpha-hydroxy steroid) AnnotationAssertion( "A 3-hydroxy steroid in which the 3-hydroxy substituent is in the alpha-position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@H](C4)O)C") AnnotationAssertion( "CHEBI:71194") AnnotationAssertion( "MetaCyc:3-alpha-Hydroxysteroids") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11514561") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3alpha-hydroxy steroids") AnnotationAssertion(Annotation( "ChEBI") "3alpha-hydroxysteroid") AnnotationAssertion(Annotation( "ChEBI") "3alpha-hydroxysteroids") AnnotationAssertion(Annotation( "UniProt") "a 3alpha-hydroxysteroid") AnnotationAssertion( "CHEBI:36835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3alpha-hydroxy steroid") SubClassOf( ) SubClassOf( ) # Class: (3beta-hydroxy steroid) AnnotationAssertion( "A 3-hydroxy steroid in which the 3-hydroxy substituent is in the beta-position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H31OR") AnnotationAssertion( "275.450") AnnotationAssertion( "275.23749") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CC[C@@H](C4)O)C") AnnotationAssertion( "CHEBI:71195") AnnotationAssertion( "KEGG:C02945") AnnotationAssertion( "MetaCyc:3-Beta-Hydroxysterols") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10535978") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12829805") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxy steroids") AnnotationAssertion(Annotation( "UniProt") "a 3beta-hydroxysteroid") AnnotationAssertion( "CHEBI:36836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3beta-hydroxy steroid") SubClassOf( ) SubClassOf( ) # Class: (17-hydroxy steroid) AnnotationAssertion( "A hydroxy steroid carrying a hydroxy group at position 17.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "17-hydroxy steroids") AnnotationAssertion( "CHEBI:36838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17-hydroxy steroid") SubClassOf( ) # Class: (16-hydroxy steroid) AnnotationAssertion( "Any hydroxy steroid carrying a hydroxy group at position 16.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "16-hydroxy steroids") AnnotationAssertion( "CHEBI:36840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "16-hydroxy steroid") SubClassOf( ) # Class: (11-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "11-hydroxy steroids") AnnotationAssertion( "CHEBI:36841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "11-hydroxy steroid") SubClassOf( ) # Class: (7alpha-hydroxy steroid) AnnotationAssertion( "A 7-hydroxy steroid in which the hydroxy group at position 7 has an alpha-configuration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7alpha-hydroxy steroids") AnnotationAssertion( "CHEBI:36843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7alpha-hydroxy steroid") SubClassOf( ) # Class: (7-hydroxy steroid) AnnotationAssertion( "A hydroxy steroid carrying a hydroxy substituent at position 7.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7-hydroxy steroids") AnnotationAssertion( "CHEBI:36844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-hydroxy steroid") SubClassOf( ) # Class: (12-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "12-hydroxy steroids") AnnotationAssertion( "CHEBI:36845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "12-hydroxy steroid") SubClassOf( ) # Class: (12alpha-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "12alpha-hydroxy steroids") AnnotationAssertion( "CHEBI:36846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "12alpha-hydroxy steroid") SubClassOf( ) # Class: (12beta-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "12beta-hydroxy steroids") AnnotationAssertion( "CHEBI:36847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "12beta-hydroxy steroid") SubClassOf( ) # Class: (5-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxy steroids") AnnotationAssertion( "CHEBI:36848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-hydroxy steroid") SubClassOf( ) # Class: (hydroxy seco-steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxy seco-steroids") AnnotationAssertion( "CHEBI:36853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy seco-steroid") SubClassOf( ) SubClassOf( ) # Class: (hydrogen isocyanide) AnnotationAssertion( "0") AnnotationAssertion( "CHN") AnnotationAssertion( "InChI=1S/CHN/c1-2/h2H") AnnotationAssertion( "QIUBLANJVAOHHY-UHFFFAOYSA-N") AnnotationAssertion( "27.02538") AnnotationAssertion( "27.01090") AnnotationAssertion( "[C-]#[NH+]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2069401") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:6914-07-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:113") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydrogen isocyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitriliomethanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CNH") AnnotationAssertion(Annotation( "IUPAC") "HN(+)#C(-)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HNC") AnnotationAssertion(Annotation( "ChEBI") "hydroisocyanic acid") AnnotationAssertion( "CHEBI:36856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen isocyanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (14-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "14-hydroxy steroids") AnnotationAssertion( "CHEBI:36860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "14-hydroxy steroid") SubClassOf( ) # Class: (14beta-hydroxy steroid) AnnotationAssertion( "A 14-hydroxy steroid in which the hydroxy group has a beta-configuration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "14beta-hydroxy steroids") AnnotationAssertion( "CHEBI:36862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "14beta-hydroxy steroid") SubClassOf( ) # Class: (inorganic radical) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic radicals") AnnotationAssertion( "CHEBI:36871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic radical") SubClassOf( ) SubClassOf( ) # Class: (20-oxo steroid) AnnotationAssertion( "An oxo steroid carrying an oxo group at position 20.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "20-oxo steroids") AnnotationAssertion( "CHEBI:36885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "20-oxo steroid") SubClassOf( ) # Class: (elemental fluorine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental fluorine") SubClassOf( ) # Class: (elemental iodine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:36893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental iodine") SubClassOf( ) # Class: (monoatomic fluorine) AnnotationAssertion( "0") AnnotationAssertion( "F") AnnotationAssertion( "18.998") AnnotationAssertion( "18.99840") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic fluorine") AnnotationAssertion( "CHEBI:36895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic fluorine") SubClassOf( ) # Class: (monoatomic iodine) AnnotationAssertion( "0") AnnotationAssertion( "I") AnnotationAssertion( "126.904") AnnotationAssertion( "126.90447") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atomic iodine") AnnotationAssertion( "CHEBI:36897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic iodine") SubClassOf( ) # Class: (chalcogen hydride) AnnotationAssertion(Annotation( "ChEBI") "chalcogen hydride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chalcogen hydrides") AnnotationAssertion( "CHEBI:36902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcogen hydride") SubClassOf( ) SubClassOf( ) # Class: (xenon molecular entity) AnnotationAssertion(Annotation( "ChEBI") "xenon molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "xenon compounds") AnnotationAssertion(Annotation( "ChEBI") "xenon molecular entities") AnnotationAssertion( "CHEBI:36910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenon molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic ions") AnnotationAssertion( "CHEBI:36914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic ion") SubClassOf( ) SubClassOf( ) # Class: (inorganic cation) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic cations") AnnotationAssertion( "CHEBI:36915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic cation") SubClassOf( ) SubClassOf( ) # Class: (cation) AnnotationAssertion( "A monoatomic or polyatomic species having one or more elementary charges of the proton.") AnnotationAssertion( "CHEBI:23058") AnnotationAssertion( "CHEBI:3473") AnnotationAssertion( "KEGG:C01373") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cation") AnnotationAssertion(Annotation( "ChEBI") "cation") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kation") AnnotationAssertion(Annotation( "ChEBI") "Kationen") AnnotationAssertion(Annotation( "ChEBI") "cationes") AnnotationAssertion(Annotation( "ChEBI") "cations") AnnotationAssertion( "CHEBI:36916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cation") SubClassOf( ) # Class: (antimony molecular entity) AnnotationAssertion(Annotation( "ChEBI") "antimony molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimony compounds") AnnotationAssertion(Annotation( "ChEBI") "antimony molecular entities") AnnotationAssertion( "CHEBI:36919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimony molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aryl phosphates") AnnotationAssertion( "CHEBI:36943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl phosphate") SubClassOf( ) SubClassOf( ) # Class: (cidofovir anhydrous) AnnotationAssertion( "Cytosine substituted at the 1 position by a 3-hydroxy-2-(phosphonomethoxy)propyl group (S configuration). A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14N3O6P") AnnotationAssertion( "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1") AnnotationAssertion( "VWFCHDSQECPREK-LURJTMIESA-N") AnnotationAssertion( "279.18700") AnnotationAssertion( "279.06202") AnnotationAssertion( "Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1") AnnotationAssertion( "CHEBI:148701") AnnotationAssertion( "CHEBI:666483") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5080484") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113852-37-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113852-37-2") AnnotationAssertion( "DrugBank:DB00369") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:639") AnnotationAssertion( "KEGG:C06909") AnnotationAssertion( "Patent:EP253412") AnnotationAssertion( "Patent:US5142051") AnnotationAssertion( "Wikipedia:Cidofovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cidofovir anhydrous") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(S)-(3-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-hydroxypropan-2-yloxy)methylphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine") AnnotationAssertion(Annotation( "ChEMBL") "(S)-1-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine") AnnotationAssertion(Annotation( "ChEMBL") "(S)-1-[3-hydroxy-2-(phosphonylmethoxy)propyl]cytosine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-HPMPC") AnnotationAssertion(Annotation( "ChEMBL") "1-(S)-[3-hydroxy-2-(phosphonomethoxy)propyl]cytosine") AnnotationAssertion(Annotation( "ChEMBL") "1-[(S)-3-hydroxy-2-(phosphonomethoxy)propyl]cytosine") AnnotationAssertion(Annotation( "DrugBank") "CDV") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cidofovir") AnnotationAssertion(Annotation( "ChEMBL") "[(S)-2-(4-Amino-2-oxo-2H-pyrimidin-1-yl)-1-hydroxymethyl-ethoxymethyl]-phosphonic acid") AnnotationAssertion(Annotation( "ChEMBL") "cidofovir") AnnotationAssertion( "CHEBI:3696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cidofovir anhydrous") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chalcocarbonic acid) AnnotationAssertion(Annotation( "ChEBI") "chalcocarbonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chalcocarbonic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chalcocarbonic acids") AnnotationAssertion( "CHEBI:36961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcocarbonic acid") SubClassOf( ) # Class: (organochalcogen compound) AnnotationAssertion( "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond.") AnnotationAssertion(Annotation( "ChEBI") "organochalcogen compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organochalcogen compounds") AnnotationAssertion( "CHEBI:36962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organochalcogen compound") SubClassOf( ) SubClassOf( ) # Class: (organooxygen compound) AnnotationAssertion( "An organochalcogen compound containing at least one carbon-oxygen bond.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17586126") AnnotationAssertion(Annotation( "ChEBI") "organooxygen compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organooxygen compounds") AnnotationAssertion( "CHEBI:36963") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organooxygen compound") SubClassOf( ) SubClassOf( ) # Class: (cilastatin) AnnotationAssertion( "The thioether resulting from the formal oxidative coupling of the thiol group of L-cysteine with the 7-position of (2Z)-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid. It is an inhibitor of dehydropeptidase I (membrane dipeptidase, 3.4.13.19), an enzyme found in the brush border of renal tubes and responsible for degrading the antibiotic imipenem. Cilastatin is therefore administered (as the sodium salt) with imipenem to prolong the antibacterial effect of the latter by preventing its renal metabolism to inactive and potentially nephrotoxic products. Cilastatin also acts as a leukotriene D4 dipeptidase inhibitor, preventing the metabolism of leukotriene D4 to leukotriene E4.") AnnotationAssertion( "0") AnnotationAssertion( "C16H26N2O5S") AnnotationAssertion( "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1") AnnotationAssertion( "DHSUYTOATWAVLW-WFVMDLQDSA-N") AnnotationAssertion( "358.45300") AnnotationAssertion( "358.15624") AnnotationAssertion( "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C(O)=O") AnnotationAssertion( "CHEBI:109454") AnnotationAssertion( "CHEBI:143261") AnnotationAssertion( "CHEBI:41538") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6895069") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82009-34-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82009-34-5") AnnotationAssertion( "DrugBank:DB01597") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:640") AnnotationAssertion( "KEGG:C01675") AnnotationAssertion( "KEGG:D07698") AnnotationAssertion( "PDBeChem:CIL") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3495664") AnnotationAssertion( "Patent:EP48025") AnnotationAssertion( "Patent:EP48301") AnnotationAssertion( "Patent:EP72014") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6895069") AnnotationAssertion( "Wikipedia:Cilastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(L)-7-(2-Amino-2-carboxy-ethylsulfanyl)-2-[(2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid") AnnotationAssertion(Annotation( "ChEBI") "(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine") AnnotationAssertion(Annotation( "ChEMBL") "(Z)-7-((R)-2-Amino-2-carboxy-ethylsulfanyl)-2-[((S)-2,2-dimethyl-cyclopropanecarbonyl)-amino]-hept-2-enoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilastatin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilastatina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilastatine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cilastatinum") AnnotationAssertion( "CHEBI:3697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cilastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleotide) AnnotationAssertion( "A nucleotide is a nucleoside phosphate resulting from the condensation of the 3 or 5 hydroxy group of a nucleoside with phosphoric acid.") AnnotationAssertion( "CHEBI:13215") AnnotationAssertion( "CHEBI:13663") AnnotationAssertion( "CHEBI:7656") AnnotationAssertion( "KEGG:C00215") AnnotationAssertion( "Wikipedia:Nucleotide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nucleotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleotides") AnnotationAssertion( "CHEBI:36976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleotide") SubClassOf( ) # Class: (cilazapril) AnnotationAssertion( "A pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31N3O5") AnnotationAssertion( "InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1") AnnotationAssertion( "HHHKFGXWKKUNCY-FHWLQOOXSA-N") AnnotationAssertion( "417.506") AnnotationAssertion( "417.22637") AnnotationAssertion( "C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88768-40-5") AnnotationAssertion( "DrugBank:DB01340") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:641") AnnotationAssertion( "HMDB:HMDB0015433") AnnotationAssertion( "KEGG:D07699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18297254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1836986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21760854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24383331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24754013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25272892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28334985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28445944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31531043") AnnotationAssertion( "Wikipedia:Cilazapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cilazapril anhydrous") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Dynorm") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Inhibace") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 34-2848") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Vascace") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Vascase") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cilazapril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cilazaprilum") AnnotationAssertion( "CHEBI:3698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cilazapril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridine nucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridine nucleotides") AnnotationAssertion( "CHEBI:36980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridine nucleotide") SubClassOf( ) SubClassOf( ) # Class: (flavin nucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavin nucleotides") AnnotationAssertion( "CHEBI:36981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavin nucleotide") SubClassOf( ) # Class: (cimetidine) AnnotationAssertion( "A member of the class of guanidines that consists of guanidine carrying a methyl substituent at position 1, a cyano group at position 2 and a 2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl group at position 3. It is a H2-receptor antagonist that inhibits the production of acid in stomach.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16N6S") AnnotationAssertion( "InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)") AnnotationAssertion( "AQIXAKUUQRKLND-UHFFFAOYSA-N") AnnotationAssertion( "252.34048") AnnotationAssertion( "252.11572") AnnotationAssertion( "CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51481-61-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51481-61-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51481-61-9") AnnotationAssertion( "DrugBank:DB00501") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:645") AnnotationAssertion( "HMDB:HMDB0014644") AnnotationAssertion( "KEGG:D00295") AnnotationAssertion( "LINCS:LSM-2404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11910267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15637527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7229121") AnnotationAssertion( "Patent:BE804144") AnnotationAssertion( "Patent:US3950333") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6516325") AnnotationAssertion( "VSDB:1892") AnnotationAssertion( "Wikipedia:Cimetidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cimetag") AnnotationAssertion(Annotation( "ChEBI") "N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tagamet HB 200") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ulcerfen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cimetidina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cimetidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cimetidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cimetidinum") AnnotationAssertion( "CHEBI:3699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cimetidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nicotinamide dinucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide dinucleotides") AnnotationAssertion( "CHEBI:37007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinamide dinucleotide") SubClassOf( ) SubClassOf( ) # Class: (ribonucleoside 5'-monophosphate) AnnotationAssertion( "CHEBI:1976") AnnotationAssertion( "CHEBI:1977") AnnotationAssertion( "CHEBI:20500") AnnotationAssertion( "CHEBI:36996") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside 5'-monophosphates") AnnotationAssertion( "CHEBI:37010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside 5'-monophosphate") SubClassOf( ) SubClassOf( ) # Class: (ribonucleoside 5'-phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside 5'-phosphates") AnnotationAssertion( "CHEBI:37015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside 5'-phosphate") SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside 5'-monophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside 5'-monophosphates") AnnotationAssertion( "CHEBI:37021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside 5'-monophosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (amino-acid anion) AnnotationAssertion(Annotation( "ChEBI") "amino-acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid anions") AnnotationAssertion(Annotation( "ChEBI") "amino-acid anions") AnnotationAssertion( "CHEBI:37022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (purine ribonucleoside 5'-diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside 5'-diphosphates") AnnotationAssertion( "CHEBI:37038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside 5'-diphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pyrimidine ribonucleoside 5'-diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside 5'-diphosphates") AnnotationAssertion( "CHEBI:37039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside 5'-diphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (purine ribonucleoside 5'-triphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside 5'-triphosphates") AnnotationAssertion( "CHEBI:37045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine ribonucleoside 5'-triphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (2-methylbutyric acid) AnnotationAssertion( "A methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)") AnnotationAssertion( "WLAMNBDJUVNPJU-UHFFFAOYSA-N") AnnotationAssertion( "102.13170") AnnotationAssertion( "102.06808") AnnotationAssertion( "CCC(C)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098537") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:116-53-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:116-53-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:116-53-0") AnnotationAssertion( "DrugBank:DB03741") AnnotationAssertion( "HMDB:HMDB0002176") AnnotationAssertion( "KEGG:C18319") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15615815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16751541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18828792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22202876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3372640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098537") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methylbutyric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylbutanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methylbutyric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-methybutyric acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "alpha-methyl butyric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylbutyric acid") AnnotationAssertion(Annotation( "ChEBI") "butane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ethylmethylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "methylethylacetic acid") AnnotationAssertion( "CHEBI:37070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methylbutyric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribonucleoside 5'-diphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside 5'-diphosphates") AnnotationAssertion( "CHEBI:37075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside 5'-diphosphate") SubClassOf( ) # Class: (ribonucleoside 5'-triphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside 5'-triphosphates") AnnotationAssertion( "CHEBI:37076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside 5'-triphosphate") SubClassOf( ) # Class: (acrylate) AnnotationAssertion( "-1") AnnotationAssertion( "C3H3O2") AnnotationAssertion( "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1") AnnotationAssertion( "NIXOWILDQLNWCW-UHFFFAOYSA-M") AnnotationAssertion( "71.05472") AnnotationAssertion( "71.01385") AnnotationAssertion( "[O-]C(=O)C=C") AnnotationAssertion( "CHEBI:13721") AnnotationAssertion( "CHEBI:35937") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3535778") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3931336") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10344-93-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323518") AnnotationAssertion( "KEGG:C00511") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0113") AnnotationAssertion(Annotation( "UniProt") "acrylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-propenoate") AnnotationAssertion(Annotation( "ChemIDplus") "2-propenoic acid, ion(1-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propenoate") AnnotationAssertion( "CHEBI:37080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acrylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C-nucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-nucleoside") SubClassOf( ) # Class: (anthrol) AnnotationAssertion( "0") AnnotationAssertion( "C14H10O") AnnotationAssertion( "194.229") AnnotationAssertion( "194.07316") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71036-28-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthracenol") AnnotationAssertion(Annotation( "ChemIDplus") "anthrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthrol") SubClassOf( ) # Class: (ortho-fused tricyclic hydrocarbon) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused tricyclic hydrocarbons") AnnotationAssertion( "CHEBI:37089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused tricyclic hydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (adenosine 5'-phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine 5'-phosphates") AnnotationAssertion( "CHEBI:37096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine 5'-phosphate") SubClassOf( ) # Class: (nucleoside bisphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleoside bisphosphates") AnnotationAssertion( "CHEBI:37123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside bisphosphate") SubClassOf( ) # Class: (caesium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "caesium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "caesium compounds") AnnotationAssertion(Annotation( "ChEBI") "caesium molecular entities") AnnotationAssertion(Annotation( "ChEBI") "cesium compounds") AnnotationAssertion( "CHEBI:37128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (strontium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "strontium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "strontium compounds") AnnotationAssertion(Annotation( "ChEBI") "strontium molecular entities") AnnotationAssertion( "CHEBI:37131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strontium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "barium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "barium compounds") AnnotationAssertion(Annotation( "ChEBI") "barium molecular entities") AnnotationAssertion( "CHEBI:37133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organobromine compound) AnnotationAssertion( "A compound containing at least one carbon-bromine bond.") AnnotationAssertion( "0") AnnotationAssertion( "BrR") AnnotationAssertion( "79.904") AnnotationAssertion( "78.91834") AnnotationAssertion( "*Br") AnnotationAssertion( "MetaCyc:Bromide") AnnotationAssertion( "Wikipedia:Organobromine_compound") AnnotationAssertion(Annotation( "ChEBI") "organobromine compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an organobromine molecule") AnnotationAssertion(Annotation( "ChEBI") "bromoorganic compound") AnnotationAssertion(Annotation( "ChEBI") "organobromide") AnnotationAssertion(Annotation( "ChEBI") "organobromide compound") AnnotationAssertion(Annotation( "ChEBI") "organobromide compounds") AnnotationAssertion(Annotation( "ChEBI") "organobromides") AnnotationAssertion(Annotation( "ChEBI") "organobromine compounds") AnnotationAssertion( "CHEBI:37141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organobromine compound") SubClassOf( ) SubClassOf( ) # Class: (organoiodine compound) AnnotationAssertion( "An organoiodine compound is a compound containing at least one carbon-iodine bond.") AnnotationAssertion( "0") AnnotationAssertion( "IR") AnnotationAssertion( "126.904") AnnotationAssertion( "126.90447") AnnotationAssertion( "*I") AnnotationAssertion( "MetaCyc:Organoiodine-Compounds") AnnotationAssertion( "Wikipedia:Organoiodine_compound") AnnotationAssertion(Annotation( "ChEBI") "organoiodine compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organoiodine compounds") AnnotationAssertion( "CHEBI:37142") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoiodine compound") SubClassOf( ) SubClassOf( ) # Class: (organofluorine compound) AnnotationAssertion( "An organofluorine compound is a compound containing at least one carbon-fluorine bond.") AnnotationAssertion( "0") AnnotationAssertion( "FR") AnnotationAssertion( "18.998") AnnotationAssertion( "18.99840") AnnotationAssertion( "*F") AnnotationAssertion( "MetaCyc:Fluorides") AnnotationAssertion(Annotation( "ChEBI") "organofluorine compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoroorganic compound") AnnotationAssertion(Annotation( "ChEBI") "fluoroorganic compounds") AnnotationAssertion(Annotation( "ChEBI") "fluoroorganics") AnnotationAssertion(Annotation( "ChEBI") "fluororganische Verbindungen") AnnotationAssertion(Annotation( "ChEBI") "organofluorine compounds") AnnotationAssertion( "CHEBI:37143") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organofluorine compound") SubClassOf( ) SubClassOf( ) # Class: (dibromobenzene) AnnotationAssertion( "Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions.") AnnotationAssertion( "0") AnnotationAssertion( "C6H4Br2") AnnotationAssertion( "235.903") AnnotationAssertion( "233.86797") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dibromobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibromobenzenes") AnnotationAssertion( "CHEBI:37147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibromobenzene") SubClassOf( ) # Class: (bromobenzenes) AnnotationAssertion( "A member of the class of benzenes that is benzene substituted by at least one bromo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37149") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromobenzenes") SubClassOf( ) SubClassOf( ) # Class: (1,3-dibromobenzene) AnnotationAssertion( "A dibromobenzene carrying bromo groups at positions 1 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H4Br2") AnnotationAssertion( "InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H") AnnotationAssertion( "JSRLURSZEMLAFO-UHFFFAOYSA-N") AnnotationAssertion( "235.90396") AnnotationAssertion( "233.86798") AnnotationAssertion( "Brc1cccc(Br)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904538") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-36-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-36-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15267540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17935095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18624286") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1904538") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dibromobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "m-dibromobenzene") AnnotationAssertion( "CHEBI:37151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-dibromobenzene") SubClassOf( ) # Class: (EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor) AnnotationAssertion( "Any EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of phosphoprotein phosphatase (EC 3.1.3.16).") AnnotationAssertion( "CHEBI:62670") AnnotationAssertion( "Wikipedia:Phosphoprotein_phosphatase") AnnotationAssertion( "Wikipedia:Protein_serine/threonine_phosphatase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy 3-methylglutaryl coenzymeA reductase phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Aspergillus awamori acid protein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Aspergillus awamori acid protein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BCKDH phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BCKDH phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.16 (protein serine/threonine phosphatase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.16 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.16 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HMG-CoA reductase phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HMG-CoA reductase phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "branched-chain alpha-keto acid dehydrogenase phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcineurin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcineurin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase 2A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase 2A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase 2B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase 2B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase C-II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase C-II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase H-II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase H-II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase IB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase IB inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatase SP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatase SP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase (EC 3.1.3.16) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase (EC 3.1.3.16) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoprotein phosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphopyruvate dehydrogenase phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphopyruvate dehydrogenase phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphospectrin phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphospectrin phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "polycation modulated (PCM-) phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "polycation modulated (PCM-) phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein D phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein D phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphatase-2C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein serine/threonine phosphatase (EC 3.1.3.16) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein serine/threonine phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein serine/threonine phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine/threonine specific protein phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine/threonine specific protein phosphatase inhibitors") AnnotationAssertion( "CHEBI:37153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor") SubClassOf( ) # Class: (fumarate(1-)) AnnotationAssertion( "A hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H3O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+") AnnotationAssertion( "VZCYOOQTPOCHFL-OWOJBTEDSA-M") AnnotationAssertion( "115.06422") AnnotationAssertion( "115.00368") AnnotationAssertion( "OC(=O)\\C=C\\C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1906438") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325290") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1906438") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3-carboxyprop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2E)-3-carboxyacrylate") AnnotationAssertion(Annotation( "ChEBI") "fumarate monoanion") AnnotationAssertion(Annotation( "ChEBI") "hydrogen fumarate") AnnotationAssertion( "CHEBI:37154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fumarate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen butenedioate) AnnotationAssertion( "-1") AnnotationAssertion( "C4H3O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1") AnnotationAssertion( "VZCYOOQTPOCHFL-UHFFFAOYSA-M") AnnotationAssertion( "115.06422") AnnotationAssertion( "115.00368") AnnotationAssertion( "[H]C(=C([H])C([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5244783") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1342303") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxyprop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-carboxyacrylate") AnnotationAssertion( "CHEBI:37155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen butenedioate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleate(1-)) AnnotationAssertion( "A hydrogen butenedioate that is the conjugate base of maleic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H3O4") AnnotationAssertion( "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-") AnnotationAssertion( "VZCYOOQTPOCHFL-UPHRSURJSA-M") AnnotationAssertion( "115.06422") AnnotationAssertion( "115.00368") AnnotationAssertion( "OC(=O)\\C=C/C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3537457") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3537457") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-3-carboxyprop-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2Z)-3-carboxyacrylate") AnnotationAssertion(Annotation( "IUPAC") "Hmale") AnnotationAssertion(Annotation( "ChEBI") "hydrogen maleate") AnnotationAssertion( "CHEBI:37156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cinoxacin) AnnotationAssertion( "A member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10N2O5") AnnotationAssertion( "InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)") AnnotationAssertion( "VDUWPHTZYNWKRN-UHFFFAOYSA-N") AnnotationAssertion( "262.21820") AnnotationAssertion( "262.05897") AnnotationAssertion( "CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12") AnnotationAssertion( "CHEBI:314701") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1084304") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28657-80-9") AnnotationAssertion( "DrugBank:DB00827") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:657") AnnotationAssertion( "HMDB:HMDB0014965") AnnotationAssertion( "KEGG:D00872") AnnotationAssertion( "LINCS:LSM-6552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12204384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16295658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3005575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3147004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6226270") AnnotationAssertion( "Patent:DE2005104") AnnotationAssertion( "Patent:US3669965") AnnotationAssertion( "Patent:US6441167") AnnotationAssertion( "VSDB:1881") AnnotationAssertion( "Wikipedia:Cinoxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-4-oxo-1,4-dihydro[1,3]dioxolo[4,5-g]cinnoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-6,7-methylenedioxy-4(1H)-oxocinnoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxa-5,6-diaza-cyclopenta[b]naphthalene-7-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinoxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinoxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinoxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinoxacinum") AnnotationAssertion( "CHEBI:3716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinoxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucan) AnnotationAssertion( "A polysaccharide composed of glucose residues.") AnnotationAssertion( "C12H22O11(C6H10O5)n") AnnotationAssertion( "CHEBI:24255") AnnotationAssertion( "CHEBI:5392") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9037-91-6") AnnotationAssertion( "KEGG:C01379") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucans") AnnotationAssertion( "CHEBI:37163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucan") SubClassOf( ) # Class: (homopolysaccharide) AnnotationAssertion( "Glycans composed of a single type of monosaccharide residue. They are named by replacing the ending '-ose' of the sugar by '-an'.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "homopolysaccharide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "homoglycan") AnnotationAssertion(Annotation( "ChEBI") "homopolysaccharides") AnnotationAssertion( "CHEBI:37164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homopolysaccharide") SubClassOf( ) # Class: (galactan) AnnotationAssertion( "Polysaccharides composed of galactose residues.") AnnotationAssertion( "(C12H20O11)n") AnnotationAssertion( "CHEBI:24134") AnnotationAssertion( "CHEBI:5249") AnnotationAssertion( "KEGG:C05796") AnnotationAssertion( "KEGG:G10534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8154046") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Galactan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "galactan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "galactans") AnnotationAssertion( "CHEBI:37165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galactan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic hydride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic hydrides") AnnotationAssertion( "CHEBI:37175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic hydride") SubClassOf( ) # Class: (mononuclear parent hydride) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mononuclear parent hydrides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mononuclear hydride") AnnotationAssertion(Annotation( "IUPAC") "mononuclear hydrides") AnnotationAssertion( "CHEBI:37176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mononuclear parent hydride") SubClassOf( ) # Class: (silicon coordination entity) AnnotationAssertion(Annotation( "ChEBI") "silicon coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "silicon coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "silicon coordination entities") AnnotationAssertion( "CHEBI:37190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon coordination entity") SubClassOf( ) SubClassOf( ) # Class: (silicon oxoanion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (bismuth molecular entity) AnnotationAssertion(Annotation( "ChEBI") "bismuth molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bismuth compounds") AnnotationAssertion(Annotation( "ChEBI") "bismuth molecular entities") AnnotationAssertion( "CHEBI:37196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cisapride) AnnotationAssertion( "The amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere.") AnnotationAssertion( "0") AnnotationAssertion( "C23H29ClFN3O4") AnnotationAssertion( "InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1") AnnotationAssertion( "DCSUBABJRXZOMT-IRLDBZIGSA-N") AnnotationAssertion( "465.94500") AnnotationAssertion( "465.18306") AnnotationAssertion( "CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC") AnnotationAssertion( "CHEBI:143545") AnnotationAssertion( "CHEBI:151790") AnnotationAssertion( "CHEBI:221485") AnnotationAssertion( "CHEBI:657397") AnnotationAssertion( "CHEBI:657741") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81098-60-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81098-60-4") AnnotationAssertion( "DrugBank:DB00604") AnnotationAssertion( "KEGG:C06910") AnnotationAssertion( "KEGG:D00274") AnnotationAssertion( "LINCS:LSM-2133") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12190308") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19110341") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19663444") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1995885") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2139471") AnnotationAssertion( "Patent:EP76530") AnnotationAssertion( "Patent:US4962115") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-chloro-N-{cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cisapride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-cisapride") AnnotationAssertion(Annotation( "ChEMBL") "4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide") AnnotationAssertion(Annotation( "ChEMBL") "4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "cis-4-amino-5-chloro-N-(1-(3-(p-fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-o-anisamide") AnnotationAssertion(Annotation( "ChEBI") "cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide") AnnotationAssertion(Annotation( "ChEBI") "cis-4-amino-5-chloro-N-{1-[3-(p-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-o-anisamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisaprida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisapride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cisapridum") AnnotationAssertion( "CHEBI:3720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cisapride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentol) AnnotationAssertion( "A polyol with five hydroxy groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentols") AnnotationAssertion( "CHEBI:37205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentol") SubClassOf( ) # Class: (hexol) AnnotationAssertion( "A polyol that contains 6 hydroxy groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexols") AnnotationAssertion( "CHEBI:37206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexol") SubClassOf( ) # Class: (titanium molecular entity) AnnotationAssertion(Annotation( "ChEBI") "titanium molecular entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "titanium compounds") AnnotationAssertion(Annotation( "ChEBI") "titanium molecular entities") AnnotationAssertion( "CHEBI:37217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "titanium molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citalopram) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-citalopram and its enantiomer, escitalopram. It is used as an antidepressant, although only escitalopram is active.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21FN2O") AnnotationAssertion( "324.393") AnnotationAssertion( "324.16379") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1397373") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59729-33-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59729-33-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59729-33-8") AnnotationAssertion( "DrugBank:DB00215") AnnotationAssertion( "HMDB:HMDB0005038") AnnotationAssertion( "KEGG:C07572") AnnotationAssertion( "KEGG:D07704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11336616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18213744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18219053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:DE2657013") AnnotationAssertion( "Patent:EP0171943") AnnotationAssertion( "Patent:EP1506963") AnnotationAssertion( "Patent:US4136193") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1397373") AnnotationAssertion( "Wikipedia:Citalopram") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Citalopram") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cipram") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Citadur") AnnotationAssertion(Annotation( "ChemIDplus") "Lu 10-171") AnnotationAssertion(Annotation( "ChemIDplus") "Nitalapram") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "citalopram") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "citalopram") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "citalopramum") AnnotationAssertion( "CHEBI:3723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citalopram") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenosine 3',5'-bisphosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine 3',5'-bisphosphates") AnnotationAssertion( "CHEBI:37240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine 3',5'-bisphosphate") SubClassOf( ) # Class: (elemental sodium) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental sodium") SubClassOf( ) # Class: (elemental potassium) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental potassium") SubClassOf( ) # Class: (elemental zinc) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37253") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental zinc") SubClassOf( ) # Class: ((E,E)-piperic acid) AnnotationAssertion( "A monocarboxylic acid that is (E)-penta-2,4-dienoic acid substituted by a 1,3-benzodioxol-5-yl group at position 5. It has been isolated from black pepper (Piper nigrum).") AnnotationAssertion( "0") AnnotationAssertion( "C12H10O4") AnnotationAssertion( "InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+") AnnotationAssertion( "RHBGITBPARBDPH-ZPUQHVIOSA-N") AnnotationAssertion( "218.20540") AnnotationAssertion( "218.05791") AnnotationAssertion( "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:85624") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:136-72-1") AnnotationAssertion( "HMDB:HMDB0033779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24289580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3564049") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:85624") AnnotationAssertion( "Wikipedia:Piperic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Piperic acid (E,E)-form") AnnotationAssertion(Annotation( "ChEBI") "trans,trans-piperinic acid") AnnotationAssertion( "CHEBI:37316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E,E)-piperic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clarithromycin) AnnotationAssertion( "The 6-O-methyl ether of erythromycin A, clarithromycin is a macrolide antibiotic used in the treatment of respiratory-tract, skin and soft-tissue infections. It is also used to eradicate Helicobacter pylori in the treatment of peptic ulcer disease. It prevents bacteria from growing by interfering with their protein synthesis.") AnnotationAssertion( "0") AnnotationAssertion( "C38H69NO13") AnnotationAssertion( "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1") AnnotationAssertion( "AGOYDEPGAOXOCK-KCBOHYOISA-N") AnnotationAssertion( "747.95340") AnnotationAssertion( "747.47689") AnnotationAssertion( "[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)OC") AnnotationAssertion( "CHEBI:41676") AnnotationAssertion( "CHEBI:442148") AnnotationAssertion( "CHEBI:670147") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3581974") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81103-11-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81103-11-9") AnnotationAssertion( "DrugBank:DB01211") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:668") AnnotationAssertion( "KEGG:C06912") AnnotationAssertion( "KEGG:D00276") AnnotationAssertion( "LINCS:LSM-5606") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000014") AnnotationAssertion( "PDBeChem:CTY") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16387493") AnnotationAssertion( "Patent:EP41355") AnnotationAssertion( "Patent:US4331803") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3581974") AnnotationAssertion(Annotation( "PDBeChem") "CLARITHROMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clarithromycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O(6)-methylerythromycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-O-methylerythromycin") AnnotationAssertion(Annotation( "ChemIDplus") "6-O-methylerythromycin A") AnnotationAssertion(Annotation( "DrugBank") "CLA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clarithromycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clarithromycina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clarithromycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clarithromycinum") AnnotationAssertion( "CHEBI:3732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clarithromycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penta-2,4-dienoate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H5O2") AnnotationAssertion( "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1") AnnotationAssertion( "SDVVLIIVFBKBMG-UHFFFAOYSA-M") AnnotationAssertion( "97.09200") AnnotationAssertion( "97.02950") AnnotationAssertion( "[H]C(C=C)=CC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "penta-2,4-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,4-pentadienoate") AnnotationAssertion( "CHEBI:37322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penta-2,4-dienoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7,8-dimethylisoalloxazine) AnnotationAssertion( "A 7,8-dimethylbenzo[g]pteridine-2,4-dione that is isoalloxazine substituted by methyl groups at positions 7 and 8.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10N4O2") AnnotationAssertion( "InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)") AnnotationAssertion( "ZJTJUVIJVLLGSP-UHFFFAOYSA-N") AnnotationAssertion( "242.23356") AnnotationAssertion( "242.08038") AnnotationAssertion( "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:539579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16128574") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:539579") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "dimethylisoalloxazine") AnnotationAssertion( "CHEBI:37323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7,8-dimethylisoalloxazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7,8-dimethylbenzo[g]pteridine-2,4-dione) AnnotationAssertion( "0") AnnotationAssertion( "C12H10N4O2") AnnotationAssertion( "242.234") AnnotationAssertion( "242.08038") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,8-dimethylbenzo[g]pteridine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7,8-dimethylbenzo[g]pteridine-2,4-dione") SubClassOf( ) # Class: (alloxazine) AnnotationAssertion( "0") AnnotationAssertion( "C10H6N4O2") AnnotationAssertion( "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)") AnnotationAssertion( "HAUGRYOERYOXHX-UHFFFAOYSA-N") AnnotationAssertion( "214.18040") AnnotationAssertion( "214.04908") AnnotationAssertion( "O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:85819") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:490-59-5") AnnotationAssertion( "LINCS:LSM-2889") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alloxazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzo[g]pteridine-2,4(1H,3H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Alloxazin") AnnotationAssertion( "CHEBI:37325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alloxazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzo[g]pteridine-2,4-dione) AnnotationAssertion( "0") AnnotationAssertion( "C10H6N4O2") AnnotationAssertion( "214.181") AnnotationAssertion( "214.04908") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzo[g]pteridine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzo[g]pteridine-2,4-dione") SubClassOf( ) # Class: (isoalloxazine) AnnotationAssertion( "0") AnnotationAssertion( "C10H6N4O2") AnnotationAssertion( "InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)") AnnotationAssertion( "HAUGRYOERYOXHX-UHFFFAOYSA-N") AnnotationAssertion( "214.18040") AnnotationAssertion( "214.04908") AnnotationAssertion( "O=c1nc2[nH]c3ccccc3nc2c(=O)[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:991206") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzo[g]pteridine-2,4(3H,10H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoalloxazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((E)-penta-2,4-dienoic acid) AnnotationAssertion( "The (E)-isomer of penta-2,4-dienoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6O2") AnnotationAssertion( "InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+") AnnotationAssertion( "SDVVLIIVFBKBMG-ONEGZZNKSA-N") AnnotationAssertion( "98.09994") AnnotationAssertion( "98.03678") AnnotationAssertion( "OC(=O)\\C=C\\C=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720083") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030099") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-penta-2,4-dienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(E)-2,4-pentadienoic acid") AnnotationAssertion( "CHEBI:37331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E)-penta-2,4-dienoic acid") SubClassOf( ) # Class: (tropane alkaloid) AnnotationAssertion( "CHEBI:27154") AnnotationAssertion( "CHEBI:27155") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tropane alkaloids") AnnotationAssertion( "CHEBI:37332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropane alkaloid") SubClassOf( ) SubClassOf( ) # Class: (diagnostic imaging agent) AnnotationAssertion( "A substance administered to enhance contrast in images of the inside of the body obtained using X-rays, gamma-rays, sound waves, radio waves (MRI), or radioactive particles in order to diagnose disease.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diagnostic imaging agent") SubClassOf( ) # Class: (MRI contrast agent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37335") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "MRI contrast agent") SubClassOf( ) # Class: (radioopaque medium) AnnotationAssertion( "A substance having the property of absorbing, and therefore being opaque to, electromagnetic radiation, particularly X-rays.") AnnotationAssertion( "Wikipedia:Contrast_medium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "contrast media") AnnotationAssertion(Annotation( "ChEBI") "radiocontrast agent") AnnotationAssertion(Annotation( "ChEBI") "radiocontrast agents") AnnotationAssertion(Annotation( "ChEBI") "radioopaque media") AnnotationAssertion(Annotation( "ChEBI") "radiopaque media") AnnotationAssertion(Annotation( "ChEBI") "radiopaque medium") AnnotationAssertion( "CHEBI:37338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radioopaque medium") SubClassOf( ) # Class: (clemastine) AnnotationAssertion( "2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26ClNO") AnnotationAssertion( "InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1") AnnotationAssertion( "YNNUSGIPVFPVBX-NHCUHLMSSA-N") AnnotationAssertion( "343.89000") AnnotationAssertion( "343.17029") AnnotationAssertion( "[H][C@@]1(CCCN1C)CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1") AnnotationAssertion( "CHEBI:569763") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6486432") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15686-51-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15686-51-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15686-51-8") AnnotationAssertion( "DrugBank:DB00283") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:671") AnnotationAssertion( "KEGG:C06913") AnnotationAssertion( "KEGG:D03535") AnnotationAssertion( "LINCS:LSM-2655") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18788725") AnnotationAssertion( "Patent:GB942152") AnnotationAssertion( "Wikipedia:Clemastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clemastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-(2R)-2-[2-[[(R)-p-chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemastina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemastine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemastinum") AnnotationAssertion( "CHEBI:3738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clemastine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bismuth coordination entity) AnnotationAssertion(Annotation( "ChEBI") "bismuth coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bismuth coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "bismuth coordination entities") AnnotationAssertion( "CHEBI:37384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bismuth coordination entity") SubClassOf( ) SubClassOf( ) # Class: (mucopolysaccharide) AnnotationAssertion( "Any of the group of polysaccharides composed of alternating units from uronic acids and glycosamines, and commonly partially esterified with sulfuric acid.") AnnotationAssertion( "CHEBI:25425") AnnotationAssertion( "CHEBI:7011") AnnotationAssertion( "KEGG:C05114") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mucopolysaccharide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mucopolysaccharides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Mucopolysaccharid") AnnotationAssertion(Annotation( "ChEBI") "Mukopolysaccharid") AnnotationAssertion(Annotation( "ChEBI") "mucopolisacarido") AnnotationAssertion(Annotation( "IUPAC") "mucopolisacaridos") AnnotationAssertion( "CHEBI:37395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mucopolysaccharide") SubClassOf( ) # Class: (chondroitin sulfate) AnnotationAssertion( "Any of a class of 10--60 kDa glycosaminoglycan sulfates, widely distributed in cartilage and other mammalian connective tissues.") AnnotationAssertion( "CHEBI:23224") AnnotationAssertion( "CHEBI:3676") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9007-28-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9007-28-7") AnnotationAssertion( "KEGG:C00607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11514091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7538297") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chondroitin sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chondroitinsulfat") AnnotationAssertion(Annotation( "ChemIDplus") "chondroitin polysulfate") AnnotationAssertion(Annotation( "ChemIDplus") "chondroitin sulfates") AnnotationAssertion(Annotation( "ChemIDplus") "chondroitin sulfuric acid") AnnotationAssertion(Annotation( "ChemIDplus") "chondroitin sulphate") AnnotationAssertion( "CHEBI:37397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chondroitin sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,4,8,11-tetraazacyclotetradecane) AnnotationAssertion( "0") AnnotationAssertion( "C10H24N4") AnnotationAssertion( "InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2") AnnotationAssertion( "MDAXKAUIABOHTD-UHFFFAOYSA-N") AnnotationAssertion( "200.32452") AnnotationAssertion( "200.20010") AnnotationAssertion( "C1CNCCNCCCNCCNC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:111811") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:295-37-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:295-37-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4059") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,4,8,11-tetraazacyclotetradecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4,8,11-tetraazacyclo-tetradecane") AnnotationAssertion(Annotation( "IUPAC") "[14]aneN4") AnnotationAssertion(Annotation( "ChemIDplus") "cyclam") AnnotationAssertion( "CHEBI:37401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4,8,11-tetraazacyclotetradecane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elemental copper) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37404") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental copper") SubClassOf( ) # Class: (cyclic ether) AnnotationAssertion( "Any ether in which the oxygen atom forms part of a ring.") AnnotationAssertion( "CHEBI:37406") AnnotationAssertion(Annotation( "IUPAC") "cyclic ether") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclic ethers") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "epoxy compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic ethers") AnnotationAssertion(Annotation( "ChEBI") "epoxy compounds") AnnotationAssertion( "CHEBI:37407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic ether") SubClassOf( ) SubClassOf( ) # Class: (crown compound) AnnotationAssertion( "A macrocyclic polydentate compound, usually uncharged, in which three or more coordinating ring atoms are or may become suitably close for easy formation of chelate complexes with metal ions or other cationic species.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "crown") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "crown compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "corona") AnnotationAssertion(Annotation( "IUPAC") "coronand") AnnotationAssertion(Annotation( "IUPAC") "coronands") AnnotationAssertion(Annotation( "IUPAC") "couronne") AnnotationAssertion( "CHEBI:37409") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crown compound") SubClassOf( ) # Class: (crown amine) AnnotationAssertion( "Crown compounds containing only nitrogen as coordinating atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "crown amines") AnnotationAssertion(Annotation( "ChEBI") "polyamine coronand") AnnotationAssertion(Annotation( "ChEBI") "polyamine coronands") AnnotationAssertion( "CHEBI:37411") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crown amine") SubClassOf( ) SubClassOf( ) # Class: (nucleoside triphosphate analogue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleoside triphosphate analogues") AnnotationAssertion( "CHEBI:37413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside triphosphate analogue") SubClassOf( ) # Class: (EC 2.7.7.6 (RNA polymerase) inhibitor) AnnotationAssertion( "An EC 2.7.7.* (nucleotidyltransferase) inhibitor that interferes with the action of RNA polymerase (EC 2.7.7.6).") AnnotationAssertion( "Wikipedia:RNA_polymerase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C RNA formation factors inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C RNA formation factors inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C ribonucleic acid formation factors inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C ribonucleic acid formation factors inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent RNA nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent RNA nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent RNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent RNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent ribonucleate nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-dependent ribonucleate nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed RNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed RNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed nucleoside-triphosphate:RNA nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-directed nucleoside-triphosphate:RNA nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.6 (RNA polymerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA nucleotidyltransferase (DNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA nucleotidyltransferase (DNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase (EC 2.7.7.6) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase (EC 2.7.7.6) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase III inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase III inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA transcriptase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid-dependent ribonucleic acid polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid-dependent ribonucleic acid polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "directed RNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-triphosphate:RNA nucleotidyltransferase (DNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-triphosphate:RNA nucleotidyltransferase (DNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleate nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleate nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleate polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleate polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic acid transcriptase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleic transcriptase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "transcriptase inhibitors") AnnotationAssertion( "CHEBI:37416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.7.6 (RNA polymerase) inhibitor") SubClassOf( ) # Class: (carbohydrate lactone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate lactones") AnnotationAssertion( "CHEBI:37421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate lactone") SubClassOf( ) SubClassOf( ) # Class: (clidinium) AnnotationAssertion( "The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H26NO3") AnnotationAssertion( "InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+") AnnotationAssertion( "HOOSGZJRQIVJSZ-NNBUQUNQSA-N") AnnotationAssertion( "352.44670") AnnotationAssertion( "352.19072") AnnotationAssertion( "C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:126351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8798002") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7020-55-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7020-55-5") AnnotationAssertion( "DrugBank:DB00771") AnnotationAssertion( "KEGG:C07853") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane") AnnotationAssertion(Annotation( "ChEMBL") "CLIDINIUM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-1-methylquinuclidinium benzilate ester") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl quinuclidinyl benzilate") AnnotationAssertion( "CHEBI:3743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clidinium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (folic acids) AnnotationAssertion( "A group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid units.") AnnotationAssertion( "CHEBI:24074") AnnotationAssertion( "CHEBI:24076") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "folates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "folate") AnnotationAssertion(Annotation( "ChEBI") "folates") AnnotationAssertion( "CHEBI:37445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "folic acids") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clindamycin) AnnotationAssertion( "A carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic.") AnnotationAssertion( "0") AnnotationAssertion( "C18H33ClN2O5S") AnnotationAssertion( "InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1") AnnotationAssertion( "KDLRVYVGXIQJDK-NOWPCOIGSA-N") AnnotationAssertion( "424.98380") AnnotationAssertion( "424.17987") AnnotationAssertion( "CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:47331") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18323-44-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18323-44-9") AnnotationAssertion( "DrugBank:DB01190") AnnotationAssertion( "HMDB:HMDB0015321") AnnotationAssertion( "KEGG:C06914") AnnotationAssertion( "KEGG:C13684") AnnotationAssertion( "KEGG:D00277") AnnotationAssertion( "KEGG:D02132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11691576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18695329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24310902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5624049") AnnotationAssertion( "Wikipedia:Clindamycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clindamycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-glycero-alpha-D-galacto-octopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7(S)-Chloro-7-deoxylincomycin") AnnotationAssertion(Annotation( "ChemIDplus") "7-CDL") AnnotationAssertion(Annotation( "KEGG_DRUG") "Cleocin (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside") AnnotationAssertion( "CHEBI:3745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clindamycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroxyanthraquinone) AnnotationAssertion( "0") AnnotationAssertion( "C14H8O4") AnnotationAssertion( "240.211") AnnotationAssertion( "240.04226") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1322-60-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxyanthracene-9,10-dione") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroxyanthraquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroxy-9,10-anthracenedione") AnnotationAssertion(Annotation( "IUPAC") "dihydroxy-9,10-anthraquinone") AnnotationAssertion( "CHEBI:37484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxyanthraquinone") SubClassOf( ) # Class: (hydroxyanthraquinones) AnnotationAssertion( "An anthraquinone substituted with one or more hydroxy groups.") AnnotationAssertion( "CHEBI:13829") AnnotationAssertion( "CHEBI:24672") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyanthraquinones") SubClassOf( ) SubClassOf( ) # Class: (trihydroxyanthraquinone) AnnotationAssertion( "A member of the class of hydroxyanthraquinones carrying three hydroxy substituents.") AnnotationAssertion( "0") AnnotationAssertion( "C14H8O5") AnnotationAssertion( "256.211") AnnotationAssertion( "256.03717") AnnotationAssertion( "Wikipedia:Trihydroxyanthraquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "trihydroxy-9,10-anthraquinones") AnnotationAssertion( "CHEBI:37488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxyanthraquinone") SubClassOf( ) # Class: (clofazimine) AnnotationAssertion( "3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients.") AnnotationAssertion( "0") AnnotationAssertion( "C27H22Cl2N4") AnnotationAssertion( "InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3") AnnotationAssertion( "WDQPAMHFFCXSNU-UHFFFAOYSA-N") AnnotationAssertion( "473.39600") AnnotationAssertion( "472.12215") AnnotationAssertion( "CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1") AnnotationAssertion( "CHEBI:355347") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8168151") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2030-63-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2030-63-9") AnnotationAssertion( "DrugBank:DB00845") AnnotationAssertion( "KEGG:C06915") AnnotationAssertion( "KEGG:D00278") AnnotationAssertion( "LINCS:LSM-5669") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17210775") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3279207") AnnotationAssertion( "Patent:US2948726") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,5-bis(4-chlorophenyl)-3-(propan-2-ylimino)-3,5-dihydrophenazin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(4-Chloro-phenyl)-[5-(4-chloro-phenyl)-3-isopropylimino-3,5-dihydro-phenazin-2-yl]-amine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-chloranilino)-10-(p-chlorophenyl)-2,10-dihydro-2-(isopropylimino)-phenazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-chloranilino)-10-(p-chlorphenyl)-2,10-dihydro-2-(isopropylimino)-phenazin") AnnotationAssertion(Annotation( "ChEMBL") "N,5-bis(4-chlorophenyl)-3-(isopropylimino)-3,5-dihydrophenazin-2-amine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofazimina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofazimine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofaziminum") AnnotationAssertion( "CHEBI:3749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofazimine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrahydroxyanthraquinone) AnnotationAssertion( "0") AnnotationAssertion( "C14H8O6") AnnotationAssertion( "272.210") AnnotationAssertion( "272.03209") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrahydroxyanthracene-9,10-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "tetrahydroxy-9,10-anthraquinone") AnnotationAssertion( "CHEBI:37496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydroxyanthraquinone") SubClassOf( ) # Class: (clofibrate) AnnotationAssertion( "The ethyl ester of clofibric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C12H15ClO3") AnnotationAssertion( "InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3") AnnotationAssertion( "KNHUKKLJHYUCFP-UHFFFAOYSA-N") AnnotationAssertion( "242.69900") AnnotationAssertion( "242.07097") AnnotationAssertion( "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1913459") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:637-07-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:637-07-0") AnnotationAssertion( "Chemspider:2694") AnnotationAssertion( "DrugBank:DB00636") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:694") AnnotationAssertion( "HMDB:HMDB0014774") AnnotationAssertion( "KEGG:C06916") AnnotationAssertion( "KEGG:D00279") AnnotationAssertion( "LINCS:LSM-2996") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7258001") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8265473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23603800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26949064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27354598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28248971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28485676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28512725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28779283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29059162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30642049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33070841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33893992") AnnotationAssertion( "Patent:GB860303") AnnotationAssertion( "Patent:US3262850") AnnotationAssertion( "Wikipedia:Clofibrate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clofibrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Atromid-S") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ELPI") AnnotationAssertion(Annotation( "DrugBank") "EPIB") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl 2-(p-chlorophenoxy)isobutyrate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl chlorophenoxyisobutyrate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl clofibrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lipofacton") AnnotationAssertion(Annotation( "ChemIDplus") "Liprin") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-p-Chlorophenoxyisobutyryl ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofibrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofibrato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clofibratum") AnnotationAssertion( "CHEBI:3750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofibrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthracenetriol) AnnotationAssertion( "A polyphenol that is anthracene carrying three hydroxy substituents.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10O3") AnnotationAssertion( "226.228") AnnotationAssertion( "226.06299") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthracenetriol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracenetriols") AnnotationAssertion( "CHEBI:37505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracenetriol") SubClassOf( ) SubClassOf( ) # Class: (anthracenol) AnnotationAssertion( "A member of the class of anthracenes in which the anthracene ring system is substituted by one or more hydroxy groups at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracenols") AnnotationAssertion(Annotation( "ChEBI") "hydroxyanthracenes") AnnotationAssertion( "CHEBI:37507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracenol") SubClassOf( ) SubClassOf( ) # Class: (anthralin) AnnotationAssertion( "An anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10O3") AnnotationAssertion( "InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2") AnnotationAssertion( "NUZWLKWWNNJHPT-UHFFFAOYSA-N") AnnotationAssertion( "226.22740") AnnotationAssertion( "226.06299") AnnotationAssertion( "Oc1cccc2Cc3cccc(O)c3C(=O)c12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2054360") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1143-38-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1143-38-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1143-38-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:226") AnnotationAssertion( "KEGG:C06831") AnnotationAssertion( "KEGG:D00233") AnnotationAssertion( "LINCS:LSM-6530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1640019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22335232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22931516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23079823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23088318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23488784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23594093") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2054360") AnnotationAssertion( "Wikipedia:Dithranol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,8-dihydroxyanthracen-9(10H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Anthralin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxy-9(10H)-anthracenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,8-dihydroxy-9-anthrone") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-dihydroxyanthrone") AnnotationAssertion(Annotation( "ChemIDplus") "dithranol") AnnotationAssertion( "CHEBI:37510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthralin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiophosphate") SubClassOf( ) # Class: (organic thiophosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic thiophosphates") AnnotationAssertion( "CHEBI:37512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic thiophosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (purine arabinonucleoside monophosphate) AnnotationAssertion( "A purine nucleoside monophosphate in which the sugar component is specified as arabinosyl.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine arabinonucleoside monophosphates") AnnotationAssertion( "CHEBI:37514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine arabinonucleoside monophosphate") SubClassOf( ) # Class: (cyclohepta-1,3,5-triene) AnnotationAssertion( "A cycloheptatriene with unsaturation at positions 1, 3 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8") AnnotationAssertion( "InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2") AnnotationAssertion( "CHVJITGCYZJHLR-UHFFFAOYSA-N") AnnotationAssertion( "92.13842") AnnotationAssertion( "92.06260") AnnotationAssertion( "C1C=CC=CC=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506066") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:544-25-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:544-25-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23764564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24011338") AnnotationAssertion( "Patent:WO2011123198") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506066") AnnotationAssertion( "Wikipedia:Cycloheptatriene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohepta-1,3,5-triene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3,5-cycloheptatriene") AnnotationAssertion(Annotation( "IUPAC") "1H-[7]annulene") AnnotationAssertion(Annotation( "ChEBI") "Cycloheptatrien") AnnotationAssertion(Annotation( "ChEBI") "Tropyliden") AnnotationAssertion(Annotation( "ChEBI") "Zykloheptatrien") AnnotationAssertion(Annotation( "ChemIDplus") "cycloheptatriene") AnnotationAssertion(Annotation( "ChemIDplus") "tropilidene") AnnotationAssertion(Annotation( "ChemIDplus") "tropilidine") AnnotationAssertion( "CHEBI:37519") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohepta-1,3,5-triene") SubClassOf( ) SubClassOf( ) # Class: (clomiphene) AnnotationAssertion( "0") AnnotationAssertion( "C26H28ClNO") AnnotationAssertion( "InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3") AnnotationAssertion( "GKIRPKYJQBWNGO-UHFFFAOYSA-N") AnnotationAssertion( "405.95936") AnnotationAssertion( "405.18594") AnnotationAssertion( "CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2302126") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:911-45-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:911-45-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:911-45-5") AnnotationAssertion( "DrugBank:DB00882") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:700") AnnotationAssertion( "KEGG:C06917") AnnotationAssertion( "KEGG:D07726") AnnotationAssertion( "LINCS:LSM-2072") AnnotationAssertion( "Patent:US2914563") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clomiphene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "Clomifene") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "clomifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clomifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clomifenum") AnnotationAssertion( "CHEBI:3752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clomiphene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acid) AnnotationAssertion( "An acid is a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid).") AnnotationAssertion( "CHEBI:13800") AnnotationAssertion( "CHEBI:13801") AnnotationAssertion( "CHEBI:22209") AnnotationAssertion( "CHEBI:2426") AnnotationAssertion( "KEGG:C00174") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Saeure") AnnotationAssertion(Annotation( "ChEBI") "Saeuren") AnnotationAssertion(Annotation( "IUPAC") "acide") AnnotationAssertion(Annotation( "ChEBI") "acido") AnnotationAssertion(Annotation( "ChEBI") "acids") AnnotationAssertion( "CHEBI:37527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acid") SubClassOf( ) # Class: (cyclohexenecarboxylate ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclohexenecarboxylate esters") AnnotationAssertion( "CHEBI:37529") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexenecarboxylate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azo compound) AnnotationAssertion( "Derivatives of diazene with the general structure R-N=N-R'.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azo compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azo compounds") AnnotationAssertion( "CHEBI:37533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azo compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clonazepam) AnnotationAssertion( "1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation.") AnnotationAssertion( "0") AnnotationAssertion( "C15H10ClN3O3") AnnotationAssertion( "InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)") AnnotationAssertion( "DGBIGWXXNGSACT-UHFFFAOYSA-N") AnnotationAssertion( "315.71100") AnnotationAssertion( "315.04107") AnnotationAssertion( "[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1") AnnotationAssertion( "CHEBI:102465") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:759557") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1622-61-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1622-61-3") AnnotationAssertion( "DrugBank:DB01068") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:703") AnnotationAssertion( "KEGG:D00280") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10633040") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12213069") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion( "Patent:US3116203") AnnotationAssertion( "Patent:US3121076") AnnotationAssertion( "Patent:US3335181") AnnotationAssertion( "Wikipedia:Clonazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "CLONAZEPAM") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dihydro-7-nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "5-(2-chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "5-(o-chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonazepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonazepamum") AnnotationAssertion( "CHEBI:3756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clonazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benproperine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-benproperine. It is used as a cough suppressant in non-productive cough.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2156-27-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2156-27-6") AnnotationAssertion( "KEGG:D07512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12567913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12567915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15005888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16280263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16297353") AnnotationAssertion( "Patent:GB914008") AnnotationAssertion( "Patent:US3117059") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1258822") AnnotationAssertion( "Wikipedia:Benproperine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-[1-(2-benzylphenoxy)propan-2-yl]piperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-benproperine") AnnotationAssertion(Annotation( "ChemIDplus") "1-[2-(2-benzylphenoxy)-1-methylethyl]piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-{1-methyl-2-[(alpha-phenyl-o-tolyl)oxy]ethyl}piperidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benproperina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benproperine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benproperinum") AnnotationAssertion(Annotation( "ChEBI") "rac-benproperine") AnnotationAssertion( "CHEBI:37560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benproperine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trialkyl phosphate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trialkyl phosphates") AnnotationAssertion( "CHEBI:37562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trialkyl phosphate") SubClassOf( ) # Class: (gallate ester) AnnotationAssertion( "A benzoate ester that is any ester resulting from the formal condensation of the carboxy group of gallic acid (3,4,5-trihydroxybenzoic acid) with an alcoholic or phenolic hydroxy group.") AnnotationAssertion(Annotation( "ChEBI") "gallate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,4,5-trihydroxybenzoate ester") AnnotationAssertion(Annotation( "ChEBI") "3,4,5-trihydroxybenzoate esters") AnnotationAssertion(Annotation( "ChEBI") "gallate esters") AnnotationAssertion( "CHEBI:37576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heteroatomic molecular entity) AnnotationAssertion( "A molecular entity consisting of two or more chemical elements.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chemical compound") AnnotationAssertion(Annotation( "ChEBI") "heteroatomic molecular entities") AnnotationAssertion( "CHEBI:37577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroatomic molecular entity") SubClassOf( ) # Class: (halide) AnnotationAssertion( "Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements.") AnnotationAssertion( "Wikipedia:Halide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halides") AnnotationAssertion( "CHEBI:37578") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halide") SubClassOf( ) SubClassOf( ) # Class: (gamma-lactone) AnnotationAssertion( "A lactone having a five-membered lactone ring.") AnnotationAssertion( "0") AnnotationAssertion( "C4H3O2R3") AnnotationAssertion( "83.066") AnnotationAssertion( "83.01330") AnnotationAssertion( "O1C(C(C(C1=O)*)*)*") AnnotationAssertion( "CHEBI:13194") AnnotationAssertion( "CHEBI:18937") AnnotationAssertion( "CHEBI:22971") AnnotationAssertion( "CHEBI:541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18789684") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Lactone") AnnotationAssertion(Annotation( "ChEBI") "1,4-lactones") AnnotationAssertion(Annotation( "UniProt") "a 1,4-lactone") AnnotationAssertion(Annotation( "ChEBI") "butyrolactones") AnnotationAssertion(Annotation( "ChEBI") "gamma-Laktone") AnnotationAssertion(Annotation( "ChEBI") "gamma-lactona") AnnotationAssertion(Annotation( "ChEBI") "gamma-lactonas") AnnotationAssertion(Annotation( "ChEBI") "gamma-lactones") AnnotationAssertion( "CHEBI:37581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-lactone") SubClassOf( ) # Class: (trisodium phosphate) AnnotationAssertion( "0") AnnotationAssertion( "Na3O4P") AnnotationAssertion( "InChI=1S/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3") AnnotationAssertion( "RYFMWSXOAZQYPI-UHFFFAOYSA-K") AnnotationAssertion( "163.94067") AnnotationAssertion( "163.92273") AnnotationAssertion( "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7601-54-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7601-54-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:13228") AnnotationAssertion( "Wikipedia:Sodium_phosphates") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trisodium phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Na3PO4") AnnotationAssertion(Annotation( "ChemIDplus") "Trinatriumphosphat") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid trisodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "sodium orthophosphate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sodium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium phosphate, tribasic") AnnotationAssertion(Annotation( "ChEBI") "tertiaeres Natriumphosphat(V)") AnnotationAssertion(Annotation( "ChemIDplus") "tertiary sodium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tribasic sodium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tribasic sodium phosphate") AnnotationAssertion( "CHEBI:37583") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trisodium phosphate") SubClassOf( ) # Class: (nicotinic acid dinucleotide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nicotinic acid dinucleotides") AnnotationAssertion( "CHEBI:37584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinic acid dinucleotide") SubClassOf( ) SubClassOf( ) # Class: (sodium dihydrogenphosphate) AnnotationAssertion( "0") AnnotationAssertion( "H2NaO4P") AnnotationAssertion( "InChI=1S/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1") AnnotationAssertion( "AJPJDKMHJJGVTQ-UHFFFAOYSA-M") AnnotationAssertion( "119.97701") AnnotationAssertion( "119.95884") AnnotationAssertion( "[Na+].OP(O)([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7558-80-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7558-80-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:12533") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium dihydrogenphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NaH2PO4") AnnotationAssertion(Annotation( "ChemIDplus") "monosodium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid, monosodium salt") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sodium dihydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium phosphate monobasic anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "sodium phosphate, monobasic") AnnotationAssertion( "CHEBI:37585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium dihydrogenphosphate") SubClassOf( ) # Class: (sodium phosphate) AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7632-05-5") AnnotationAssertion( "Wikipedia:Sodium_phosphates") AnnotationAssertion(Annotation( "ChemIDplus") "sodium phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "phosphoric acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "sodium orthophosphate") AnnotationAssertion(Annotation( "ChEBI") "sodium phosphates") AnnotationAssertion(Annotation( "ChemIDplus") "sodium salt of phosphoric acid") AnnotationAssertion( "CHEBI:37586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phosphonic acid derivative) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphonic acid derivatives") AnnotationAssertion( "CHEBI:37588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonic acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic phosphonate) AnnotationAssertion( "CHEBI:25709") AnnotationAssertion( "CHEBI:37591") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic phosphonates") AnnotationAssertion( "CHEBI:37592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic phosphonate") SubClassOf( ) SubClassOf( ) # Class: (nitrogen mustard) AnnotationAssertion( "Compounds having two beta-haloalkyl groups bound to a nitrogen atom, as in (X-CH2-CH2)2NR.") AnnotationAssertion( "Wikipedia:Nitrogen_mustard") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrogen mustards") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen mustard compound") AnnotationAssertion(Annotation( "ChEBI") "nitrogen mustard compounds") AnnotationAssertion(Annotation( "ChEBI") "nitrogen mustards") AnnotationAssertion( "CHEBI:37598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen mustard") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cis-octadec-9-ene) AnnotationAssertion( "0") AnnotationAssertion( "C18H36") AnnotationAssertion( "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17-") AnnotationAssertion( "HSNQNPCNYIJJHT-ZCXUNETKSA-N") AnnotationAssertion( "252.47844") AnnotationAssertion( "252.28170") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721559") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1779-13-1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-octadec-9-ene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-9-octadecene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-9-octadecene") AnnotationAssertion( "CHEBI:37604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cis-octadec-9-ene") SubClassOf( ) # Class: (octadec-9-ene) AnnotationAssertion( "0") AnnotationAssertion( "C18H36") AnnotationAssertion( "InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3") AnnotationAssertion( "HSNQNPCNYIJJHT-UHFFFAOYSA-N") AnnotationAssertion( "252.47844") AnnotationAssertion( "252.28170") AnnotationAssertion( "[H]C(CCCCCCCC)=C([H])CCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8330440") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadec-9-ene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadec-9-ene") SubClassOf( ) # Class: (octadecene) AnnotationAssertion( "An alkene that is octadecane containing one double bond at unspecified position.") AnnotationAssertion( "0") AnnotationAssertion( "C18H36") AnnotationAssertion( "252.479") AnnotationAssertion( "252.28170") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octadecene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecene") SubClassOf( ) # Class: (clorazepic acid) AnnotationAssertion( "A 1,4-benzodiazepinone in which the oxo group is at position 2, and which is substituted at positions 3, 5, and 7 by carboxy, phenyl and chloro groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C16H11ClN2O3") AnnotationAssertion( "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)") AnnotationAssertion( "XDDJGVMJFWAHJX-UHFFFAOYSA-N") AnnotationAssertion( "314.72300") AnnotationAssertion( "314.04582") AnnotationAssertion( "OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:757058") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23887-31-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23887-31-2") AnnotationAssertion( "DrugBank:DB00628") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:711") AnnotationAssertion( "KEGG:C06921") AnnotationAssertion( "Patent:NL6507637") AnnotationAssertion( "Patent:US3516988") AnnotationAssertion( "Wikipedia:Clorazepate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clorazepic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clorazepate") AnnotationAssertion( "CHEBI:3761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clorazepic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclohexadiene) AnnotationAssertion( "0") AnnotationAssertion( "C6H8") AnnotationAssertion( "80.128") AnnotationAssertion( "80.06260") AnnotationAssertion(Annotation( "ChEBI") "cyclohexadiene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclohexadienes") AnnotationAssertion(Annotation( "ChEBI") "dihydrobenzene") AnnotationAssertion(Annotation( "ChEBI") "dihydrobenzenes") AnnotationAssertion( "CHEBI:37613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclohexadiene") SubClassOf( ) # Class: (carboxamide) AnnotationAssertion( "An amide of a carboxylic acid, having the structure RC(=O)NR2. The term is used as a suffix in systematic name formation to denote the -C(=O)NH2 group including its carbon atom.") AnnotationAssertion( "0") AnnotationAssertion( "CNOR3") AnnotationAssertion( "42.01680") AnnotationAssertion( "41.99799") AnnotationAssertion( "[*]C(=O)N([*])[*]") AnnotationAssertion( "CHEBI:35354") AnnotationAssertion( "CHEBI:35355") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxamides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxamides") AnnotationAssertion(Annotation( "ChEBI") "primary carboxamide") AnnotationAssertion( "CHEBI:37622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glucose) AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1724626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:921-60-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-gluco-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glucose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L(-)-glucose") AnnotationAssertion( "CHEBI:37624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glucose") SubClassOf( ) # Class: (L-glucopyranose) AnnotationAssertion( "The L-enantiomer of glucopyranose.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-ZZWDRFIYSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2206321") AnnotationAssertion( "GlyGen:G16038XU") AnnotationAssertion( "GlyTouCan:G16038XU") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2206321") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "L-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a1211h-1x_1-5]/1/") AnnotationAssertion( "CHEBI:37627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glucopyranose") SubClassOf( ) SubClassOf( ) # Class: (alpha-L-glucose) AnnotationAssertion( "A L-glucopyranose with an alpha-configuration at the anomeric position.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-MDMQIMBFSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907372") AnnotationAssertion( "GlyGen:G15768VA") AnnotationAssertion( "GlyTouCan:G15768VA") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907372") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-L-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a1211h-1a_1-5]/1/") AnnotationAssertion( "CHEBI:37630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-L-glucose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-L-glucose) AnnotationAssertion( "A L-glucopyranose with a beta-configuration at the anomeric position.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-QYESYBIKSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1907373") AnnotationAssertion( "GlyGen:G59396XU") AnnotationAssertion( "GlyTouCan:G59396XU") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1907373") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a1211h-1b_1-5]/1/") AnnotationAssertion( "CHEBI:37631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-L-glucose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clotrimazole) AnnotationAssertion( "A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H17ClN2") AnnotationAssertion( "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H") AnnotationAssertion( "VNFPBHJOKIVQEB-UHFFFAOYSA-N") AnnotationAssertion( "344.83700") AnnotationAssertion( "344.10803") AnnotationAssertion( "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:622318") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23593-75-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23593-75-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:23593-75-1") AnnotationAssertion( "DrugBank:DB00257") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:719") AnnotationAssertion( "HMDB:HMDB0001922") AnnotationAssertion( "KEGG:C06922") AnnotationAssertion( "KEGG:D00282") AnnotationAssertion( "LINCS:LSM-5341") AnnotationAssertion( "PDBeChem:CL6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18728240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24892421") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:622318") AnnotationAssertion( "Wikipedia:Clotrimazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clotrimazole") AnnotationAssertion(Annotation( "KEGG_DRUG") "Clotrimazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(o-Chlorotrityl)imidazole") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lotrimin (TN)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Mycelex (TN)") AnnotationAssertion( "CHEBI:3764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clotrimazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clozapine) AnnotationAssertion( "A benzodiazepine that is 5H-dibenzo[b,e][1,4]diazepine substituted by a chloro group at position 8 and a 4-methylpiperazin-1-yl group at position 11. It is a second generation antipsychotic used in the treatment of psychiatric disorders like schizophrenia.") AnnotationAssertion( "0") AnnotationAssertion( "C18H19ClN4") AnnotationAssertion( "InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3") AnnotationAssertion( "QZUDBNBUXVUHMW-UHFFFAOYSA-N") AnnotationAssertion( "326.824") AnnotationAssertion( "326.12982") AnnotationAssertion( "N1=C(C2=CC=CC=C2NC3=CC=C(C=C13)Cl)N4CCN(CC4)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:0764984") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5786-21-0") AnnotationAssertion( "DrugBank:DB00363") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:722") AnnotationAssertion( "HMDB:HMDB0014507") AnnotationAssertion( "KEGG:C06924") AnnotationAssertion( "KEGG:D00283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18690109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18766167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24219174") AnnotationAssertion( "Patent:FR1334944") AnnotationAssertion( "Patent:NL293201") AnnotationAssertion( "Patent:US3539573") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:764984") AnnotationAssertion( "Wikipedia:Clozapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clozapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Clozapin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clozapina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clozapine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clozapinum") AnnotationAssertion( "CHEBI:3766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clozapine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucopyranose) AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucopyranose") SubClassOf( ) # Class: (sesquiterpene lactone) AnnotationAssertion( "Any member of a diverse class of complex, multicyclic phytochemicals showing a variety of skeleton arrangements and bioactivities, and having in common a sesquiterpenoid structure including a lactone ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sesquiterpene lactones") AnnotationAssertion( "CHEBI:37667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sesquiterpene lactone") SubClassOf( ) SubClassOf( ) # Class: (terpene lactone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "terpene lactones") AnnotationAssertion( "CHEBI:37668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpene lactone") SubClassOf( ) SubClassOf( ) # Class: (protease inhibitor) AnnotationAssertion( "A compound which inhibits or antagonizes the biosynthesis or actions of proteases (endopeptidases).") AnnotationAssertion( "Wikipedia:Protease_inhibitor_(biology)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "protease inhibitors") AnnotationAssertion( "CHEBI:37670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protease inhibitor") SubClassOf( ) # Class: ((1->3)-beta-D-glucan) AnnotationAssertion( "A beta-D-glucan in which the glucose units are connected by (1->3) linkages.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H10O5)n.H2O") AnnotationAssertion( "CHEBI:10800") AnnotationAssertion( "CHEBI:10802") AnnotationAssertion( "CHEBI:18922") AnnotationAssertion( "CHEBI:530") AnnotationAssertion( "CHEBI:60750") AnnotationAssertion( "KEGG:C00965") AnnotationAssertion( "KEGG:G10477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27562783") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->3)-beta-D-glucopyranan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,3-beta-D-Glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,3-beta-D-Glucosyl)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,3-beta-D-Glucosyl)n-1") AnnotationAssertion(Annotation( "IUBMB") "(1,3-beta-D-glucosyl)n") AnnotationAssertion(Annotation( "UniProt") "(1,3-beta-D-glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-beta-D-Glucan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,3-beta-Glucan") AnnotationAssertion(Annotation( "ChEBI") "beta-(1,3)-glucan") AnnotationAssertion(Annotation( "ChEBI") "beta-1,3-glucan") AnnotationAssertion(Annotation( "ChEBI") "callose") AnnotationAssertion(Annotation( "ChEBI") "curdlan") AnnotationAssertion(Annotation( "ChEBI") "zymosan") AnnotationAssertion( "CHEBI:37671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1->3)-beta-D-glucan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ajmalan) AnnotationAssertion( "0") AnnotationAssertion( "C20H26N2") AnnotationAssertion( "InChI=1S/C20H26N2/c1-3-12-11-22-17-8-13(12)14-9-20(10-18(14)22)15-6-4-5-7-16(15)21(2)19(17)20/h4-7,12-14,17-19H,3,8-11H2,1-2H3/t12-,13+,14?,17+,18+,19+,20+/m1/s1") AnnotationAssertion( "AJONLKUQHMDAFG-PAPVJSBLSA-N") AnnotationAssertion( "294.43392") AnnotationAssertion( "294.20960") AnnotationAssertion( "[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]") AnnotationAssertion( "CHEBI:22274") AnnotationAssertion( "CHEBI:35913") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:893162") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ajmalan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ajmalan") SubClassOf( ) SubClassOf( ) # Class: (mannose) AnnotationAssertion( "An aldohexose that is the C-2 epimer of glucose.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion( "CHEBI:14575") AnnotationAssertion( "CHEBI:33930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16180318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24407290") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manno-hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "mannose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "Man") AnnotationAssertion( "CHEBI:37684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mannose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protein kinase inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "protein kinase inhibitors") AnnotationAssertion( "CHEBI:37699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein kinase inhibitor") SubClassOf( ) # Class: (EC 2.7.11.13 (protein kinase C) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of protein kinase C (EC 2.7.11.13).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (diacylglycerol-dependent) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.13 (protein kinase C) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.13 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.13 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCalpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCalpha inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCbeta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCbeta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCdelta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCdelta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCepsilon inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCepsilon inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCgamma inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCgamma inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKCzeta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKCzeta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKN3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKN3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Pkc1p inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Pkc1p inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK24 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK24 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cPKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cPKC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cPKCalpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cPKCalpha inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cPKCbeta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cPKCbeta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cPKCgamma inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cPKCgamma inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium-dependent protein kinase C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium-dependent protein kinase C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium-independent protein kinase C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium-independent protein kinase C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium/phospholipid dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium/phospholipid dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nPKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nPKC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nPKCdelta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nPKCdelta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nPKCepsilon inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nPKCepsilon inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nPKCeta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nPKCeta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nPKCtheta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nPKCtheta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase C (EC 2.7.11.13) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase C (EC 2.7.11.13) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase Cepsilon inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase Cepsilon inhibitors") AnnotationAssertion( "CHEBI:37700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.13 (protein kinase C) inhibitor") SubClassOf( ) # Class: (mixed diacylamine) AnnotationAssertion( "Any imide in which the acyl substituents are any two from carboacyl, sulfonyl and phosphoryl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mixed diacylamines") AnnotationAssertion( "CHEBI:37716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mixed diacylamine") SubClassOf( ) # Class: (EC 3.1.1.8 (cholinesterase) inhibitor) AnnotationAssertion( "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of cholinesterase (EC 3.1.1.8).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BChE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BChE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BtChoEase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BtChoEase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.8 (cholinesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.8 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.8 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "anticholineesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "anticholineesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "anticholinesterase") AnnotationAssertion(Annotation( "ChEBI") "anticholinesterases") AnnotationAssertion(Annotation( "ChEBI") "benzoylcholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "benzoylcholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "butyrylcholine esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "butyrylcholine esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "butyrylcholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "butyrylcholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "choline esterase II (unspecific) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "choline esterase II (unspecific) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "choline esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "choline esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase (EC 3.1.1.8) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase (EC 3.1.1.8) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-specific cholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-specific cholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "propionylcholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "propionylcholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pseudocholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pseudocholinesterase inhibitors") AnnotationAssertion( "CHEBI:37733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.8 (cholinesterase) inhibitor") SubClassOf( ) # Class: (phosphoric ester) AnnotationAssertion( "CHEBI:26019") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric ester") SubClassOf( ) SubClassOf( ) # Class: (phosphonic ester) AnnotationAssertion( "A phosphonic acid derivative in which one or both OH groups have been esterified.") AnnotationAssertion( "CHEBI:26068") AnnotationAssertion( "CHEBI:4861") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phosphonate esters") AnnotationAssertion( "CHEBI:37735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonic ester") SubClassOf( ) SubClassOf( ) # Class: (glycerophospholipid) AnnotationAssertion( "Any glycerolipid having a phosphate group ester-linked to a terminal carbon of the glycerol backbone.") AnnotationAssertion( "CHEBI:24362") AnnotationAssertion( "CHEBI:5456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17393491") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerophospholipids") AnnotationAssertion(Annotation( "ChEBI") "phosphatide") AnnotationAssertion(Annotation( "ChEBI") "phosphatides") AnnotationAssertion(Annotation( "ChEBI") "phosphoglyceride") AnnotationAssertion(Annotation( "ChEBI") "phosphoglycerides") AnnotationAssertion( "CHEBI:37739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophospholipid") SubClassOf( ) SubClassOf( ) # Class: (halogen oxide) AnnotationAssertion(Annotation( "ChEBI") "halogen oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halogen oxides") AnnotationAssertion( "CHEBI:37749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halogen oxide") SubClassOf( ) SubClassOf( ) # Class: (chlorine oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorine oxides") AnnotationAssertion( "CHEBI:37750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine oxide") SubClassOf( ) # Class: (iodoalkane) AnnotationAssertion( "Any haloalkane carrying at least one iodo group.") AnnotationAssertion(Annotation( "ChEBI") "iodoalkane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl iodide") AnnotationAssertion(Annotation( "ChEBI") "alkyl iodides") AnnotationAssertion(Annotation( "ChEBI") "iodoalkanes") AnnotationAssertion( "CHEBI:37757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodoalkane") SubClassOf( ) # Class: (iodoform) AnnotationAssertion( "0") AnnotationAssertion( "CHI3") AnnotationAssertion( "InChI=1S/CHI3/c2-1(3)4/h1H") AnnotationAssertion( "OKJPEAGHQZHRQV-UHFFFAOYSA-N") AnnotationAssertion( "393.73205") AnnotationAssertion( "393.72124") AnnotationAssertion( "[H]C(I)(I)I") AnnotationAssertion( "CHEBI:29364") AnnotationAssertion( "CHEBI:31706") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-47-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-47-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4579") AnnotationAssertion( "KEGG:D01910") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodoform") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CHI3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Jodoform") AnnotationAssertion(Annotation( "ChemIDplus") "carbon triiodide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "triiodomethane") AnnotationAssertion( "CHEBI:37758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodoform") SubClassOf( ) # Class: (elemental tin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental tin") SubClassOf( ) # Class: (organic phosphoramidate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic phosphoramidates") AnnotationAssertion( "CHEBI:37773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic phosphoramidate") SubClassOf( ) # Class: (acyclic phosphorus acid anhydride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyclic phosphorus acid anhydrides") AnnotationAssertion( "CHEBI:37786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic phosphorus acid anhydride") SubClassOf( ) # Class: (amino sulfonic acid) AnnotationAssertion( "An organosulfonic acid containing one or more amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino sulfonic acids") AnnotationAssertion(Annotation( "ChEBI") "aminosulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "aminosulfonic acids") AnnotationAssertion( "CHEBI:37793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino sulfonic acid") SubClassOf( ) SubClassOf( ) # Class: (penicillanic acid) AnnotationAssertion( "A penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO3S") AnnotationAssertion( "InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1") AnnotationAssertion( "RBKMMJSQKNKNEV-RITPCOANSA-N") AnnotationAssertion( "201.24388") AnnotationAssertion( "201.04596") AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4677775") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-53-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4677775") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "penicillanic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion( "CHEBI:37806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillanic acid") SubClassOf( ) # Class: (butane) AnnotationAssertion( "A straight chain alkane composed of 4 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10") AnnotationAssertion( "InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3") AnnotationAssertion( "IJDNQMDRQITEOD-UHFFFAOYSA-N") AnnotationAssertion( "58.12220") AnnotationAssertion( "58.07825") AnnotationAssertion( "CCCC") AnnotationAssertion( "CHEBI:22945") AnnotationAssertion( "CHEBI:25462") AnnotationAssertion( "CHEBI:44430") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969129") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-97-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-97-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1148") AnnotationAssertion( "PDBeChem:NBU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24179026") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969129") AnnotationAssertion( "Wikipedia:Butane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butane") AnnotationAssertion(Annotation( "UniProt") "butane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E 943a") AnnotationAssertion(Annotation( "ChEBI") "E-943a") AnnotationAssertion(Annotation( "ChEBI") "E943a") AnnotationAssertion(Annotation( "PDBeChem") "N-BUTANE") AnnotationAssertion(Annotation( "ChEBI") "R-600") AnnotationAssertion(Annotation( "ChEBI") "n-Butan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-C4H10") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-butane") AnnotationAssertion( "CHEBI:37808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfuric acid derivative) AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid derivatives") AnnotationAssertion( "CHEBI:37826") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfuric acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentane) AnnotationAssertion( "A straight chain alkane consisting of 5 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12") AnnotationAssertion( "InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3") AnnotationAssertion( "OFBQJSOFQDEBGM-UHFFFAOYSA-N") AnnotationAssertion( "72.14878") AnnotationAssertion( "72.09390") AnnotationAssertion( "CCCCC") AnnotationAssertion( "CHEBI:25888") AnnotationAssertion( "CHEBI:25889") AnnotationAssertion( "CHEBI:43771") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969132") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-66-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-66-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1766") AnnotationAssertion( "HMDB:HMDB0029603") AnnotationAssertion( "PDBeChem:LNK") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14664856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24284369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24702114") AnnotationAssertion( "Wikipedia:Pentane") AnnotationAssertion(Annotation( "PDBeChem") "PENTANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]3-CH3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Pentan") AnnotationAssertion(Annotation( "ChEBI") "R-601") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-pentane") AnnotationAssertion( "CHEBI:37830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboacyl group) AnnotationAssertion( "A carboacyl group is a group formed by loss of at least one OH from the carboxy group of a carboxylic acid.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboacyl groups") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxylic acyl group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "carboxylic acyl groups") AnnotationAssertion( "CHEBI:37838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboacyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazopyrazine) AnnotationAssertion(Annotation( "ChEBI") "imidazopyrazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazopyrazines") AnnotationAssertion( "CHEBI:37847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazopyrazine") SubClassOf( ) SubClassOf( ) # Class: (plant hormone) AnnotationAssertion( "A plant growth regulator that modulates the formation of stems, leaves and flowers, as well as the development and ripening of fruit. The term includes endogenous and non-endogenous compounds (e.g. active compounds produced by bacteria on the leaf surface) as well as semi-synthetic and fully synthetic compounds.") AnnotationAssertion( "CHEBI:26158") AnnotationAssertion( "Wikipedia:Phytohormone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phytohormone") AnnotationAssertion(Annotation( "ChEBI") "phytohormones") AnnotationAssertion(Annotation( "ChEBI") "plant growth factor") AnnotationAssertion(Annotation( "ChEBI") "plant growth factors") AnnotationAssertion(Annotation( "ChEBI") "plant growth hormone") AnnotationAssertion(Annotation( "ChEBI") "plant growth hormones") AnnotationAssertion(Annotation( "ChEBI") "plant hormones") AnnotationAssertion( "CHEBI:37848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plant hormone") SubClassOf( ) SubClassOf( ) # Class: (organoammonium sulfate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organoammonium sulfates") AnnotationAssertion( "CHEBI:37852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoammonium sulfate salt") SubClassOf( ) SubClassOf( ) # Class: (phosphate salt) AnnotationAssertion(Annotation( "ChEBI") "phosphate salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Phosphatsalz") AnnotationAssertion(Annotation( "ChEBI") "Phosphatsalze") AnnotationAssertion(Annotation( "ChEBI") "phosphate salts") AnnotationAssertion( "CHEBI:37853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate salt") SubClassOf( ) # Class: (chalcoperoxol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chalcoperoxol") SubClassOf( ) # Class: (aluminium tristearate) AnnotationAssertion( "0") AnnotationAssertion( "C54H105AlO6") AnnotationAssertion( "InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3") AnnotationAssertion( "CEGOLXSVJUTHNZ-UHFFFAOYSA-K") AnnotationAssertion( "877.38940") AnnotationAssertion( "876.77265") AnnotationAssertion( "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:637-12-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium trioctadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum stearate") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum(III) stearate") AnnotationAssertion(Annotation( "ChemIDplus") "Octadecanoic acid, aluminum salt") AnnotationAssertion( "CHEBI:37867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium tristearate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octanediol) AnnotationAssertion( "A glycol in which the two hydroxy groups are on different carbon atoms of an unbranched saturated chain of eight carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C8H18O2") AnnotationAssertion( "146.228") AnnotationAssertion( "146.13068") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octanediol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octanediol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adrenergic agonist) AnnotationAssertion( "An agent that selectively binds to and activates adrenergic receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adrenergic agonists") AnnotationAssertion(Annotation( "ChEBI") "adrenergic receptor agonist") AnnotationAssertion(Annotation( "IUPHAR") "adrenoceptor agonists") AnnotationAssertion(Annotation( "ChEBI") "adrenomimetic") AnnotationAssertion(Annotation( "ChEBI") "adrenomimetics") AnnotationAssertion( "CHEBI:37886") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenergic agonist") SubClassOf( ) # Class: (adrenergic antagonist) AnnotationAssertion( "An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adrenergic antagonists") AnnotationAssertion(Annotation( "ChEBI") "adrenergic blockaders") AnnotationAssertion(Annotation( "ChEBI") "adrenergic blocker") AnnotationAssertion(Annotation( "ChEBI") "adrenergic blockers") AnnotationAssertion(Annotation( "ChEBI") "adrenergic receptor blockaders") AnnotationAssertion(Annotation( "IUPHAR") "adrenoceptor antagonists") AnnotationAssertion( "CHEBI:37887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenergic antagonist") SubClassOf( ) # Class: (alpha-adrenergic antagonist) AnnotationAssertion( "An agent that binds to but does not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous alpha-adrenergic agonists. alpha-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic antagonists") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic blocker") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic blockers") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic receptor blockaders") AnnotationAssertion(Annotation( "IUPHAR") "alpha-adrenoceptor antagonists") AnnotationAssertion( "CHEBI:37890") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-adrenergic antagonist") SubClassOf( ) SubClassOf( ) # Class: (oligosaccharide sulfate) AnnotationAssertion( "Any carbohydrate sulfate that is an oligosaccharide carrying at least one O-sulfo substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oligosaccharide sulfates") AnnotationAssertion( "CHEBI:37909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oligosaccharide sulfate") SubClassOf( ) SubClassOf( ) # Class: (indene) AnnotationAssertion( "0") AnnotationAssertion( "C9H8") AnnotationAssertion( "116.160") AnnotationAssertion( "116.06260") AnnotationAssertion( "CHEBI:24791") AnnotationAssertion( "CHEBI:35303") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "indene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indene") SubClassOf( ) # Class: (indane) AnnotationAssertion( "An ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10") AnnotationAssertion( "InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2") AnnotationAssertion( "PQNFLJBBNBOBRQ-UHFFFAOYSA-N") AnnotationAssertion( "118.17570") AnnotationAssertion( "118.07825") AnnotationAssertion( "C1Cc2ccccc2C1") AnnotationAssertion( "CHEBI:24790") AnnotationAssertion( "CHEBI:30428") AnnotationAssertion( "CHEBI:422620") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904376") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:496-11-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:496-11-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:67817") AnnotationAssertion( "HMDB:HMDB0059837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24784750") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1904376") AnnotationAssertion( "Wikipedia:Indane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydro-1H-indene") AnnotationAssertion(Annotation( "IUPAC") "indane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Indan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzocyclopentane") AnnotationAssertion( "CHEBI:37911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indane") SubClassOf( ) SubClassOf( ) # Class: (hydroxycoumarin) AnnotationAssertion( "Any coumarin carrying at least one hydroxy substituent.") AnnotationAssertion( "CHEBI:24691") AnnotationAssertion( "CHEBI:24692") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxycoumarins") AnnotationAssertion( "CHEBI:37912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxycoumarin") SubClassOf( ) # Class: (pyridazines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridazines") SubClassOf( ) # Class: (arbekacin) AnnotationAssertion( "A kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring.") AnnotationAssertion( "0") AnnotationAssertion( "C22H44N6O10") AnnotationAssertion( "InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1") AnnotationAssertion( "MKKYBZZTJQGVCD-XTCKQBCOSA-N") AnnotationAssertion( "552.61920") AnnotationAssertion( "552.31189") AnnotationAssertion( "NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51025-85-5") AnnotationAssertion( "DrugBank:DB06696") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:235") AnnotationAssertion( "KEGG:D07462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14982763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15616309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15808488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16569844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17158944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18320181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18362191") AnnotationAssertion( "Patent:DE2350169") AnnotationAssertion( "Patent:EP2199280") AnnotationAssertion( "Patent:US4107424") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5895351") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-4-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyloxy)-3-hydroxycyclohexyl]-2-hydroxybutanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "ABK") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "arbekacin") AnnotationAssertion( "CHEBI:37922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arbekacin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atazanavir) AnnotationAssertion( "A heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV).") AnnotationAssertion( "0") AnnotationAssertion( "C38H52N6O7") AnnotationAssertion( "InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1") AnnotationAssertion( "AXRYRYVKAWYZBR-GASGPIRDSA-N") AnnotationAssertion( "704.85550") AnnotationAssertion( "704.38975") AnnotationAssertion( "COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:198904-31-3") AnnotationAssertion( "DrugBank:DB01072") AnnotationAssertion( "KEGG:D07471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15156449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15353575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15645003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15737947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17376023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17619250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18389089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24108452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24314017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8101951") AnnotationAssertion( "Wikipedia:Atazanavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ATZ") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "atazanavir") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "atazanavirum") AnnotationAssertion( "CHEBI:37924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atazanavir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xanthene dye) AnnotationAssertion( "A dye derived by condensation of phthalic anhydride with resorcinol (and derivatives) or m-aminophenol (and derivatives).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xanthene dyes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xanthene dye") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenothiazine antipsychotic drug) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenothiazine antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "phenothiazine antipsychotics") AnnotationAssertion(Annotation( "ChEBI") "phenothiazine neuroleptics") AnnotationAssertion( "CHEBI:37930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenothiazine antipsychotic drug") SubClassOf( ) # Class: (10H-phenothiazine) AnnotationAssertion( "The 10H-tautomer of phenothiazine.") AnnotationAssertion( "0") AnnotationAssertion( "C12H9NS") AnnotationAssertion( "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H") AnnotationAssertion( "WJFKNYWRSNBZNX-UHFFFAOYSA-N") AnnotationAssertion( "199.27260") AnnotationAssertion( "199.04557") AnnotationAssertion( "N1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:143237") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-84-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:92-84-2") AnnotationAssertion( "LINCS:LSM-3324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25382702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26661932") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:143237") AnnotationAssertion( "Wikipedia:Phenothiazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10H-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10H-Phenothiazin") AnnotationAssertion(Annotation( "ChemIDplus") "dibenzo-1,4-thiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenothiazine") AnnotationAssertion( "CHEBI:37931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "10H-phenothiazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenothiazine) AnnotationAssertion( "0") AnnotationAssertion( "C12H9NS") AnnotationAssertion( "199.273") AnnotationAssertion( "199.04557") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Phenothiazin") AnnotationAssertion( "CHEBI:37932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenothiazine") SubClassOf( ) SubClassOf( ) # Class: (4aH-phenothiazine) AnnotationAssertion( "0") AnnotationAssertion( "C12H9NS") AnnotationAssertion( "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H") AnnotationAssertion( "UTOHXUCINHSOMQ-UHFFFAOYSA-N") AnnotationAssertion( "199.27260") AnnotationAssertion( "199.04557") AnnotationAssertion( "S1C2C=CC=CC2=Nc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1211644") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4aH-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4aH-phenothiazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1H-phenothiazine) AnnotationAssertion( "0") AnnotationAssertion( "C12H9NS") AnnotationAssertion( "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2") AnnotationAssertion( "QWXDTDWOYQPERX-UHFFFAOYSA-N") AnnotationAssertion( "199.27260") AnnotationAssertion( "199.04557") AnnotationAssertion( "C1C=CC=C2Sc3ccccc3N=C12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-phenothiazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3H-phenothiazine) AnnotationAssertion( "0") AnnotationAssertion( "C12H9NS") AnnotationAssertion( "InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2") AnnotationAssertion( "FIICCGOYRVMEPV-UHFFFAOYSA-N") AnnotationAssertion( "199.27260") AnnotationAssertion( "199.04557") AnnotationAssertion( "C1C=CC2=Nc3ccccc3SC2=C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37935") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3H-phenothiazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bamethan) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37936") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bamethan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bethanidine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15N3") AnnotationAssertion( "InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)") AnnotationAssertion( "NIVZHWNOUVJHKV-UHFFFAOYSA-N") AnnotationAssertion( "177.24632") AnnotationAssertion( "177.12660") AnnotationAssertion( "CN\\C(NCc1ccccc1)=N/C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2088068") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2092860") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2937259") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-73-2") AnnotationAssertion( "DrugBank:DB00217") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:359") AnnotationAssertion( "Patent:GB1084461") AnnotationAssertion( "Patent:GB1111564") AnnotationAssertion( "Patent:US3168562") AnnotationAssertion( "Wikipedia:Bethanidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-benzyl-2,3-dimethylguanidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-dimethyl-N''-(phenylmethyl)-guanidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betanidina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betanidine") AnnotationAssertion(Annotation( "ChemIDplus") "betanidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "betanidinum") AnnotationAssertion( "CHEBI:37937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bethanidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopentapyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclopentapyridines") AnnotationAssertion( "CHEBI:37940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentapyridine") SubClassOf( ) SubClassOf( ) # Class: (clopidogrel) AnnotationAssertion( "A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClNO2S") AnnotationAssertion( "InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1") AnnotationAssertion( "GKTWGGQPFAXNFI-HNNXBMFYSA-N") AnnotationAssertion( "321.82200") AnnotationAssertion( "321.05903") AnnotationAssertion( "COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8151914") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113665-84-2") AnnotationAssertion( "DrugBank:DB00758") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:708") AnnotationAssertion( "LINCS:LSM-5415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11095576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11701941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16802846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18520712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18708826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19573725") AnnotationAssertion( "Patent:EP281459") AnnotationAssertion( "Patent:EP99802") AnnotationAssertion( "Patent:US4529596") AnnotationAssertion( "Patent:US4847265") AnnotationAssertion( "Wikipedia:Clopidogrel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-Clopidogrel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clopidogrel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clopidogrelum") AnnotationAssertion( "CHEBI:37941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clopidogrel") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thienopyridine) AnnotationAssertion( "Any organic heterobicyclic compound whose skeleton results from the formal ortho-fusion of any bond of a pyridine with any bond of a thiophene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thienopyridines") AnnotationAssertion( "CHEBI:37942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thienopyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (colistin) AnnotationAssertion( "A multi-component mixture comprising mostly of colistin A (R = Me) and B (R = H), with small amounts of colistin C and other polymyxins, produced by certain strains of Bacillus polymyxa var. colistinus. An antibiotic, it is used as its sulfate salt (for oral or topical use) or as the sodium salt of the N-methylsulfonic acid derivative (the injectable form) in the treatment of severe Gram-negative infections, partiularly those due to Pseudomonas aeruginosa.") AnnotationAssertion( "0") AnnotationAssertion( "C52H97N16O13R") AnnotationAssertion( "1154.428") AnnotationAssertion( "1153.74210") AnnotationAssertion( "C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCN)=O)CCN)=O)CC(C)C)=O)CC(C)C)=O)CCN)=O)=O)CCN)=O)[C@@H](C)O)=O)CCN)=O)CCC[C@@H](C*)C") AnnotationAssertion( "CHEBI:34651") AnnotationAssertion( "CHEBI:472593") AnnotationAssertion( "CHEBI:560465") AnnotationAssertion( "CHEBI:566816") AnnotationAssertion( "CHEBI:596826") AnnotationAssertion( "CHEBI:597111") AnnotationAssertion( "CHEBI:600596") AnnotationAssertion( "CHEBI:659853") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1066-17-7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1264-72-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1264-72-8") AnnotationAssertion( "DrugBank:DB00803") AnnotationAssertion( "KEGG:C13768") AnnotationAssertion( "KEGG:D02138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15825037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17145797") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17562800") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17576842") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17606684") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17620384") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17646423") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17846127") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17876007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25322351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26252512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26415906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26488563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26730548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27160031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27411324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27480806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27524102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27552304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27684296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27743779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27790432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27793510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27891118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27917926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28018876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28029008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28215823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28257552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28267594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28267779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28300674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28315729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28321410") AnnotationAssertion(Annotation( "ChEMBL") "Colistin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "colistina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "colistine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "colistinum") AnnotationAssertion(Annotation( "ChemIDplus") "polymyxin E") AnnotationAssertion( "CHEBI:37943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polysaccharide sulfate) AnnotationAssertion( "Any carbohydrate sulfate that is a polysaccharide carrying at least one O-sulfo substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polysaccharide sulfates") AnnotationAssertion( "CHEBI:37944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysaccharide sulfate") SubClassOf( ) SubClassOf( ) # Class: (dibekacin) AnnotationAssertion( "A kanamycin that is kanamycin B lacking the 3- and 4-hydroxy groups on the 2,6-diaminosugar ring.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37N5O8") AnnotationAssertion( "InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "JJCQSGDBDPYCEO-XVZSLQNASA-N") AnnotationAssertion( "451.51528") AnnotationAssertion( "451.26421") AnnotationAssertion( "NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1441606") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34493-98-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:855") AnnotationAssertion( "KEGG:D07811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20922036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20936279") AnnotationAssertion( "Patent:CN101278900") AnnotationAssertion( "Patent:CN101575354") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1441606") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3',4'-Dideoxykanamycin B") AnnotationAssertion(Annotation( "KEGG_DRUG") "DKM") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-Amino-3-deoxy-alpha-D-glucopyranosyl-(1-4)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl-(1-6))-2-deoxy-L-streptamine") AnnotationAssertion(Annotation( "ChemIDplus") "Panamicin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dibekacin") AnnotationAssertion( "CHEBI:37945") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibekacin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzothiazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiazoles") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (oxaspiro compound) AnnotationAssertion( "A spiro compound in which at least one of the cyclic components is an oxygen heterocyle.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxaspiro compounds") AnnotationAssertion( "CHEBI:37948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxaspiro compound") SubClassOf( ) # Class: (azacycloalkane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azacycloalkanes") AnnotationAssertion( "CHEBI:37949") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azacycloalkane") SubClassOf( ) SubClassOf( ) # Class: (hexoprenaline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexoprenaline") SubClassOf( ) # Class: (H1-receptor antagonist) AnnotationAssertion( "H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22035879") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "H1 antihistaminics") AnnotationAssertion(Annotation( "IUPHAR") "H1 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "H1 receptor blockaders") AnnotationAssertion(Annotation( "ChEBI") "H1-receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "H1-receptor blocker") AnnotationAssertion(Annotation( "ChEBI") "H1-receptor blockers") AnnotationAssertion(Annotation( "ChEBI") "classical antihistamines") AnnotationAssertion(Annotation( "ChEBI") "classical antihistaminics") AnnotationAssertion( "CHEBI:37955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "H1-receptor antagonist") SubClassOf( ) # Class: (histamine antagonist) AnnotationAssertion( "Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22035879") AnnotationAssertion( "Wikipedia:Antihistamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihistamine") AnnotationAssertion(Annotation( "ChEBI") "antihistamines") AnnotationAssertion(Annotation( "ChEBI") "antihistaminico") AnnotationAssertion(Annotation( "ChEBI") "antihistaminics") AnnotationAssertion(Annotation( "ChEBI") "histamine receptor blocker") AnnotationAssertion(Annotation( "ChEBI") "histamine receptor blockers") AnnotationAssertion( "CHEBI:37956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histamine antagonist") SubClassOf( ) SubClassOf( ) # Class: (histaminergic drug) AnnotationAssertion( "Drugs used for their actions on histaminergic systems.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "histamine agents") AnnotationAssertion(Annotation( "ChEBI") "histamine drugs") AnnotationAssertion(Annotation( "ChEBI") "histaminergic agent") AnnotationAssertion(Annotation( "ChEBI") "histaminergic agents") AnnotationAssertion(Annotation( "ChEBI") "histaminergic drugs") AnnotationAssertion( "CHEBI:37957") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histaminergic drug") SubClassOf( ) # Class: (dye) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Farbstoff") AnnotationAssertion(Annotation( "ChEBI") "Farbstoffe") AnnotationAssertion(Annotation( "ChEBI") "colorante") AnnotationAssertion(Annotation( "ChEBI") "colorantes") AnnotationAssertion(Annotation( "ChEBI") "dyes") AnnotationAssertion(Annotation( "ChEBI") "teinture") AnnotationAssertion(Annotation( "ChEBI") "teintures") AnnotationAssertion( "CHEBI:37958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dye") SubClassOf( ) # Class: (H2-receptor antagonist) AnnotationAssertion( "H2-receptor antagonists are the drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of endogenous histamine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "H2 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "H2 receptor blockaders") AnnotationAssertion(Annotation( "ChEBI") "H2-receptor blocker") AnnotationAssertion(Annotation( "ChEBI") "H2-receptor blockers") AnnotationAssertion(Annotation( "ChEBI") "histamine H2 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "histamine H2 receptor antagonists") AnnotationAssertion( "CHEBI:37961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "H2-receptor antagonist") SubClassOf( ) # Class: (adrenergic agent) AnnotationAssertion( "Any agent that acts on an adrenergic receptor or affects the life cycle of an adrenergic transmitter.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adrenergic agents") AnnotationAssertion(Annotation( "ChEBI") "adrenergic drug") AnnotationAssertion(Annotation( "ChEBI") "adrenergic drugs") AnnotationAssertion(Annotation( "ChEBI") "adrenergic neuron agents") AnnotationAssertion(Annotation( "ChEBI") "adrenergics") AnnotationAssertion( "CHEBI:37962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adrenergic agent") SubClassOf( ) # Class: (pyranone) AnnotationAssertion( "Any of a class of cyclic chemical compounds that contain an unsaturated six-membered ring with one ring oxygen atom and an oxo substituent.") AnnotationAssertion(Annotation( "ChEBI") "pyranone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxopyrans") AnnotationAssertion(Annotation( "ChEBI") "pyranones") AnnotationAssertion(Annotation( "ChEBI") "pyrone") AnnotationAssertion(Annotation( "ChEBI") "pyrones") AnnotationAssertion( "CHEBI:37963") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyranone") SubClassOf( ) # Class: (micronomicin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:37988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "micronomicin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (homopolymer macromolecule) AnnotationAssertion( "A macromolecule derived from one species of (real, implicit or hypothetical) monomer.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "homopolymer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "homopolymer molecule") AnnotationAssertion(Annotation( "ChEBI") "homopolymer molecules") AnnotationAssertion(Annotation( "ChEBI") "homopolymers") AnnotationAssertion( "CHEBI:37997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "homopolymer macromolecule") SubClassOf( ) # Class: (2,6-diaminopurines) AnnotationAssertion( "Any aminopurine that has amino substituents at positions 2 and 6, and their substituted derivatives.") AnnotationAssertion(Annotation( "ChEBI") "2,6-diaminopurines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,6-diaminopurines") SubClassOf( ) # Class: (apazone) AnnotationAssertion( "A member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C16H20N4O2") AnnotationAssertion( "InChI=1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3") AnnotationAssertion( "MPHPHYZQRGLTBO-UHFFFAOYSA-N") AnnotationAssertion( "300.35576") AnnotationAssertion( "300.15863") AnnotationAssertion( "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:623763") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13539-59-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13539-59-8") AnnotationAssertion( "DrugBank:DB07402") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:266") AnnotationAssertion( "KEGG:D02966") AnnotationAssertion( "LINCS:LSM-5132") AnnotationAssertion( "Patent:FR1440629") AnnotationAssertion( "Patent:US3349088") AnnotationAssertion( "Patent:US348024") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:623763") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(dimethylamino)-9-methyl-2-propyl-1H-pyrazolo[1,2-a][1,2,4]benzotriazine-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine") AnnotationAssertion(Annotation( "ChemIDplus") "5-(Dimethylamino)-9-methyl-2-propyl-1H-pyrazolo(1,2-a)(1,2,4)benzotriazine-1,3(2H)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Azapropazon") AnnotationAssertion(Annotation( "ChemIDplus") "Azapropazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azapropazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azapropazonum") AnnotationAssertion( "CHEBI:38010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2,4-benzotriazine) AnnotationAssertion( "0") AnnotationAssertion( "C7H5N3") AnnotationAssertion( "InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H") AnnotationAssertion( "GDAXJBDYNVDMDF-UHFFFAOYSA-N") AnnotationAssertion( "131.13482") AnnotationAssertion( "131.04835") AnnotationAssertion( "c1ccc2nncnc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:111679") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:254-87-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,4-benzotriazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,4-Benzotriazene") AnnotationAssertion( "CHEBI:38011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,4-benzotriazine") SubClassOf( ) # Class: (aminoglycoside sulfate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoglycoside sulfate salts") AnnotationAssertion( "CHEBI:38012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoglycoside sulfate salt") SubClassOf( ) # Class: (hydroxylamine O-sulfonic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxylamine O-sulfonic acids") AnnotationAssertion( "CHEBI:38025") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxylamine O-sulfonic acid") SubClassOf( ) # Class: (carbotricyclic compound) AnnotationAssertion( "A carbopolyclic compound comprising of three carbocyclic rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbotricyclic compounds") AnnotationAssertion( "CHEBI:38032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbotricyclic compound") SubClassOf( ) SubClassOf( ) # Class: (aminonaphthalene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminonaphthalenes") AnnotationAssertion( "CHEBI:38034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminonaphthalene") SubClassOf( ) SubClassOf( ) # Class: (methanesulfonate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mesylate salt") AnnotationAssertion(Annotation( "ChEBI") "mesylate salts") AnnotationAssertion(Annotation( "ChEBI") "methanesulfonate salts") AnnotationAssertion( "CHEBI:38037") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanesulfonate salt") SubClassOf( ) SubClassOf( ) # Class: (sulfuric amide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfuric amide") SubClassOf( ) # Class: (trioxane) AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "90.078") AnnotationAssertion( "90.03169") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trioxanes") AnnotationAssertion( "CHEBI:38044") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trioxane") SubClassOf( ) SubClassOf( ) # Class: (quinolizines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolizines") SubClassOf( ) SubClassOf( ) # Class: (heteroarenecarboxylate ester) AnnotationAssertion(Annotation( "ChEBI") "heteroarenecarboxylate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heteroarenecarboxylate esters") AnnotationAssertion( "CHEBI:38064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroarenecarboxylate ester") SubClassOf( ) SubClassOf( ) # Class: (antimalarial) AnnotationAssertion( "A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimalarials") AnnotationAssertion( "CHEBI:38068") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimalarial") SubClassOf( ) # Class: (anti-arrhythmia drug) AnnotationAssertion( "A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-arrhythmia agent") AnnotationAssertion(Annotation( "ChEBI") "antiarrhythmic agent") AnnotationAssertion( "CHEBI:38070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-arrhythmia drug") SubClassOf( ) # Class: (polypyrrole) AnnotationAssertion( "A compound composed of two or more pyrrole units.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8538310") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPys") AnnotationAssertion(Annotation( "ChEBI") "poly(pyrrole)s") AnnotationAssertion(Annotation( "ChEBI") "polypyrroles") AnnotationAssertion( "CHEBI:38077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polypyrrole") SubClassOf( ) # Class: (2-benzofuran-1(3H)-one) AnnotationAssertion( "A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O2") AnnotationAssertion( "InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2") AnnotationAssertion( "WNZQDUSMALZDQF-UHFFFAOYSA-N") AnnotationAssertion( "134.13200") AnnotationAssertion( "134.03678") AnnotationAssertion( "O=C1OCc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-41-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:87-41-2") AnnotationAssertion( "HMDB:HMDB0032469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23462848") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:114632") AnnotationAssertion( "Wikipedia:Phthalide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-benzofuran-1(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1(3H)-isobenzofuranone") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phthalanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxymethylbenzoic acid, gamma-lactone") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-1,3-dihydro-isobenzofuran") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalolactone") AnnotationAssertion(Annotation( "ChEBI") "isobenzofuranone") AnnotationAssertion(Annotation( "ChemIDplus") "phthalide") AnnotationAssertion( "CHEBI:38085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-benzofuran-1(3H)-one") SubClassOf( ) SubClassOf( ) # Class: (benzoxathiole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxathioles") AnnotationAssertion( "CHEBI:38086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxathiole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (2,1-benzoxathiole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,1-benzoxathioles") AnnotationAssertion( "CHEBI:38087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,1-benzoxathiole") SubClassOf( ) # Class: (sultone) AnnotationAssertion( "An intramolecular cyclic ester of a hydroxy sulfonic acid, analogous to lactone.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sultones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sultone") SubClassOf( ) # Class: (15-hydroxy steroid) AnnotationAssertion( "A hydroxy steroid carrying a hydroxy group at position 15.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxy steroids") AnnotationAssertion( "CHEBI:38089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "15-hydroxy steroid") SubClassOf( ) # Class: (cardenolide glycoside) AnnotationAssertion( "Any member of the class of cardenolides with glycosyl residues attached to position 3.") AnnotationAssertion( "CHEBI:23035") AnnotationAssertion( "CHEBI:38080") AnnotationAssertion( "CHEBI:38082") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5alpha-cardenolide glycoside") AnnotationAssertion(Annotation( "ChEBI") "5beta-cardenolide glycoside") AnnotationAssertion( "CHEBI:38092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardenolide glycoside") SubClassOf( ) SubClassOf( ) # Class: (phenothiazines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenothiazines") SubClassOf( ) # Class: (arenesulfonate ester) AnnotationAssertion( "An organosulfonic ester resulting from the formal condensation of an arenesulfonic acid with the hydroxy group of an alcohol, enol, phenol or heteroarenol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "arenesulfonate esters") AnnotationAssertion( "CHEBI:38094") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arenesulfonate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiadiazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38099") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiadiazoles") SubClassOf( ) # Class: (organonitrogen heterocyclic compound) AnnotationAssertion( "Any organonitrogen compound containing a cyclic component with nitrogen and at least one other element as ring member atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic organonitrogen compounds") AnnotationAssertion(Annotation( "ChEBI") "organonitrogen heterocyclic compounds") AnnotationAssertion( "CHEBI:38101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organonitrogen heterocyclic compound") SubClassOf( ) SubClassOf( ) # Class: (triazines) AnnotationAssertion( "Compounds based on a triazine skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazines") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (oxacycle) AnnotationAssertion( "Any organic heterocyclic compound containing at least one ring oxygen atom.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17134300") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic organooxygen compounds") AnnotationAssertion(Annotation( "ChEBI") "organooxygen heterocyclic compounds") AnnotationAssertion(Annotation( "ChEBI") "oxacycles") AnnotationAssertion( "CHEBI:38104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxacycle") SubClassOf( ) SubClassOf( ) # Class: (organosulfur heterocyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic organosulfur compounds") AnnotationAssertion(Annotation( "ChEBI") "organosulfur heterocyclic compounds") AnnotationAssertion( "CHEBI:38106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfur heterocyclic compound") SubClassOf( ) SubClassOf( ) # Class: (sulfonamidate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfonamidates") AnnotationAssertion( "CHEBI:38116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonamidate") SubClassOf( ) # Class: (dialdehyde) AnnotationAssertion( "Any aldehyde with two aldehyde groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bialdehyde") AnnotationAssertion(Annotation( "ChEBI") "bialdehydes") AnnotationAssertion(Annotation( "ChEBI") "dialdehydes") AnnotationAssertion( "CHEBI:38124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialdehyde") SubClassOf( ) # Class: (thiocarbamic ester) AnnotationAssertion( "Any organonitrogen compound with formula RS-C(=X)NH2 where X = O (monothiocarbamic esters) or S (dithiocarbamic esters), or their N-substituted derivatives.") AnnotationAssertion(Annotation( "ChEBI") "thiocarbamic ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiocarbamate") AnnotationAssertion(Annotation( "ChEBI") "thiocarbamates") AnnotationAssertion( "CHEBI:38127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiocarbamic ester") SubClassOf( ) SubClassOf( ) # Class: (monothiocarbamic ester) AnnotationAssertion( "A thiocarbamic ester formally derived from a monothiocarbamic acid.") AnnotationAssertion(Annotation( "ChEBI") "monothiocarbamic ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbamothioates") AnnotationAssertion(Annotation( "ChEBI") "thiocarbamates") AnnotationAssertion( "CHEBI:38128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monothiocarbamic ester") SubClassOf( ) # Class: (lactol) AnnotationAssertion( "Cyclic hemiacetals formed by intramolecular addition of a hydroxy group to an aldehydic or ketonic carbonyl group. They are thus 1-oxacycloalkan-2-ols or unsaturated analogues.") AnnotationAssertion( "Wikipedia:Lactol") AnnotationAssertion(Annotation( "IUPAC") "lactol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lactols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lactols") AnnotationAssertion( "CHEBI:38131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactol") SubClassOf( ) # Class: (naphthalenediol) AnnotationAssertion( "A class of naphthalenediols that consists solely of naphthelene with any two of its hydrogens replaced by hydroxy groups. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C10H8O2") AnnotationAssertion( "160.170") AnnotationAssertion( "160.05243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "naphthalenediol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxynaphthelene") AnnotationAssertion(Annotation( "ChEBI") "dihydroxynaphthelenes") AnnotationAssertion( "CHEBI:38133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthalenediol") SubClassOf( ) # Class: (colestipol) AnnotationAssertion( "A high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. Due to the highly cross-linked and insoluble nature of the material, no structural formula has been assigned and no specific molecular weight information is available. A basic anion exchange resin, it is used as its hydrochloride for binding bile acids in the intestine, inhibiting their reabsorption.") AnnotationAssertion( "0") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9896237") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26658-42-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50925-79-6") AnnotationAssertion( "DrugBank:DB00375") AnnotationAssertion( "KEGG:C06925") AnnotationAssertion( "Patent:US3692895") AnnotationAssertion( "Patent:US3803237") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Colestipol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "colestipolum") AnnotationAssertion( "CHEBI:3814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colestipol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cardiotonic drug) AnnotationAssertion( "A drug that has a strengthening effect on the heart or that can increase cardiac output.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cardiotonic drugs") AnnotationAssertion( "CHEBI:38147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardiotonic drug") SubClassOf( ) # Class: (Collagen) AnnotationAssertion( "C4H6N2O3R2(C7H9N2O2R)n") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9064-67-9") AnnotationAssertion( "KEGG:C00211") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Collagen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:3815") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Collagen") SubClassOf( ) # Class: (iron chelator) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron chelating agents") AnnotationAssertion(Annotation( "ChEBI") "iron chelators") AnnotationAssertion( "CHEBI:38157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron chelator") SubClassOf( ) # Class: (chelator) AnnotationAssertion( "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.") AnnotationAssertion( "CHEBI:23090") AnnotationAssertion( "CHEBI:3585") AnnotationAssertion( "CHEBI:6789") AnnotationAssertion( "KEGG:C00917") AnnotationAssertion( "KEGG:C02169") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chelating agent") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metal chelator") AnnotationAssertion(Annotation( "ChEBI") "chelating agents") AnnotationAssertion(Annotation( "ChEBI") "chelators") AnnotationAssertion(Annotation( "ChEBI") "complexon") AnnotationAssertion( "CHEBI:38161") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chelator") SubClassOf( ) # Class: (organic heterotetracyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heterotetracyclic compounds") AnnotationAssertion( "CHEBI:38163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterotetracyclic compound") SubClassOf( ) # Class: (organic heteropentacyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heteropentacyclic compounds") AnnotationAssertion( "CHEBI:38164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heteropentacyclic compound") SubClassOf( ) # Class: (organic heteropolycyclic compound) AnnotationAssertion( "CHEBI:25429") AnnotationAssertion( "CHEBI:38075") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heteropolycyclic compounds") AnnotationAssertion( "CHEBI:38166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heteropolycyclic compound") SubClassOf( ) SubClassOf( ) # Class: (triamino-1,3,5-triazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triamino-1,3,5-triazines") AnnotationAssertion( "CHEBI:38175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triamino-1,3,5-triazine") SubClassOf( ) # Class: (monocyclic heteroarene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monocyclic heteroarenes") AnnotationAssertion( "CHEBI:38179") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monocyclic heteroarene") SubClassOf( ) # Class: (polycyclic heteroarene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polycyclic heteroarenes") AnnotationAssertion( "CHEBI:38180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polycyclic heteroarene") SubClassOf( ) # Class: (pyridinemonocarboxylate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of a pyridinemonocarboxylic acid. A 'closed class'.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinemonocarboxylates") AnnotationAssertion( "CHEBI:38181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinemonocarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monohydroxypyridine) AnnotationAssertion( "A hydroxypyridine carrying a single hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxypyridines") AnnotationAssertion( "CHEBI:38182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxypyridine") SubClassOf( ) # Class: (pyridone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridones") AnnotationAssertion( "CHEBI:38183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridone") SubClassOf( ) # Class: (picolinate) AnnotationAssertion( "A pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H4NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1") AnnotationAssertion( "SIOXPEMLGUPBBT-UHFFFAOYSA-M") AnnotationAssertion( "122.10150") AnnotationAssertion( "122.02475") AnnotationAssertion( "[O-]C(=O)c1ccccn1") AnnotationAssertion( "MetaCyc:PICOLINATE") AnnotationAssertion(Annotation( "UniProt") "picolinate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "picolinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isonicotinate) AnnotationAssertion( "A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H4NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1") AnnotationAssertion( "TWBYWOBDOCUKOW-UHFFFAOYSA-M") AnnotationAssertion( "122.104") AnnotationAssertion( "122.02475") AnnotationAssertion( "C(=O)(C=1C=CN=CC1)[O-]") AnnotationAssertion( "MetaCyc:CPD-13335") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "MetaCyc") "4-picolinate") AnnotationAssertion(Annotation( "MetaCyc") "4-pyridinecarboxylate") AnnotationAssertion(Annotation( "MetaCyc") "gamma-picolinate") AnnotationAssertion( "CHEBI:38186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isonicotinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridinecarbaldehyde) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinecarbaldehydes") AnnotationAssertion( "CHEBI:38187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinecarbaldehyde") SubClassOf( ) SubClassOf( ) # Class: (pyridinium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinium salts") AnnotationAssertion( "CHEBI:38188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinium salt") SubClassOf( ) SubClassOf( ) # Class: (pyridine N-oxides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridine N-oxides") SubClassOf( ) SubClassOf( ) # Class: (5beta-hydroxy steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5beta-hydroxy steroids") AnnotationAssertion( "CHEBI:38195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5beta-hydroxy steroid") SubClassOf( ) SubClassOf( ) # Class: (hydroxymethylpyridine) AnnotationAssertion( "Any member of the class of pyridines carrying a hydroxymethyl substituent at unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxymethylpyridines") AnnotationAssertion( "CHEBI:38196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxymethylpyridine") SubClassOf( ) # Class: (aminoalkylpyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoalkylpyridines") AnnotationAssertion( "CHEBI:38198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoalkylpyridine") SubClassOf( ) # Class: (pyridinethione) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinethiones") AnnotationAssertion( "CHEBI:38204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinethione") SubClassOf( ) SubClassOf( ) # Class: (pyridinethiol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinethiols") AnnotationAssertion( "CHEBI:38205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinethiol") SubClassOf( ) # Class: (aminopyridine) AnnotationAssertion( "Compounds containing a pyridine skeleton substituted by one or more amine groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminopyridines") AnnotationAssertion( "CHEBI:38207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminopyridine") SubClassOf( ) SubClassOf( ) # Class: (calcium channel blocker) AnnotationAssertion( "One of a class of drugs that acts by selective inhibition of calcium influx through cell membranes or on the release and binding of calcium in intracellular pools.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium channel antagonist") AnnotationAssertion(Annotation( "ChEBI") "calcium channel antagonists") AnnotationAssertion(Annotation( "ChEBI") "calcium channel blockers") AnnotationAssertion( "CHEBI:38215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium channel blocker") SubClassOf( ) SubClassOf( ) # Class: (hydrocarbyl anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrocarbyl anion") SubClassOf( ) # Class: (phytotoxin) AnnotationAssertion( "Any toxin produced by a plant.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phytotoxins") AnnotationAssertion( "CHEBI:38231") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytotoxin") SubClassOf( ) SubClassOf( ) # Class: (DNA polymerase inhibitor) AnnotationAssertion( "Any inhibitor of a DNA polymerase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "DNA polymerase inhibitor") SubClassOf( ) # Class: (magnesium tetrapyrrole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium tetrapyrroles") AnnotationAssertion( "CHEBI:38251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium tetrapyrrole") SubClassOf( ) SubClassOf( ) # Class: (pyrrolidines) AnnotationAssertion( "Any of a class of heterocyclic amines having a saturated five-membered ring.") AnnotationAssertion( "CHEBI:26922") AnnotationAssertion( "CHEBI:38191") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidines") SubClassOf( ) SubClassOf( ) # Class: (imidazolidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolidines") SubClassOf( ) # Class: (2-amino-3-hydroxybutanoic acid) AnnotationAssertion( "An alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO3") AnnotationAssertion( "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)") AnnotationAssertion( "AYFVYJQAPQTCCC-UHFFFAOYSA-N") AnnotationAssertion( "119.11920") AnnotationAssertion( "119.05824") AnnotationAssertion( "CC(O)C(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098902") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-hydroxybutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-amino-3-hydroxybutanoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-amino-3-methylpentanoic acid) AnnotationAssertion( "A branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)") AnnotationAssertion( "AGPKZVBTJJNPAG-UHFFFAOYSA-N") AnnotationAssertion( "131.17296") AnnotationAssertion( "131.09463") AnnotationAssertion( "CCC(C)C(N)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:443-79-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:443-79-8") AnnotationAssertion( "KEGG:C16434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10944265") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721790") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-methylpentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38264") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-amino-3-methylpentanoic acid") SubClassOf( ) SubClassOf( ) # Class: (boronic acid) AnnotationAssertion( "The simplest boronic acid, consisting of borane with two of the hydrogens substituted by hydroxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "BH3O2") AnnotationAssertion( "InChI=1S/BH3O2/c2-1-3/h1-3H") AnnotationAssertion( "ZADPBFCGQRWHPN-UHFFFAOYSA-N") AnnotationAssertion( "45.83362") AnnotationAssertion( "46.02261") AnnotationAssertion( "[H]OB([H])O[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13780-71-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:141308") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11573126") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "boronic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxyborane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridodihydroxidoboron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "BH(OH)2") AnnotationAssertion( "CHEBI:38267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boronic acid") SubClassOf( ) # Class: (boronic acids) AnnotationAssertion( "Compounds having the structure RB(OH)2.") AnnotationAssertion( "0") AnnotationAssertion( "BH2O2R") AnnotationAssertion( "44.82600") AnnotationAssertion( "45.01478") AnnotationAssertion( "OB(O)[*]") AnnotationAssertion( "Wikipedia:Boronic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "boronic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boronic acids") SubClassOf( ) # Class: (pyrrolidinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidinones") AnnotationAssertion( "CHEBI:38275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidinone") SubClassOf( ) # Class: (organoboron compound) AnnotationAssertion( "A compound containing at least one carbon-boron bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organoboron compounds") AnnotationAssertion( "CHEBI:38278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoboron compound") SubClassOf( ) SubClassOf( ) # Class: (L-ascorbate) AnnotationAssertion( "The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O6") AnnotationAssertion( "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1") AnnotationAssertion( "CIWBSHSKHKDKBQ-JLAZNSOCSA-M") AnnotationAssertion( "175.11618") AnnotationAssertion( "175.02481") AnnotationAssertion( "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO") AnnotationAssertion( "CHEBI:13082") AnnotationAssertion( "CHEBI:13861") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3549814") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:299-36-5") AnnotationAssertion( "Chemspider:10239162") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:506552") AnnotationAssertion( "KEGG:C00072") AnnotationAssertion( "MetaCyc:ASCORBATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18450228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18678913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19162177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Ascorbate") AnnotationAssertion(Annotation( "UniProt") "L-ascorbate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ascorbate") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "L-ascorbic acid, ion(1-)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vitamin C") AnnotationAssertion( "CHEBI:38290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-ascorbate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydrostreptomycin) AnnotationAssertion( "0") AnnotationAssertion( "C21H41N7O12") AnnotationAssertion( "InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1") AnnotationAssertion( "ASXBYYWOLISCLQ-HZYVHMACSA-N") AnnotationAssertion( "583.59022") AnnotationAssertion( "583.28132") AnnotationAssertion( "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)CO)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N") AnnotationAssertion( "CHEBI:23773") AnnotationAssertion( "CHEBI:4585") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:73785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128-46-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:128-46-1") AnnotationAssertion( "KEGG:C01023") AnnotationAssertion( "KEGG:D07840") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrostreptomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DHMS") AnnotationAssertion(Annotation( "ChemIDplus") "DST") AnnotationAssertion(Annotation( "IUPAC") "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-({5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-lyxofuranosyl}oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine") AnnotationAssertion( "CHEBI:38291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrostreptomycin") SubClassOf( ) # Class: (azabicycloalkane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azabicycloalkanes") AnnotationAssertion( "CHEBI:38295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azabicycloalkane") SubClassOf( ) SubClassOf( ) # Class: (cyclopentapyrrole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclopentapyrroles") AnnotationAssertion( "CHEBI:38296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentapyrrole") SubClassOf( ) SubClassOf( ) # Class: (thiabicycloalkane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiabicycloalkanes") AnnotationAssertion( "CHEBI:38297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiabicycloalkane") SubClassOf( ) SubClassOf( ) # Class: (benzodioxoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzodioxoles") SubClassOf( ) SubClassOf( ) # Class: (azirinopyrroloindole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azirinopyrroloindoles") AnnotationAssertion( "CHEBI:38303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azirinopyrroloindole") SubClassOf( ) SubClassOf( ) # Class: (diazolidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diazolidines") AnnotationAssertion( "CHEBI:38304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazolidine") SubClassOf( ) SubClassOf( ) # Class: (imidazolyl carboxylic acid) AnnotationAssertion( "Any member of the class of imidazoles in which the imidazole ring is substituted by one (or more) carboxy group(s).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazolyl carboxylic acids") AnnotationAssertion( "CHEBI:38307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolyl carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephem) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cephems") AnnotationAssertion( "CHEBI:38311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephem") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pyrazolidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolidines") SubClassOf( ) # Class: (diazines) AnnotationAssertion( "Any organic heterocyclic compound containing a benzene ring in which two of the C-H fragments have been replaced by isolobal nitrogens (the diazine parent structure).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazines") SubClassOf( ) SubClassOf( ) # Class: (pyrazines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazines") SubClassOf( ) # Class: (beta-D-arabinoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-D-arabinosides") AnnotationAssertion( "CHEBI:38315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-arabinoside") SubClassOf( ) # Class: (pyrimidinecarboxylate anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidinecarboxylate anions") AnnotationAssertion( "CHEBI:38316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidinecarboxylate anion") SubClassOf( ) # Class: (EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor) AnnotationAssertion( "An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).") AnnotationAssertion( "CHEBI:50380") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate dioxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate dioxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating, decarboxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating, decarboxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvic acid dioxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxyphenylpyruvic acid dioxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.27 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.27 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HPPD inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HPPD inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate dioxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate dioxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvate oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic acid hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic acid hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxyphenylpyruvic oxidase inhibitors") AnnotationAssertion( "CHEBI:38317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor") SubClassOf( ) # Class: (mesotrione) AnnotationAssertion( "An aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H13NO7S") AnnotationAssertion( "InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3") AnnotationAssertion( "KPUREKXXPHOJQT-UHFFFAOYSA-N") AnnotationAssertion( "339.32156") AnnotationAssertion( "339.04127") AnnotationAssertion( "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104206-82-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11455642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20692682") AnnotationAssertion( "PPDB:442") AnnotationAssertion( "Patent:WO2011016018") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:mesotrione") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8999656") AnnotationAssertion( "Wikipedia:Mesotrione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione") AnnotationAssertion(Annotation( "ChEBI") "2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dione") AnnotationAssertion(Annotation( "ChEBI") "2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedione") AnnotationAssertion(Annotation( "ChEBI") "2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Tenacity") AnnotationAssertion( "CHEBI:38321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesotrione") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholinergic drug) AnnotationAssertion( "Any drug used for its actions on cholinergic systems. Included here are agonists and antagonists, drugs that affect the life cycle of acetylcholine, and drugs that affect the survival of cholinergic neurons.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cholinergic agent") AnnotationAssertion(Annotation( "ChEBI") "cholinergic drugs") AnnotationAssertion(Annotation( "ChEBI") "cholinomimetic") AnnotationAssertion( "CHEBI:38323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholinergic drug") SubClassOf( ) # Class: (cholinergic agonist) AnnotationAssertion( "Any drug that binds to and activates cholinergic receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine agonist") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine agonists") AnnotationAssertion(Annotation( "IUPHAR") "acetylcholine receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "cholinergic agonists") AnnotationAssertion(Annotation( "ChEBI") "cholinomimetic") AnnotationAssertion(Annotation( "ChEBI") "cholinomimetics") AnnotationAssertion( "CHEBI:38324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholinergic agonist") SubClassOf( ) # Class: (muscarinic agonist) AnnotationAssertion( "Any drug that binds to and activates a muscarinic cholinergic receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "muscarinic acetylcholine receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "muscarinic agonists") AnnotationAssertion(Annotation( "ChEBI") "muscarinic cholinergic agonist") AnnotationAssertion(Annotation( "ChEBI") "muscarinic cholinergic agonists") AnnotationAssertion( "CHEBI:38325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "muscarinic agonist") SubClassOf( ) # Class: (thiazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazines") AnnotationAssertion( "CHEBI:38326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (oxazolidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazolidines") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pyrimidone) AnnotationAssertion( "A pyrimidine carrying one or more oxo substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidones") AnnotationAssertion( "CHEBI:38337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidone") SubClassOf( ) # Class: (aminopyrimidine) AnnotationAssertion( "A member of the class of pyrimidines that is pyrimidine substituted by at least one amino group and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminopyrimidines") AnnotationAssertion( "CHEBI:38338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminopyrimidine") SubClassOf( ) SubClassOf( ) # Class: (hydroxypyrimidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxypyrimidines") AnnotationAssertion( "CHEBI:38340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypyrimidine") SubClassOf( ) SubClassOf( ) # Class: (hex-4-enoic acid) AnnotationAssertion( "A hexenoic acid with the double bond at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10O2") AnnotationAssertion( "InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)") AnnotationAssertion( "NIDHFQDUBOVBKZ-UHFFFAOYSA-N") AnnotationAssertion( "114.14240") AnnotationAssertion( "114.06808") AnnotationAssertion( "[H]C(C)=CCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720995") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030010") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hex-4-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "4-hexenoic acid") AnnotationAssertion(Annotation( "ChEBI") "4-hexenoic acids") AnnotationAssertion(Annotation( "LIPID_MAPS") "gamma-hexenoic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-hexenoic acids") AnnotationAssertion(Annotation( "ChEBI") "hex-4-enoic acids") AnnotationAssertion( "CHEBI:38355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hex-4-enoic acid") SubClassOf( ) # Class: ((2E,4E)-hexa-2,4-dienoic acid) AnnotationAssertion( "A sorbic acid having trans-double bonds at positions 2 and 4; a food preservative that can induce cutaneous vasodilation and stinging upon topical application to humans. It is the most thermodynamically stable of the four possible geometric isomers possible, as well as the one with the highest antimicrobial activity.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8O2") AnnotationAssertion( "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+") AnnotationAssertion( "WSWCOQWTEOXDQX-MQQKCMAXSA-N") AnnotationAssertion( "112.12652") AnnotationAssertion( "112.05243") AnnotationAssertion( "C\\C=C\\C=C\\C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098547") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-44-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-44-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:260824") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3063") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11206806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7979442") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E)-hexa-2,4-dienoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(2E,4E)-2,4-hexadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "(E,E)-1,3-pentadiene-1-carboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E,E)-2,4-hexadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "(E,E)-SA") AnnotationAssertion(Annotation( "ChemIDplus") "(E,E)-sorbic acid") AnnotationAssertion(Annotation( "ChEBI") "1,3-pentadiene-1-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "SA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-trans-gamma-trans-sorbic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trans,trans-2,4-hexadienoic acid") AnnotationAssertion(Annotation( "ChEBI") "trans,trans-SA") AnnotationAssertion(Annotation( "ChemIDplus") "trans,trans-sorbic acid") AnnotationAssertion( "CHEBI:38358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2E,4E)-hexa-2,4-dienoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hept-6-enoic acid) AnnotationAssertion( "A heptenoic acid with the double bond at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C7H12O2") AnnotationAssertion( "InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)") AnnotationAssertion( "RWNJOXUVHRXHSD-UHFFFAOYSA-N") AnnotationAssertion( "128.16898") AnnotationAssertion( "128.08373") AnnotationAssertion( "OC(=O)CCCCC=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1119-60-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1119-60-4") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01030016") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-heptenoic acid") AnnotationAssertion(Annotation( "ChEBI") "6-heptenoic acids") AnnotationAssertion(Annotation( "LIPID_MAPS") "epsilon-heptenoic acid") AnnotationAssertion(Annotation( "ChEBI") "epsilon-heptenoic acids") AnnotationAssertion(Annotation( "ChEBI") "hept-6-enoic acids") AnnotationAssertion( "CHEBI:38363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hept-6-enoic acid") SubClassOf( ) # Class: (3,6-diamino-10-methylacridinium chloride) AnnotationAssertion( "The 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H14ClN3") AnnotationAssertion( "InChI=1S/C14H13N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;/h2-8H,1H3,(H3,15,16);1H") AnnotationAssertion( "KKAJSJJFBSOMGS-UHFFFAOYSA-N") AnnotationAssertion( "259.73400") AnnotationAssertion( "259.08763") AnnotationAssertion( "[Cl-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-40-8") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6737429") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3579028") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6-diamino-10-methylacridinium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C.I. 46000") AnnotationAssertion(Annotation( "ChEBI") "acriflavine") AnnotationAssertion(Annotation( "ChEBI") "trypaflavine") AnnotationAssertion( "CHEBI:383703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,6-diamino-10-methylacridinium chloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,3-thiazoles) AnnotationAssertion( "CHEBI:26949") AnnotationAssertion( "CHEBI:38417") AnnotationAssertion(Annotation( "ChEBI") "1,3-thiazoles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-thiazoles") SubClassOf( ) # Class: (1-benzopyran) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-benzopyrans") AnnotationAssertion( "CHEBI:38443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-benzopyran") SubClassOf( ) # Class: (chromenone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromenones") AnnotationAssertion( "CHEBI:38445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromenone") SubClassOf( ) # Class: (oxindoles) AnnotationAssertion( "Any member of the class of indolones whose structure is based on an oxindole (2-indolone) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxindoles") SubClassOf( ) SubClassOf( ) # Class: (methylindole) AnnotationAssertion( "Any member of the class of indoles carrying one or more methyl substituents.") AnnotationAssertion(Annotation( "ChEBI") "methylindole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methylindoles") AnnotationAssertion( "CHEBI:38460") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylindole") SubClassOf( ) # Class: (carbamate insecticide) AnnotationAssertion( "Derivatives of carbamic acid with insecticidal properties of general formula ROC(=O)NR(1)R(2), where ROH is an alcohol, oxime, or phenol and R(1) is hydrogen or methyl. Like organophosphate insecticides, they are cholinesterase inhibitors, but carbamate insecticides differ in action from the organophosphates in that the inhibitory effect on cholinesterase is generally brief.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbamate insecticides") AnnotationAssertion( "CHEBI:38461") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamate insecticide") SubClassOf( ) SubClassOf( ) # Class: (EC 3.1.1.7 (acetylcholinesterase) inhibitor) AnnotationAssertion( "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid.") AnnotationAssertion( "Wikipedia:Acetylcholinesterase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AChEI") AnnotationAssertion(Annotation( "ChEBI") "AcCholE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AcCholE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.7 (acetylcholinesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.7 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl.beta-methylcholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl.beta-methylcholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine acetylhydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine acetylhydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylcholinesterase (EC 3.1.1.7) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylcholinesterase (EC 3.1.1.7) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylcholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylcholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylthiocholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylthiocholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "choline esterase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "choline esterase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "true cholinesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "true cholinesterase inhibitors") AnnotationAssertion( "CHEBI:38462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.7 (acetylcholinesterase) inhibitor") SubClassOf( ) # Class: (imidazolyl carboxylic acid anion) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of an imidazolyl carboxylic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazolyl carboxylic acid anions") AnnotationAssertion( "CHEBI:38466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolyl carboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkaloid ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaloid esters") AnnotationAssertion( "CHEBI:38481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaloid ester") SubClassOf( ) SubClassOf( ) # Class: (indole alkaloid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indole alkaloid fundamental parents") AnnotationAssertion( "CHEBI:38482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole alkaloid fundamental parent") SubClassOf( ) # Class: (ergoline) AnnotationAssertion( "An indole alkaloid whose structural skeleton is found in many naturally occurring and synthetic ergolines which are known to bind to neurotransmitter receptors, such as dopamine, noradrenaline and serotonin receptors and function as unselective agonists or antagonists at these receptors.") AnnotationAssertion( "0") AnnotationAssertion( "C14H16N2") AnnotationAssertion( "InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1") AnnotationAssertion( "RHGUXDUPXYFCTE-ZWNOBZJWSA-N") AnnotationAssertion( "212.29032") AnnotationAssertion( "212.13135") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2") AnnotationAssertion( "CHEBI:23326") AnnotationAssertion( "CHEBI:35503") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:478-88-6") AnnotationAssertion( "Chemspider:5256873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16944356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18031017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19783143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23659323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31621316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:423180") AnnotationAssertion( "Wikipedia:Ergoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ergoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R,7R)-6,11-diazatetracyclo[7.6.1.0(2,7).0(12,16)]hexadeca-1(16),9,12,14-tetraene") AnnotationAssertion(Annotation( "IUPAC") "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline") AnnotationAssertion(Annotation( "ChEBI") "(6aR-trans)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline") AnnotationAssertion(Annotation( "ChemIDplus") "ergoline I") AnnotationAssertion( "CHEBI:38484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzoylurea insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoylurea insecticides") AnnotationAssertion( "CHEBI:38494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoylurea insecticide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (electron-transport chain inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "electron-transport chain inhibitor") SubClassOf( ) # Class: (respiratory-chain inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "respiratory-chain inhibitor") SubClassOf( ) # Class: (mitochondrial NADH:ubiquinone reductase inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial NADH dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial complex I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial complex I inhibitors") AnnotationAssertion( "CHEBI:38498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mitochondrial NADH:ubiquinone reductase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 1.9.3.1 (cytochrome c oxidase) inhibitor) AnnotationAssertion( "An EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor that interferes with the action of cytochrome c oxidase (EC 1.9.3.1).") AnnotationAssertion( "CHEBI:38501") AnnotationAssertion( "CHEBI:62966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12969439") AnnotationAssertion( "Wikipedia:Cytochrome_c_oxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CcO inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.1 (cytochrome c oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH cytochrome c oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH cytochrome c oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Warburg's respiratory enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Warburg's respiratory enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "complex IV (mitochondrial electron transport) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "complex IV (mitochondrial electron transport) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome a3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome a3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome aa3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome aa3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome c oxidase (EC 1.9.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome c oxidase (EC 1.9.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome c oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome c oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome-c oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome-c oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ferrocytochrome c oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ferrocytochrome c oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ferrocytochrome-c:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ferrocytochrome-c:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "indophenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "indophenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "indophenolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "indophenolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial complex IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial complex IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial cytochrome-c oxidase inhibitors") AnnotationAssertion( "CHEBI:38500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.9.3.1 (cytochrome c oxidase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor) AnnotationAssertion( "A respiratory-chain inhibitor that interferes with the action of the the enzyme NADH:ubiquinone reductase (H(+)-translocating), EC 1.6.5.3.") AnnotationAssertion( "Wikipedia:NADH_dehydrogenase_(ubiquinone)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DPNH-coenzyme Q reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DPNH-ubiquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.3 (NADH:ubiquinone reductase (H(+)-translocating)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.3 (NADH:ubiquinone reductase (H(+)-translocating)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH coenzyme Q1 reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH coenzyme Q1 reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH dehydrogenase (ubiquinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH dehydrogenase (ubiquinone) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-CoQ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-CoQ oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-CoQ reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-CoQ reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-Q6 oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-coenzyme Q oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-coenzyme Q reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-coenzyme Q reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone-1 reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-ubiquinone-1 reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH2 dehydrogenase (ubiquinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone oxidoreductase complex inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone reductase (H(+)-translocating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone reductase (H(+)-translocating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone reductase (H+-translocating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH:ubiquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "coenzyme Q reductase") AnnotationAssertion(Annotation( "ChEBI") "complex 1 dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "complex I (NADH:Q1 oxidoreductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "complex I (electron transport chain) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "complex I (mitochondrial electron transport) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydronicotinamide adenine dinucleotide-coenzyme Q reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "electron transfer complex I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "electron transfer complex I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial electron transport complex 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial electron transport complex I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitochondrial electron transport complex I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide adenine dinucleotide-coenzyme Q reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide adenine dinucleotide-coenzyme Q reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type 1 dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type 1 dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ubiquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ubiquinone reductase inhibitors") AnnotationAssertion( "CHEBI:38503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor") SubClassOf( ) SubClassOf( ) # Class: (dibenzoquinolizine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzoquinolizines") AnnotationAssertion( "CHEBI:38512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzoquinolizine") SubClassOf( ) # Class: (quinoline alkaloid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinoline alkaloid fundamental parents") AnnotationAssertion( "CHEBI:38514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoline alkaloid fundamental parent") SubClassOf( ) # Class: (isoquinoline alkaloid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isoquinoline alkaloid fundamental parents") AnnotationAssertion( "CHEBI:38515") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoquinoline alkaloid fundamental parent") SubClassOf( ) # Class: (pyrrolizines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38522") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolizines") SubClassOf( ) SubClassOf( ) # Class: (benzazepine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzazepine alkaloids") AnnotationAssertion( "CHEBI:38523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzazepine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (benzazepine alkaloid fundamental parent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzazepine alkaloid fundamental parents") AnnotationAssertion( "CHEBI:38527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzazepine alkaloid fundamental parent") SubClassOf( ) # Class: (quinazolines) AnnotationAssertion( "Any organic heterobicyclic compound based on a quinazoline skeleton and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinazolines") SubClassOf( ) SubClassOf( ) # Class: (hydrazone) AnnotationAssertion( "Compounds having the structure R2C=NNR2, formally derived from aldehydes or ketones by replacing =O by =NNH2 (or substituted analogues).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrazones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrazones") AnnotationAssertion( "CHEBI:38532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrazone") SubClassOf( ) # Class: (rosuvastatin) AnnotationAssertion( "A dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer).") AnnotationAssertion( "0") AnnotationAssertion( "C22H28FN3O6S") AnnotationAssertion( "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1") AnnotationAssertion( "BPRHUIZQVSMCRT-VEUZHWNKSA-N") AnnotationAssertion( "481.53800") AnnotationAssertion( "481.16828") AnnotationAssertion( "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9670765") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:287714-41-4") AnnotationAssertion( "DrugBank:DB01098") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2406") AnnotationAssertion( "HMDB:HMDB0015230") AnnotationAssertion( "KEGG:D08492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17970755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18509206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19724024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19956889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23806820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23881596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23944632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24072337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24076283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24076297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24156555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24163149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24230979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24253250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24259612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24304551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24333476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24353409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24410968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24417785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24434545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24440231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24440960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24444439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24452083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24456217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24467235") AnnotationAssertion( "Patent:US2013035316") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9670765") AnnotationAssertion( "Wikipedia:Rosuvastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid") AnnotationAssertion(Annotation( "IUPAC") "(3R,5S,6E)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rosuvastatin") AnnotationAssertion( "CHEBI:38545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosuvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluvastatin) AnnotationAssertion( "A racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1") AnnotationAssertion( "FJLGEFLZQAZZCD-JUFISIKESA-N") AnnotationAssertion( "411.467") AnnotationAssertion( "411.18459") AnnotationAssertion( "C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9168031") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93957-54-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93957-54-1") AnnotationAssertion( "DrugBank:DB01095") AnnotationAssertion( "KEGG:C07014") AnnotationAssertion( "KEGG:D07983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11273020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12147804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18410471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18413661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18452779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23212095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23846727") AnnotationAssertion( "Patent:US4739073") AnnotationAssertion( "Patent:WO8402131") AnnotationAssertion( "Wikipedia:Fluvastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-fluvastatin") AnnotationAssertion(Annotation( "ChEBI") "(6E)-erythro7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cranoc") AnnotationAssertion(Annotation( "ChEBI") "erythro-(E)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-(1''-methylethyl)indol-2'-yl]hept-6-enoic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvastatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvastatina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvastatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvastatinum") AnnotationAssertion(Annotation( "ChEBI") "rac-(3R,5S)-fluvastatin") AnnotationAssertion(Annotation( "ChEBI") "rac-(3R,5S,6E)-7-(3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl)-3,5-dihydroxy-6-heptenoic acid") AnnotationAssertion( "CHEBI:38561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid) AnnotationAssertion( "A dihydroxy monocarboxylic acid that is N-isopropylindole which is substituted at position 3 by a p-fluorophenyl group and at position 2 by a 6-carboxy-3,5-dihydroxyhex-1-en-1-yl group. It has four possible diastereoisomers.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+") AnnotationAssertion( "FJLGEFLZQAZZCD-VAWYXSNFSA-N") AnnotationAssertion( "411.46598") AnnotationAssertion( "411.18459") AnnotationAssertion( "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "CHEBI:38562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((3R,5S)-fluvastatin) AnnotationAssertion( "A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1") AnnotationAssertion( "FJLGEFLZQAZZCD-MCBHFWOFSA-N") AnnotationAssertion( "411.46590") AnnotationAssertion( "411.18459") AnnotationAssertion( "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8169392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11817313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12489926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12891229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16480934") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8169392") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(3R,5S)-fluvastatin") AnnotationAssertion(Annotation( "IUPAC") "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "CHEBI:38565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3R,5S)-fluvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,5-xylenol) AnnotationAssertion( "A member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10O") AnnotationAssertion( "InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3") AnnotationAssertion( "TUAMRELNJMMDMT-UHFFFAOYSA-N") AnnotationAssertion( "122.16440") AnnotationAssertion( "122.07316") AnnotationAssertion( "Cc1cc(C)cc(O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:774117") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-68-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-68-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6989805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8832438") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774117") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5-dimethylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,5-Xylenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,5-Dimethyl-3-hyperoxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-Dmp") AnnotationAssertion(Annotation( "ChemIDplus") "Sym-m-xylenol") AnnotationAssertion( "CHEBI:38572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,5-xylenol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (difluorobenzene) AnnotationAssertion( "Any member of the class of fluorobenzenes containing a mono- or poly-substituted benzene ring carrying two fluorine atoms.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "difluorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Difluorbenzol") AnnotationAssertion(Annotation( "ChEBI") "difluorobenzenes") AnnotationAssertion( "CHEBI:38582") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "difluorobenzene") SubClassOf( ) # Class: (1,3-difluorobenzene) AnnotationAssertion( "A difluorobenzene carrying fluoro groups at positions 1 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H4F2") AnnotationAssertion( "InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H") AnnotationAssertion( "UEMGWPRHOOEKTA-UHFFFAOYSA-N") AnnotationAssertion( "114.09277") AnnotationAssertion( "114.02811") AnnotationAssertion( "Fc1cccc(F)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904537") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:372-18-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:372-18-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:200891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15535712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22707282") AnnotationAssertion( "Patent:CN101607874") AnnotationAssertion( "Patent:CN1634895") AnnotationAssertion( "Patent:CN1765887") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1904537") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-difluorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-Difluorbenzol") AnnotationAssertion(Annotation( "ChemIDplus") "m-difluorobenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "meta-difluorobenzene") AnnotationAssertion( "CHEBI:38584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-difluorobenzene") SubClassOf( ) # Class: (3H-pyrazole) AnnotationAssertion( "0") AnnotationAssertion( "C3H4N2") AnnotationAssertion( "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2") AnnotationAssertion( "DEEPVUMBLJVOEL-UHFFFAOYSA-N") AnnotationAssertion( "68.07734") AnnotationAssertion( "68.03745") AnnotationAssertion( "C1C=CN=N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506329") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3H-pyrazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3H-Pyrazol") AnnotationAssertion( "CHEBI:38595") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3H-pyrazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazolide) AnnotationAssertion( "An organic anion with formula C3H3N2 resulting from the removal of a proton from 1H, 3H, or 4H-pyrazole.") AnnotationAssertion( "0") AnnotationAssertion( "C3H3N2") AnnotationAssertion( "67.069") AnnotationAssertion( "67.02962") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrazolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H3N3") AnnotationAssertion( "69.065") AnnotationAssertion( "69.03270") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (4H-pyrazole) AnnotationAssertion( "0") AnnotationAssertion( "C3H4N2") AnnotationAssertion( "InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2") AnnotationAssertion( "NILYRCYRBPDITI-UHFFFAOYSA-N") AnnotationAssertion( "68.07734") AnnotationAssertion( "68.03745") AnnotationAssertion( "C1C=NN=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5860011") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2355958") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-pyrazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4H-Pyrazol") AnnotationAssertion( "CHEBI:38599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-pyrazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4H-pyrazol-4-ide) AnnotationAssertion( "-1") AnnotationAssertion( "C3H3N2") AnnotationAssertion( "InChI=1S/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1") AnnotationAssertion( "LBLQPCAYBXWESC-UHFFFAOYSA-N") AnnotationAssertion( "67.06940") AnnotationAssertion( "67.03017") AnnotationAssertion( "c1[cH-]cnn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5493743") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-pyrazol-4-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-pyrazol-4-ide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenethylamine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenethylamine alkaloids") AnnotationAssertion( "CHEBI:38605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenethylamine alkaloid") SubClassOf( ) # Class: (EC 1.4.3.4 (monoamine oxidase) inhibitor) AnnotationAssertion( "An EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of monoamine oxidase (EC 1.4.3.4).") AnnotationAssertion( "Wikipedia:Monoamine_oxidase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.4 (monoamine oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAO A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAO A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAO B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAO B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAO inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAO inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAO-A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAO-A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAO-B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAO-B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adrenalin oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adrenalin oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adrenaline oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adrenaline oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amine oxidase (flavin-containing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amine oxidase (flavin-containing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amine:oxygen oxidoreductase (deaminating) (flavin-containing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amine:oxygen oxidoreductase (deaminating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amine:oxygen oxidoreductase (deaminating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "epinephrine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "epinephrine oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase (EC 1.4.3.4) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase (EC 1.4.3.4) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monoamine oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monoamine:O2 oxidoreductase (deaminating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monoamine:O2 oxidoreductase (deaminating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serotonin deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serotonin deaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyraminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyraminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyramine oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyramine oxidase inhibitors") AnnotationAssertion( "CHEBI:38623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.4.3.4 (monoamine oxidase) inhibitor") SubClassOf( ) # Class: (aminoalkylindole) AnnotationAssertion( "CHEBI:22503") AnnotationAssertion( "CHEBI:24792") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoalkylindoles") AnnotationAssertion( "CHEBI:38631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoalkylindole") SubClassOf( ) # Class: (membrane transport modulator) AnnotationAssertion( "Any agent that affects the transport of molecular entities across a biological membrane.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "membrane transport modulators") AnnotationAssertion( "CHEBI:38632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "membrane transport modulator") SubClassOf( ) # Class: (sodium channel blocker) AnnotationAssertion( "An agent that inhibits sodium influx through cell membranes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Na channel blocker") AnnotationAssertion(Annotation( "ChEBI") "sodium channel blockers") AnnotationAssertion( "CHEBI:38633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium channel blocker") SubClassOf( ) # Class: (voltage-gated sodium channel blocker) AnnotationAssertion( "Any sodium channel blocker that interferes with the activity of voltage-gated sodium channels.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Nav channel blocker") AnnotationAssertion(Annotation( "ChEBI") "Nav channel blockers") AnnotationAssertion(Annotation( "ChEBI") "voltage-dependent sodium channel blockers") AnnotationAssertion( "CHEBI:38634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "voltage-gated sodium channel blocker") SubClassOf( ) # Class: (tyrosine kinase inhibitor) AnnotationAssertion( "Any protein kinase inhibitor that interferes with the action of tyrosine kinase.") AnnotationAssertion( "Wikipedia:Tyrosine-kinase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "TKI inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TKI inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein tyrosine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrphostin") AnnotationAssertion(Annotation( "ChEBI") "tyrphostins") AnnotationAssertion( "CHEBI:38637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosine kinase inhibitor") SubClassOf( ) # Class: (methylbutyric acid) AnnotationAssertion( "A methyl-branched fatty acid comprising a butyric acid core carrying a single methyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "102.132") AnnotationAssertion( "102.06808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13105653") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylbutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylbutyric acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-2-methylbutyric acid) AnnotationAssertion( "The (S)-enantiomer of 2-methylbutanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1") AnnotationAssertion( "WLAMNBDJUVNPJU-BYPYZUCNSA-N") AnnotationAssertion( "102.13170") AnnotationAssertion( "102.06808") AnnotationAssertion( "CC[C@H](C)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720485") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3648078") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1730-91-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1730-91-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:532948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2026560") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-methylbutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2-methylbutanoic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-alpha-methylbutanoic acid") AnnotationAssertion( "CHEBI:38655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-2-methylbutyric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organochlorine pesticide) AnnotationAssertion( "Any organochlorine compound that has been used as a pesticide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chlororganische Pestizide") AnnotationAssertion(Annotation( "ChEBI") "Organochlorpestizid") AnnotationAssertion(Annotation( "ChEBI") "organochloride pesticide") AnnotationAssertion(Annotation( "ChEBI") "organochloride pesticides") AnnotationAssertion(Annotation( "ChEBI") "organochlorine pesticides") AnnotationAssertion( "CHEBI:38656") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organochlorine pesticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazolopyrimidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazolopyrimidines") AnnotationAssertion( "CHEBI:38669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolopyrimidine") SubClassOf( ) SubClassOf( ) # Class: (pyrrolopyrimidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolopyrimidines") AnnotationAssertion( "CHEBI:38670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolopyrimidine") SubClassOf( ) SubClassOf( ) # Class: (flavans) AnnotationAssertion( "Any flavonoid with a 3,4-dihydro-2-aryl-2H-1-benzopyran skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C15OR14") AnnotationAssertion( "196.160") AnnotationAssertion( "195.99491") AnnotationAssertion( "[*]c1c([*])c([*])c(c([*])c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C([*])([*])C1([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavans") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (fluorobiphenyl) AnnotationAssertion( "Any member of the class of biphenyls that is a mono or poly-substituted biphenyl having fluro group as one of the substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorobiphenyls") AnnotationAssertion( "CHEBI:38679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorobiphenyl") SubClassOf( ) SubClassOf( ) # Class: (tetrahydroxyflavone) AnnotationAssertion( "Any hydroxyflavone carrying four hydroxy substituents.") AnnotationAssertion( "CHEBI:26924") AnnotationAssertion( "CHEBI:27117") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroxyflavone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroxyflavones") AnnotationAssertion( "CHEBI:38684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydroxyflavone") SubClassOf( ) # Class: (1,2-epoxypropane) AnnotationAssertion( "An epoxide that is oxirane substituted by a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O") AnnotationAssertion( "InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3") AnnotationAssertion( "GOOHAUXETOMSMM-UHFFFAOYSA-N") AnnotationAssertion( "58.07914") AnnotationAssertion( "58.04186") AnnotationAssertion( "[H]C1(C)CO1") AnnotationAssertion( "CHEBI:11158") AnnotationAssertion( "CHEBI:23934") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:79763") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-56-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-56-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-56-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:81761") AnnotationAssertion( "HMDB:HMDB0031558") AnnotationAssertion( "KEGG:C15508") AnnotationAssertion( "MetaCyc:12-EPOXYPROPANE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23803541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24699862") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:79763") AnnotationAssertion( "Wikipedia:Propylene_oxide") AnnotationAssertion(Annotation( "UniProt") "1,2-epoxypropane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyloxirane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Propylene oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-propylene oxide") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-epoxypropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propylene oxide") AnnotationAssertion(Annotation( "ChemIDplus") "epoxypropane") AnnotationAssertion(Annotation( "ChemIDplus") "methyloxacyclopropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methyloxirane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "propylene oxide") AnnotationAssertion( "CHEBI:38685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-epoxypropane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthocyanidin) AnnotationAssertion( "Any flavonoid that is a salt containing flavylium ion or 2-phenylchromenylium skeleton and its substituted derivatives together with an appropriate counterion. Aglycons of anthocyanins, they form a part of the large group of planr pigments.") AnnotationAssertion( "0") AnnotationAssertion( "C15OR11X") AnnotationAssertion( "196.160") AnnotationAssertion( "195.99491") AnnotationAssertion( "[F,Cl,Br,I-].[*]C1=C([*])C([*])=C(C([*])=C1[*])C1=[O+]C2=C([*])C([*])=C([*])C([*])=C2C([*])=C1[*]") AnnotationAssertion( "HMDB:HMDB0031460") AnnotationAssertion( "KEGG:C02003") AnnotationAssertion( "MetaCyc:Anthocyanidins") AnnotationAssertion( "Wikipedia:Anthocyanidins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthocyanidins") AnnotationAssertion( "CHEBI:38695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanidin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthocyanin) AnnotationAssertion( "Any flavonoid that is a glycoside derivative of anthocyanidin. Anthocyanins are water-souluble plant pigments that generally occur as acidic salts exhibiting bright colours.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthocyanins") AnnotationAssertion( "CHEBI:38697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthocyanin chlorides) AnnotationAssertion( "An organic chloride salt of any anthocyanin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthocyanin chlorides") SubClassOf( ) SubClassOf( ) # Class: (organic sodium salt) AnnotationAssertion(Annotation( "ChEBI") "organic sodium salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic sodium salts") AnnotationAssertion( "CHEBI:38700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic sodium salt") SubClassOf( ) SubClassOf( ) # Class: (inorganic sodium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic sodium salts") AnnotationAssertion( "CHEBI:38702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic sodium salt") SubClassOf( ) SubClassOf( ) # Class: (thiomalic acid) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O4S") AnnotationAssertion( "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)") AnnotationAssertion( "NJRXVEJTAYWCQJ-UHFFFAOYSA-N") AnnotationAssertion( "150.15404") AnnotationAssertion( "149.99868") AnnotationAssertion( "OC(=O)CC(S)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1099858") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-49-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-49-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218084") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylbutanedioic acid") AnnotationAssertion(Annotation( "ChemIDplus") "thiomalic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-mercaptosuccinic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-sulfanylsuccinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-thiomalic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-mercaptosuccinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "mercaptosuccinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "monomercaptosuccinic acid") AnnotationAssertion( "CHEBI:38705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiomalic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pediculicide) AnnotationAssertion( "Substance used to treat lice (genus Pediculus) infestation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pediculicides") AnnotationAssertion( "CHEBI:38706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pediculicide") SubClassOf( ) # Class: (thiomalate(1-)) AnnotationAssertion( "0") AnnotationAssertion( "C4H5O4S") AnnotationAssertion( "149.146") AnnotationAssertion( "148.99085") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiomalate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiomalate(2-)) AnnotationAssertion( "0") AnnotationAssertion( "C4H4O4S") AnnotationAssertion( "148.138") AnnotationAssertion( "147.98303") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiomalate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiomalate(3-)) AnnotationAssertion( "-3") AnnotationAssertion( "C4H3O4S") AnnotationAssertion( "InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3") AnnotationAssertion( "NJRXVEJTAYWCQJ-UHFFFAOYSA-K") AnnotationAssertion( "147.13022") AnnotationAssertion( "146.97685") AnnotationAssertion( "[O-]C(=O)CC([S-])C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4181562") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327564") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfidobutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-sulfidosuccinate") AnnotationAssertion( "CHEBI:38715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiomalate(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxylic acid dianion) AnnotationAssertion( "Any dianion containing at least one carboxy group.") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid dianion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid dianions") AnnotationAssertion( "CHEBI:38716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic acid dianion") SubClassOf( ) # Class: (carboxylic acid trianion) AnnotationAssertion( "A trianion containing at least one carboxy group.") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid trianion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid trianions") AnnotationAssertion( "CHEBI:38717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxylic acid trianion") SubClassOf( ) # Class: (aurothiomalic acid) AnnotationAssertion( "A sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5AuO4S") AnnotationAssertion( "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1") AnnotationAssertion( "XJHSMFDIQHVMCY-UHFFFAOYSA-M") AnnotationAssertion( "346.11265") AnnotationAssertion( "345.95742") AnnotationAssertion( "OC(=O)CC(S[Au])C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4030297") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4846-27-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1043252") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1288314") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-dicarboxyethanethiolatogold(I)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-dicarboxyethylsulfanylgold") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gold(1+) 1,2-dicarboxyethanethiolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1,2-dicarboxyethylthio)gold") AnnotationAssertion(Annotation( "ChemIDplus") "aurothiomalate") AnnotationAssertion(Annotation( "ChemIDplus") "mercaptobutanedioic acid, monogold(1+) salt") AnnotationAssertion( "CHEBI:38722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aurothiomalic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monomethoxyflavanone) AnnotationAssertion( "Any methoxyflavanone that is flavanone substituted by a methoxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monomethoxyflavanones") AnnotationAssertion( "CHEBI:38738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monomethoxyflavanone") SubClassOf( ) # Class: (trihydroxyflavanone) AnnotationAssertion( "A hydroxyflavanone carrying three hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trihydroxyflavanones") AnnotationAssertion( "CHEBI:38739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydroxyflavanone") SubClassOf( ) # Class: (dihydroxyflavanone) AnnotationAssertion( "Any hydroxyflavanone carrying two hydroxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxyflavanones") AnnotationAssertion( "CHEBI:38749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxyflavanone") SubClassOf( ) # Class: (triamine) AnnotationAssertion( "Any polyamine that contained three amino groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triamine") SubClassOf( ) # Class: (benzenetriamine) AnnotationAssertion( "0") AnnotationAssertion( "C6H9N3") AnnotationAssertion( "123.156") AnnotationAssertion( "123.07965") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzenetriamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triaminobenzene") AnnotationAssertion( "CHEBI:38752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenetriamine") SubClassOf( ) # Class: (isoflavones) AnnotationAssertion( "Any isoflavonoid with a 3-aryl-1-benzopyran-4-one (3-aryl-4H-chromen-4-one) skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C15O2R10") AnnotationAssertion( "212.160") AnnotationAssertion( "211.98983") AnnotationAssertion( "C12=C(C(=C(C(=C2C(C(=C(O1)*)C=3C(=C(C(=C(C3*)*)*)*)*)=O)*)*)*)*") AnnotationAssertion( "CHEBI:24889") AnnotationAssertion( "CHEBI:24894") AnnotationAssertion( "MetaCyc:Isoflavones") AnnotationAssertion(Annotation( "ChEBI") "isoflavones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "an isoflavone") AnnotationAssertion(Annotation( "UniProt") "an isoflavone") AnnotationAssertion( "CHEBI:38757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoflavones") SubClassOf( ) SubClassOf( ) # Class: (benzothiophenes) AnnotationAssertion( "CHEBI:38766") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiophenes") SubClassOf( ) SubClassOf( ) # Class: (phthalazines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalazines") SubClassOf( ) SubClassOf( ) # Class: (indazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indazoles") SubClassOf( ) SubClassOf( ) # Class: (cinnolines) AnnotationAssertion( "Any organic heteropolycyclic compound based on the 1,2-diaza analogue of naphthalene and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinnolines") SubClassOf( ) SubClassOf( ) # Class: (quinoxaline derivative) AnnotationAssertion( "Any naphthyridine derivative that is a derivative of quinoxaline (1,4-naphthyridine).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinoxaline derivatives") AnnotationAssertion(Annotation( "ChEBI") "quinoxalines") AnnotationAssertion( "CHEBI:38771") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoxaline derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinolinemonocarboxylate) AnnotationAssertion( "A monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group attached to the quinoline skeleton") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinolinemonocarboxylates") AnnotationAssertion( "CHEBI:38773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolinemonocarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyquinoline) AnnotationAssertion( "CHEBI:26514") AnnotationAssertion( "CHEBI:38772") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxyquinolines") AnnotationAssertion( "CHEBI:38774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyquinoline") SubClassOf( ) # Class: (monohydroxyquinoline) AnnotationAssertion( "A hydroxyquinoline carrying a single hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxyquinolines") AnnotationAssertion( "CHEBI:38775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxyquinoline") SubClassOf( ) # Class: (imidazoquinoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazoquinolines") AnnotationAssertion( "CHEBI:38776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazoquinoline") SubClassOf( ) SubClassOf( ) # Class: (azetidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azetidines") SubClassOf( ) SubClassOf( ) # Class: (morpholines) AnnotationAssertion( "Any compound containing morpholine as part of its structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morpholines") SubClassOf( ) # Class: (azocanes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azocanes") SubClassOf( ) SubClassOf( ) # Class: (azocane) AnnotationAssertion( "0") AnnotationAssertion( "C7H15N") AnnotationAssertion( "InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2") AnnotationAssertion( "QXNDZONIWRINJR-UHFFFAOYSA-N") AnnotationAssertion( "113.20074") AnnotationAssertion( "113.12045") AnnotationAssertion( "C1CCCNCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102615") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1121-92-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1121-92-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130714") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "azocane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "azacyclooctane") AnnotationAssertion(Annotation( "ChemIDplus") "heptamethyleneimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "heptamethylenimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "octahydroazocine") AnnotationAssertion(Annotation( "ChemIDplus") "perhydroazocine") AnnotationAssertion( "CHEBI:38792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azocane") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pteroate) AnnotationAssertion( "0") AnnotationAssertion( "C14H11N6O3") AnnotationAssertion( "311.276") AnnotationAssertion( "311.08926") AnnotationAssertion( "CHEBI:37074") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pteroate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pteroic acid) AnnotationAssertion( "0") AnnotationAssertion( "C14H12N6O3") AnnotationAssertion( "312.284") AnnotationAssertion( "312.09709") AnnotationAssertion( "CHEBI:26378") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-24-4") AnnotationAssertion( "DrugBank:DB04196") AnnotationAssertion(Annotation( "ChemIDplus") "Pteroic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Pteroinsaeure") AnnotationAssertion( "CHEBI:38794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pteroic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pteroic acids) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pteroic acids") SubClassOf( ) SubClassOf( ) # Class: (pteroates) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pteroates") SubClassOf( ) SubClassOf( ) # Class: (benzenedicarboxamide) AnnotationAssertion( "0") AnnotationAssertion( "C8H8N2O2") AnnotationAssertion( "164.162") AnnotationAssertion( "164.05858") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzenedicarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38800") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenedicarboxamide") SubClassOf( ) # Class: (calcium channel agonist) AnnotationAssertion( "Agents that increase calcium influx into calcium channels of excitable tissues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium channel activator") AnnotationAssertion(Annotation( "ChEBI") "calcium channel activators") AnnotationAssertion(Annotation( "ChEBI") "calcium channel agonists") AnnotationAssertion( "CHEBI:38807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium channel agonist") SubClassOf( ) # Class: (calcium channel modulator) AnnotationAssertion( "A membrane transport modulator that is able to regulate intracellular calcium levels.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium channel modulators") AnnotationAssertion( "CHEBI:38808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium channel modulator") SubClassOf( ) # Class: (ryanodine receptor modulator) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "RyR modulator") AnnotationAssertion(Annotation( "ChEBI") "ryanodine receptor modulators") AnnotationAssertion(Annotation( "ChEBI") "ryanodine-sensitive calcium channel modulator") AnnotationAssertion(Annotation( "ChEBI") "ryanodine-sensitive calcium-release channel modulator") AnnotationAssertion( "CHEBI:38809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ryanodine receptor modulator") SubClassOf( ) # Class: (fluorocarbon) AnnotationAssertion( "Compounds consisting wholly of fluorine and carbon.") AnnotationAssertion(Annotation( "ChEBI") "fluorocarbon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluorocarbons") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorocarbons") AnnotationAssertion( "CHEBI:38824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorocarbon") SubClassOf( ) # Class: (tetrafluoromethane) AnnotationAssertion( "0") AnnotationAssertion( "CF4") AnnotationAssertion( "InChI=1S/CF4/c2-1(3,4)5") AnnotationAssertion( "TXEYQDLBPFQVAA-UHFFFAOYSA-N") AnnotationAssertion( "88.00431") AnnotationAssertion( "87.99361") AnnotationAssertion( "FC(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1697288") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-73-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-73-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2016") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrafluoromethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CF4") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Freon 14") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Halon 14") AnnotationAssertion(Annotation( "ChEBI") "Tetrafluorkohlenstoff") AnnotationAssertion(Annotation( "ChEBI") "Tetrafluormethan") AnnotationAssertion(Annotation( "ChemIDplus") "carbon tetrafluoride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "perfluoromethane") AnnotationAssertion(Annotation( "IUPAC") "tetrafluoridocarbon") AnnotationAssertion(Annotation( "ChemIDplus") "tetrafluorocarbon") AnnotationAssertion( "CHEBI:38825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrafluoromethane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonionic surfactant) AnnotationAssertion( "A surfactant with an uncharged hydrophilic headgroup.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "non-ionic surfactant") AnnotationAssertion(Annotation( "ChEBI") "nonionic surfactants") AnnotationAssertion( "CHEBI:38828") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonionic surfactant") SubClassOf( ) # Class: (1-benzofurans) AnnotationAssertion( "A member of the class of benzofurans consisting of a 1-benzofuran skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-benzofurans") SubClassOf( ) # Class: (2-benzofurans) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38831") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-benzofurans") SubClassOf( ) # Class: (xanthenes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xanthenes") SubClassOf( ) # Class: (1-benzothiophenes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-benzothiophenes") SubClassOf( ) # Class: (blood substitute) AnnotationAssertion( "A substance that can carry oxygen to and carbon dioxide away from the tissues when introduced into the blood stream. Blood substitutes are used to replace hemoglobin in severe hemorrhage and also to perfuse isolated organs.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "artificial blood") AnnotationAssertion(Annotation( "ChEBI") "blood substitutes") AnnotationAssertion(Annotation( "ChEBI") "oxygen carrier") AnnotationAssertion( "CHEBI:38849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "blood substitute") SubClassOf( ) # Class: (halophenol) AnnotationAssertion(Annotation( "ChEBI") "halophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halophenols") AnnotationAssertion( "CHEBI:38856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halophenol") SubClassOf( ) SubClassOf( ) # Class: (monochlorophenol) AnnotationAssertion( "0") AnnotationAssertion( "C6H5ClO") AnnotationAssertion( "128.556") AnnotationAssertion( "128.00289") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monochlorophenol") SubClassOf( ) SubClassOf( ) # Class: (anaesthetic) AnnotationAssertion( "Substance which produces loss of feeling or sensation.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anaesthetic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Anaesthetika") AnnotationAssertion(Annotation( "ChEBI") "Anaesthetikum") AnnotationAssertion(Annotation( "ChEBI") "anaesthetics") AnnotationAssertion(Annotation( "ChEBI") "anesthetic agent") AnnotationAssertion(Annotation( "ChEBI") "anesthetic drug") AnnotationAssertion(Annotation( "ChEBI") "anesthetics") AnnotationAssertion( "CHEBI:38867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anaesthetic") SubClassOf( ) # Class: (general anaesthetic) AnnotationAssertion( "Substance that produces loss of consciousness.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "general anaesthetic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Allgemeinanaesthetika") AnnotationAssertion(Annotation( "ChEBI") "Allgemeinanaesthetikum") AnnotationAssertion(Annotation( "ChEBI") "general anaesthetics") AnnotationAssertion(Annotation( "ChEBI") "general anesthetics") AnnotationAssertion( "CHEBI:38869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "general anaesthetic") SubClassOf( ) # Class: (inhalation anaesthetic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Inhalationsanaesthetika") AnnotationAssertion(Annotation( "ChEBI") "Inhalationsanaesthetikum") AnnotationAssertion(Annotation( "ChEBI") "Inhalationsnarkotika") AnnotationAssertion(Annotation( "ChEBI") "Inhalationsnarkotikum") AnnotationAssertion(Annotation( "ChEBI") "anesthetic gases") AnnotationAssertion(Annotation( "ChEBI") "inhalation anesthetics") AnnotationAssertion( "CHEBI:38870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inhalation anaesthetic") SubClassOf( ) # Class: (intravenous anaesthetic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "i.v.-Anaesthetika") AnnotationAssertion(Annotation( "ChEBI") "i.v.-Anaesthetikum") AnnotationAssertion(Annotation( "ChEBI") "intravenous anesthetics") AnnotationAssertion( "CHEBI:38877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "intravenous anaesthetic") SubClassOf( ) # Class: (corticotropin) AnnotationAssertion( "A polypeptide hormone produced and secreted by the pituitary gland comprising 39 amino acid residues coupled in a linear sequence. The N-terminal 24-amino acid segment is identical in all species and contains the adrenocorticotrophic activity. Corticotropin stimulates the cortex of the adrenal gland and boosts the synthesis of corticosteroids, mainly glucocorticoids but also sex steroids (androgens). It is used in the treatment of certain neurological disorders such as infantile spasms and multiple sclerosis, and diagnostically to investigate adrenocortical insufficiency.") AnnotationAssertion( "0") AnnotationAssertion( "C207H308N56O58S") AnnotationAssertion( "InChI=1S/C207H308N56O58S/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223)/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-/m0/s1") AnnotationAssertion( "IDLFZVILOHSSID-OVLDLUHVSA-N") AnnotationAssertion( "4541.06600") AnnotationAssertion( "4538.25937") AnnotationAssertion( "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9002-60-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-60-2") AnnotationAssertion( "DrugBank:DB01285") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4931") AnnotationAssertion( "KEGG:C02017") AnnotationAssertion( "KEGG:D00146") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Corticotropin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyl-L-alpha-aspartylglycyl-L-alanyl-L-alpha-glutamyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-alanyl-L-alpha-glutamyl-L-alanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-alpha-glutamyl-L-phenylalanine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ACTH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Adrenocorticotropic hormone") AnnotationAssertion(Annotation( "DrugBank") "SYSMEHFRWGKPVGKKRRPVKVYPDGAEDQLAEAFPLEF") AnnotationAssertion(Annotation( "ChemIDplus") "adrenocorticotropin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "corticotrofina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "corticotrophine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "corticotrophinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "corticotropin") AnnotationAssertion(Annotation( "ChemIDplus") "cortrophin") AnnotationAssertion( "CHEBI:3892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "corticotropin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzochromene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzochromenes") AnnotationAssertion( "CHEBI:38920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzochromene") SubClassOf( ) SubClassOf( ) # Class: (pyridoquinoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridoquinolines") AnnotationAssertion( "CHEBI:38921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoquinoline") SubClassOf( ) SubClassOf( ) # Class: (dibenzothiepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzothiepines") AnnotationAssertion( "CHEBI:38924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzothiepine") SubClassOf( ) SubClassOf( ) # Class: (benzopteridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzopteridines") AnnotationAssertion( "CHEBI:38925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzopteridine") SubClassOf( ) SubClassOf( ) # Class: (dibenzooxepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzooxepines") AnnotationAssertion( "CHEBI:38926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzooxepine") SubClassOf( ) # Class: (pyridopyrimidine) AnnotationAssertion( "Any organic heterobicyclic compound consisting of a pyridine ring ortho-fused at any position to a pyrimidine ring.") AnnotationAssertion(Annotation( "ChEBI") "pyridopyrimidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridopyrimidines") AnnotationAssertion( "CHEBI:38932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridopyrimidine") SubClassOf( ) # Class: (sunitinib) AnnotationAssertion( "0") AnnotationAssertion( "C22H27FN4O2") AnnotationAssertion( "InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-") AnnotationAssertion( "WINHZLLDWRZWRT-ATVHPVEESA-N") AnnotationAssertion( "398.47380") AnnotationAssertion( "398.21180") AnnotationAssertion( "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:557795-19-4") AnnotationAssertion( "DrugBank:DB01268") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2544") AnnotationAssertion( "HMDB:HMDB0015397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12531805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16845442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16916320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17327610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17962201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18971320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19830602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20406969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21792888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24188025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24393200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24402960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24403097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24521256") AnnotationAssertion( "Wikipedia:Sunitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sunitinib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SU-11248") AnnotationAssertion(Annotation( "ChemIDplus") "Sutent") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sunitinib") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sunitinibum") AnnotationAssertion( "CHEBI:38940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sunitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (schistosomicide drug) AnnotationAssertion( "Drugs that used to treat infestations by flukes (trematodes) of the genus Schistosoma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antischistosoma") AnnotationAssertion(Annotation( "ChEBI") "antischistosomal drug") AnnotationAssertion(Annotation( "ChEBI") "schistosomicide") AnnotationAssertion(Annotation( "ChEBI") "schistosomicide drugs") AnnotationAssertion(Annotation( "ChEBI") "schistosomicides") AnnotationAssertion( "CHEBI:38941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "schistosomicide drug") SubClassOf( ) # Class: (ectoparasiticide) AnnotationAssertion( "Wikipedia:Ectoparasiticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ectoparasiticides") AnnotationAssertion( "CHEBI:38956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ectoparasiticide") SubClassOf( ) # Class: (indole alkaloid) AnnotationAssertion( "An alkaloid containing an indole skeleton.") AnnotationAssertion( "CHEBI:24795") AnnotationAssertion( "CHEBI:5901") AnnotationAssertion( "KEGG:C06073") AnnotationAssertion( "Wikipedia:Indole_alkaloid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Indole alkaloid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indole alkaloids") AnnotationAssertion( "CHEBI:38958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole alkaloid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-phenyl-1H-1,2,4-triazole) AnnotationAssertion( "0") AnnotationAssertion( "C8H7N3") AnnotationAssertion( "InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H") AnnotationAssertion( "CGRLXLHYYDSTKR-UHFFFAOYSA-N") AnnotationAssertion( "145.16130") AnnotationAssertion( "145.06400") AnnotationAssertion( "c1ccc(cc1)-n1cncn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:116495") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13423-60-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-phenyl-1H-1,2,4-triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:38967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-phenyl-1H-1,2,4-triazole") SubClassOf( ) # Class: (methylbenzene) AnnotationAssertion( "Any alkylbenzene that is benzene substituted with one or more methyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methylbenzenes") AnnotationAssertion( "CHEBI:38975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylbenzene") SubClassOf( ) # Class: (alkylbenzene) AnnotationAssertion( "A monocyclic arene that is benzene substituted with one or more alkyl groups.") AnnotationAssertion(Annotation( "ChEBI") "alkylbenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alkylbenzol") AnnotationAssertion(Annotation( "ChEBI") "alkylbenzenes") AnnotationAssertion( "CHEBI:38976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkylbenzene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (GABA-gated chloride channel antagonist) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABA-gated chloride channel antagonists") AnnotationAssertion( "CHEBI:38999") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA-gated chloride channel antagonist") SubClassOf( ) SubClassOf( ) # Class: (sodium channel modulator) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sodium channel modulators") AnnotationAssertion( "CHEBI:39000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium channel modulator") SubClassOf( ) # Class: (cosyntropin) AnnotationAssertion( "A synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency.") AnnotationAssertion( "0") AnnotationAssertion( "C136H210N40O31S") AnnotationAssertion( "InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,109-,110-,111-/m0/s1") AnnotationAssertion( "ZOEFCCMDUURGSE-SQKVDDBVSA-N") AnnotationAssertion( "2933.43700") AnnotationAssertion( "2931.58064") AnnotationAssertion( "CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16960-16-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16960-16-0") AnnotationAssertion( "DrugBank:DB01284") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4516") AnnotationAssertion( "KEGG:C06926") AnnotationAssertion( "KEGG:D00284") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cosyntropin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-seryl-L-tyrosyl-L-seryl-L-methionyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-L-arginyl-L-tryptophylglycyl-L-lysyl-L-prolyl-L-valylglycyl-L-lysyl-L-lysyl-L-arginyl-L-arginyl-L-prolyl-L-valyl-L-lysyl-L-valyl-L-tyrosyl-L-prolyline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATCH (1-24)") AnnotationAssertion(Annotation( "DrugBank") "SYSMEHFRWGKPVGKKRRPVKVYP") AnnotationAssertion(Annotation( "ChEBI") "SerTyrSerMetGluHisPheArgTrpGlyLysProValGlyLysLysArgArgProValLysValTyrPro") AnnotationAssertion(Annotation( "ChemIDplus") "adrenocorticotropic hormone 1-24") AnnotationAssertion(Annotation( "ChEBI") "alpha(1-24)-corticotrophin") AnnotationAssertion(Annotation( "ChEBI") "beta(1-24)-corticotrophin") AnnotationAssertion(Annotation( "ChemIDplus") "corticotropin-(1-24)") AnnotationAssertion(Annotation( "ChEBI") "corticotropin-(1-24) tetracosapeptide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetracosactide") AnnotationAssertion( "CHEBI:3901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cosyntropin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfurous acid derivative) AnnotationAssertion( "Any sulfur oxoacid derivative derived from sulfurous acid.") AnnotationAssertion(Annotation( "ChEBI") "sulfurous acid derivative") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfurous acid derivative") SubClassOf( ) # Class: (organophosphorus pesticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphorus pesticides") AnnotationAssertion( "CHEBI:39093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphorus pesticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzotriazine) AnnotationAssertion( "0") AnnotationAssertion( "C7H5N3") AnnotationAssertion( "131.135") AnnotationAssertion( "131.04835") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86089-80-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzotriazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39097") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzotriazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pyrethrins) AnnotationAssertion( "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8003-34-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8003-34-7") AnnotationAssertion( "KEGG:C14941") AnnotationAssertion(Annotation( "ChemIDplus") "pyrethrins") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrethrum") AnnotationAssertion( "CHEBI:39098") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrethrins") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((+)-trans-chrysanthemic acid) AnnotationAssertion( "A trans-chrysanthemic acid in which both stereocentres have R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16O2") AnnotationAssertion( "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1") AnnotationAssertion( "XLOPRKKSAJMMEW-SFYZADRCSA-N") AnnotationAssertion( "168.23284") AnnotationAssertion( "168.11503") AnnotationAssertion( "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2043419") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4904351") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10453-89-1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4638-92-0") AnnotationAssertion( "KEGG:C09842") AnnotationAssertion( "KNApSAcK:C00003031") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102060001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16535302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19778353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22025062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7574629") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-trans-chrysanthemic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(+)-trans-Chrysanthemumsaeure") AnnotationAssertion(Annotation( "ChEBI") "(1R,3R)-chrysanthemic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1R-trans)-chrysanthemic acid") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-chrysanthemic acid") AnnotationAssertion(Annotation( "ChemIDplus") "chrysanthemic acid d-trans-form") AnnotationAssertion( "CHEBI:39100") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-trans-chrysanthemic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trans-chrysanthemic acid) AnnotationAssertion( "0") AnnotationAssertion( "C10H16O2") AnnotationAssertion( "168.233") AnnotationAssertion( "168.11503") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3196385") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:705-16-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "chrysanthemic acid dl-trans-form") AnnotationAssertion(Annotation( "ChemIDplus") "trans-(1)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "trans-Chrysanthemumsaeure") AnnotationAssertion( "CHEBI:39101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trans-chrysanthemic acid") SubClassOf( ) # Class: ((-)-trans-chrysanthemic acid) AnnotationAssertion( "0") AnnotationAssertion( "C10H16O2") AnnotationAssertion( "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m0/s1") AnnotationAssertion( "XLOPRKKSAJMMEW-JGVFFNPUSA-N") AnnotationAssertion( "168.23284") AnnotationAssertion( "168.11503") AnnotationAssertion( "CC(C)=C[C@H]1[C@H](C(O)=O)C1(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1862973") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4904352") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2259-14-5") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-trans-chrysanthemic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-trans-Chrysanthemumsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "(1S-trans)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "l-trans-chrysanthemic acid") AnnotationAssertion( "CHEBI:39102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-trans-chrysanthemic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bosutinib) AnnotationAssertion( "An aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29Cl2N5O3") AnnotationAssertion( "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)") AnnotationAssertion( "UBPYILGKFZZVDX-UHFFFAOYSA-N") AnnotationAssertion( "530.44576") AnnotationAssertion( "529.16475") AnnotationAssertion( "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9100307") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:380843-75-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4359") AnnotationAssertion( "KEGG:D03252") AnnotationAssertion( "LINCS:LSM-1190") AnnotationAssertion( "PDBeChem:DB8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18483306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19039322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19509264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21148045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21544849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21680801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21691746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21700731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21865346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22031512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22036634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22037769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22065400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22179664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22271876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22462037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22471705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22588706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22884766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22915985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22937303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22949154") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9100307") AnnotationAssertion( "Wikipedia:Bosutinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile") AnnotationAssertion(Annotation( "KEGG_DRUG") "Bosutinib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "SKI 606") AnnotationAssertion(Annotation( "ChemIDplus") "SKI-606") AnnotationAssertion( "CHEBI:39112") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bosutinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrethroid ester insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrethroid ester insecticides") AnnotationAssertion( "CHEBI:39116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrethroid ester insecticide") SubClassOf( ) # Class: (calcium cation) AnnotationAssertion( "Ca") AnnotationAssertion( "40.078") AnnotationAssertion( "39.96259") AnnotationAssertion(Annotation( "ChEBI") "calcium cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium cations") AnnotationAssertion( "CHEBI:39123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium cation") SubClassOf( ) SubClassOf( ) # Class: (calcium ion) AnnotationAssertion( "0") AnnotationAssertion( "Ca") AnnotationAssertion( "40.078") AnnotationAssertion( "39.96259") AnnotationAssertion(Annotation( "ChEBI") "calcium ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcium ions") AnnotationAssertion( "CHEBI:39124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium ion") SubClassOf( ) SubClassOf( ) # Class: (Bronsted acid) AnnotationAssertion( "A molecular entity capable of donating a hydron to an acceptor (Bronsted base).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Bronsted acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Bronsted-Saeure") AnnotationAssertion(Annotation( "IUPAC") "acide de Bronsted") AnnotationAssertion(Annotation( "IUPAC") "donneur d'hydron") AnnotationAssertion(Annotation( "IUPAC") "hydron donor") AnnotationAssertion( "CHEBI:39141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bronsted acid") SubClassOf( ) SubClassOf( ) # Class: (Bronsted base) AnnotationAssertion( "A molecular entity capable of accepting a hydron from a donor (Bronsted acid).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Bronsted base") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Bronsted-Base") AnnotationAssertion(Annotation( "IUPAC") "accepteur d'hydron") AnnotationAssertion(Annotation( "IUPAC") "base de Bronsted") AnnotationAssertion(Annotation( "IUPAC") "hydron acceptor") AnnotationAssertion( "CHEBI:39142") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bronsted base") SubClassOf( ) SubClassOf( ) # Class: (Lewis acid) AnnotationAssertion( "A molecular entity that is an electron-pair acceptor and therefore able to form a covalent bond with an electron-pair donor (Lewis base), thereby producing a Lewis adduct.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Lewis acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lewis-Saeure") AnnotationAssertion(Annotation( "IUPAC") "accepteur d'une paire d'electrons") AnnotationAssertion(Annotation( "IUPAC") "acide de Lewis") AnnotationAssertion(Annotation( "ChEBI") "electron acceptor") AnnotationAssertion(Annotation( "IUPAC") "electron-pair acceptor") AnnotationAssertion( "CHEBI:39143") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Lewis acid") SubClassOf( ) SubClassOf( ) # Class: (Lewis base) AnnotationAssertion( "A molecular entity able to provide a pair of electrons and thus capable of forming a covalent bond with an electron-pair acceptor (Lewis acid), thereby producing a Lewis adduct.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "Lewis base") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Lewis-Base") AnnotationAssertion(Annotation( "IUPAC") "base de Lewis") AnnotationAssertion(Annotation( "ChEBI") "donneur d'une paire d'electrons") AnnotationAssertion(Annotation( "ChEBI") "electron donor") AnnotationAssertion( "CHEBI:39144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Lewis base") SubClassOf( ) SubClassOf( ) # Class: (4-oxopentanoate) AnnotationAssertion( "A member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H7O3") AnnotationAssertion( "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1") AnnotationAssertion( "JOOXCMJARBKPKM-UHFFFAOYSA-M") AnnotationAssertion( "115.10728") AnnotationAssertion( "115.04007") AnnotationAssertion( "CC(=O)CCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3537533") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:325844") AnnotationAssertion( "MetaCyc:CPD-16942") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3537533") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-oxopentanoate") AnnotationAssertion(Annotation( "UniProt") "4-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-acetylpropionate") AnnotationAssertion(Annotation( "ChEBI") "4-ketovalerate") AnnotationAssertion(Annotation( "ChEBI") "4-oxovalerate") AnnotationAssertion(Annotation( "ChEBI") "beta-acetylpropionate") AnnotationAssertion(Annotation( "ChEBI") "gamma-ketovalerate") AnnotationAssertion(Annotation( "ChEBI") "laevulinate") AnnotationAssertion(Annotation( "ChEBI") "levulate") AnnotationAssertion(Annotation( "ChEBI") "levulinate") AnnotationAssertion( "CHEBI:39150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-oxopentanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorocyclohexane) AnnotationAssertion( "Any chlorocycloalkane that is cyclohexane substituted by at least one chlorine group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorocyclohexane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorocycloalkane) AnnotationAssertion( "A chlorohydrocarbon that is any cycloalkane substituted by at least one chloro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorocycloalkanes") AnnotationAssertion( "CHEBI:39155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorocycloalkane") SubClassOf( ) # Class: ((R)-nicotine) AnnotationAssertion( "A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2") AnnotationAssertion( "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1") AnnotationAssertion( "SNICXCGAKADSCV-SNVBAGLBSA-N") AnnotationAssertion( "162.23160") AnnotationAssertion( "162.11570") AnnotationAssertion( "CN1CCC[C@@H]1c1cccnc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:4666243") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:82110") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25162-00-9") AnnotationAssertion( "KEGG:C16386") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-nicotine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "d-nicotine") AnnotationAssertion(Annotation( "ChemIDplus") "pseudonicotine") AnnotationAssertion( "CHEBI:39162") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nicotine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetramine) AnnotationAssertion( "Any polyamine that contains four amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetra-amine") AnnotationAssertion(Annotation( "ChEBI") "tetra-amines") AnnotationAssertion(Annotation( "ChEBI") "tetraamine") AnnotationAssertion(Annotation( "ChEBI") "tetraamines") AnnotationAssertion(Annotation( "ChEBI") "tetramines") AnnotationAssertion( "CHEBI:39166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetramine") SubClassOf( ) # Class: (nitenpyram) AnnotationAssertion( "A C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15ClN4O2") AnnotationAssertion( "InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3") AnnotationAssertion( "CFRPSFYHXJZSBI-UHFFFAOYSA-N") AnnotationAssertion( "270.71500") AnnotationAssertion( "270.08835") AnnotationAssertion( "[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8553513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10789501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21714058") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8553513") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39171") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitenpyram") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monochloropyridine) AnnotationAssertion( "A chloropyridine in which only one chlorine is attached to the pyridine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4ClN") AnnotationAssertion( "113.545") AnnotationAssertion( "113.00323") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloropyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monochloropyridine") SubClassOf( ) # Class: (chloropyridine) AnnotationAssertion( "Compounds containing a pyridine nucleus substituted with one or more chlorine atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chloropyridines") AnnotationAssertion( "CHEBI:39173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloropyridine") SubClassOf( ) SubClassOf( ) # Class: (2-chloropyridine) AnnotationAssertion( "0") AnnotationAssertion( "C5H4ClN") AnnotationAssertion( "InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H") AnnotationAssertion( "OKDGRDCXVWSXDC-UHFFFAOYSA-N") AnnotationAssertion( "113.54470") AnnotationAssertion( "113.00323") AnnotationAssertion( "Clc1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:105788") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-09-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-09-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130818") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloropyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-chloropyridine") AnnotationAssertion(Annotation( "ChemIDplus") "o-chloropyridine") AnnotationAssertion( "CHEBI:39174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-chloropyridine") SubClassOf( ) # Class: (organosulfur pesticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfur pesticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dithiolanes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithiolanes") SubClassOf( ) SubClassOf( ) # Class: (darifenacin) AnnotationAssertion( "2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence.") AnnotationAssertion( "0") AnnotationAssertion( "C28H30N2O2") AnnotationAssertion( "InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1") AnnotationAssertion( "HXGBXQDTNZMWGS-RUZDIDTESA-N") AnnotationAssertion( "426.55000") AnnotationAssertion( "426.23073") AnnotationAssertion( "[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8449641") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133099-04-4") AnnotationAssertion( "DrugBank:DB00496") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:784") AnnotationAssertion( "KEGG:D03654") AnnotationAssertion( "LINCS:LSM-5995") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11831911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14616424") AnnotationAssertion( "Wikipedia:Darifenacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide") AnnotationAssertion(Annotation( "ChEMBL") "DARIFENACIN") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "darifenacin") AnnotationAssertion( "CHEBI:391960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "darifenacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Croconazole) AnnotationAssertion( "0") AnnotationAssertion( "C18H15ClN2O") AnnotationAssertion( "InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2") AnnotationAssertion( "WHPAGCJNPTUGGD-UHFFFAOYSA-N") AnnotationAssertion( "310.778") AnnotationAssertion( "310.08729") AnnotationAssertion( "Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77175-51-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:740") AnnotationAssertion( "KEGG:C11096") AnnotationAssertion( "KEGG:D07752") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Croconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "croconazole HCl") AnnotationAssertion(Annotation( "DrugCentral") "croconazole hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "viniconazole") AnnotationAssertion( "CHEBI:3920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Croconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phenazines) AnnotationAssertion( "Any organonitrogen heterocyclic compound based on a phenazine skeleton and derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenazines") SubClassOf( ) SubClassOf( ) # Class: (dibenzopyran) AnnotationAssertion( "Any organic heteropolycyclic compound based on a skeleton consisting of a pyran ring fused with two benzene rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzopyrans") AnnotationAssertion( "CHEBI:39203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzopyran") SubClassOf( ) SubClassOf( ) # Class: (dibenzopyrrole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzopyrroles") AnnotationAssertion( "CHEBI:39205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzopyrrole") SubClassOf( ) SubClassOf( ) # Class: (dibenzopyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzopyridines") AnnotationAssertion( "CHEBI:39206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzopyridine") SubClassOf( ) SubClassOf( ) # Class: (spinosyn) AnnotationAssertion( "A family of macrolide natural products produced by the soil microorganism Saccharopolyspora spinosa.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spinosyn") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antibiotic insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibiotic insecticide") SubClassOf( ) SubClassOf( ) # Class: (macrolide insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrolide insecticide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spinosyn insecticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39210") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spinosyn insecticide") SubClassOf( ) # Class: (spinosad) AnnotationAssertion( "A two-component mixture comprising spinosyn A and spinosyn D in a ratio of approximately 5:1. Obtained from the fermentation of the naturally occurring soil dwelling bacterium Saccharopolyspora spinosa, it is used for the topical treatment of head lice.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:168316-95-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:168316-95-8") AnnotationAssertion( "KEGG:D09384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20607816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21681919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21701441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21770013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21895692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21980712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22115944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22141112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22223469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22533085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22608138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22620695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22629193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22797324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22812139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22847768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22898623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22958307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23010868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23032800") AnnotationAssertion( "Wikipedia:Spinosad") AnnotationAssertion(Annotation( "ChemIDplus") "Spinosad") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Natroba") AnnotationAssertion(Annotation( "ChemIDplus") "Tracer") AnnotationAssertion(Annotation( "ChemIDplus") "Tracer Naturalyte") AnnotationAssertion( "CHEBI:39211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spinosad") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antibiotic pesticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibiotic pesticide") SubClassOf( ) SubClassOf( ) # Class: (macrolide pesticide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrolide pesticide") SubClassOf( ) # Class: (pyrethroid ester acaricide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39259") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrethroid ester acaricide") SubClassOf( ) # Class: (dibenzothiazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzothiazepines") AnnotationAssertion( "CHEBI:39268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzothiazepine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (naphthofuran) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthofurans") AnnotationAssertion( "CHEBI:39270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthofuran") SubClassOf( ) SubClassOf( ) # Class: (halomethane) AnnotationAssertion( "A haloalkane that is methane in which one (or more) of the hydrogens have been replaced by a halogen atom/halogen atoms.") AnnotationAssertion(Annotation( "ChEBI") "halomethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "halomethanes") AnnotationAssertion( "CHEBI:39279") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halomethane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoromethanes) AnnotationAssertion( "A halomethane that is methane in which one or more hydrogens has been replaced by fluorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39281") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoromethanes") SubClassOf( ) SubClassOf( ) # Class: (iodomethanes) AnnotationAssertion( "A halomethane that is methane in which one or more hydrogens has been replaced by iodine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39284") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodomethanes") SubClassOf( ) SubClassOf( ) # Class: (organosulfur acaricide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfur acaricide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (coformycins) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coformycins") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazodiazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazodiazepines") AnnotationAssertion( "CHEBI:39305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazodiazepine") SubClassOf( ) SubClassOf( ) # Class: (benzazocine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzazocines") AnnotationAssertion( "CHEBI:39307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzazocine") SubClassOf( ) SubClassOf( ) # Class: (3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C8H10Cl2O2") AnnotationAssertion( "InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)") AnnotationAssertion( "LLMLSUSAKZVFOA-UHFFFAOYSA-N") AnnotationAssertion( "209.06920") AnnotationAssertion( "208.00579") AnnotationAssertion( "CC1(C)C(C=C(Cl)Cl)C1C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2046523") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55701-05-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (growth regulator) AnnotationAssertion( "Any chemical substance that inhibits the life-cycle of an organism.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "growth regulators") AnnotationAssertion( "CHEBI:39317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "growth regulator") SubClassOf( ) # Class: (cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid) AnnotationAssertion( "An organobromine compound consisting of cyclopropanecarboxylic acid having a 2,2-dibromovinyl group at the 3-position and two methyl groups at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10Br2O2") AnnotationAssertion( "InChI=1S/C8H10Br2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6-/m0/s1") AnnotationAssertion( "MDIQXIJPQWLFSD-NJGYIYPDSA-N") AnnotationAssertion( "297.97180") AnnotationAssertion( "295.90476") AnnotationAssertion( "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63597-73-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid") AnnotationAssertion( "CHEBI:39344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mononitrophenol) AnnotationAssertion( "A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5NO3") AnnotationAssertion( "139.109") AnnotationAssertion( "139.02694") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25154-55-6") AnnotationAssertion(Annotation( "ChemIDplus") "mononitrophenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nitrophenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxynitrobenzenes") AnnotationAssertion(Annotation( "ChemIDplus") "nitrophenols") AnnotationAssertion( "CHEBI:39362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mononitrophenol") SubClassOf( ) # Class: (lepidopteran inhibitor of chitin biosynthesis) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lepidopteran inhibitor of chitin biosynthesis") SubClassOf( ) # Class: (lufenuron) AnnotationAssertion( "0") AnnotationAssertion( "C17H8Cl2F8N2O3") AnnotationAssertion( "InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)") AnnotationAssertion( "PWPJGUXAGUPAHP-UHFFFAOYSA-N") AnnotationAssertion( "511.14973") AnnotationAssertion( "509.97842") AnnotationAssertion( "FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8398291") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103055-07-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103055-07-8") AnnotationAssertion( "KEGG:C18434") AnnotationAssertion( "KEGG:D08150") AnnotationAssertion( "LINCS:LSM-21613") AnnotationAssertion( "PPDB:420") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:lufenuron") AnnotationAssertion( "VSDB:420") AnnotationAssertion(Annotation( "ChemIDplus") "Lufenuron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "Fluphenacur") AnnotationAssertion(Annotation( "IUPAC") "N-({[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino}carbonyl)-2,6-difluorobenzamide") AnnotationAssertion( "CHEBI:39384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lufenuron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (1,2,4-triazines) AnnotationAssertion( "Any compound with a 1,2,4-triazine skeleton, in which nitrogen atoms replace carbon at positions 1, 2 and 4 of the core benzene ring structure.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20194696") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,4-triazines") SubClassOf( ) # Class: (benzilic acid) AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3") AnnotationAssertion( "InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)") AnnotationAssertion( "UKXSKSHDVLQNKG-UHFFFAOYSA-N") AnnotationAssertion( "228.24328") AnnotationAssertion( "228.07864") AnnotationAssertion( "OC(=O)C(O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:521402") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-93-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-93-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:281752") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy(diphenyl)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxy-2,2-diphenylacetic acid") AnnotationAssertion(Annotation( "ChEBI") "Benzilsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "acide diphenylhydroxyacetique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha-diphenyl-alpha-hydroxyacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha-diphenylglycolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-hydroxy-2,2-diphenylacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydroxy-alpha-phenylbenzeneacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-phenylmandelic acid") AnnotationAssertion(Annotation( "ChemIDplus") "diphenylglycolic acid") AnnotationAssertion( "CHEBI:39414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzilic acid") SubClassOf( ) # Class: (N-benzoylurea) AnnotationAssertion( "An N-acylurea that is urea in which one of the hydrogens is replaced by a benzoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8N2O2") AnnotationAssertion( "InChI=1S/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)") AnnotationAssertion( "HRYILSDLIGTCOP-UHFFFAOYSA-N") AnnotationAssertion( "164.16140") AnnotationAssertion( "164.05858") AnnotationAssertion( "NC(=O)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2045538") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:614-22-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2045538") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-carbamoylbenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Benzoylurea") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylurea") AnnotationAssertion(Annotation( "ChemIDplus") "N-(aminocarbonyl)benzamide") AnnotationAssertion( "CHEBI:39416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-benzoylurea") SubClassOf( ) # Class: (branched-chain saturated fatty acid) AnnotationAssertion( "Any saturated fatty acid with a carbon side-chain or isopropyl termination.") AnnotationAssertion(Annotation( "ChEBI") "branched-chain saturated fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "branched saturated fatty acid") AnnotationAssertion(Annotation( "ChEBI") "branched saturated fatty acids") AnnotationAssertion(Annotation( "ChEBI") "branched-chain saturated fatty acids") AnnotationAssertion( "CHEBI:39417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain saturated fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (straight-chain saturated fatty acid) AnnotationAssertion( "Any saturated fatty acid lacking a side-chain.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15644336") AnnotationAssertion(Annotation( "ChEBI") "straight-chain saturated fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "straight-chain saturated fatty acids") AnnotationAssertion( "CHEBI:39418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "straight-chain saturated fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dioxolane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dioxolanes") AnnotationAssertion( "CHEBI:39430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dioxolane") SubClassOf( ) SubClassOf( ) # Class: (furochromene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "furochromenes") AnnotationAssertion( "CHEBI:39432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furochromene") SubClassOf( ) SubClassOf( ) # Class: (tocol) AnnotationAssertion( "A chromanol with a chroman-6-ol skeleton that is substituted at position 2 by a saturated or triply-unsaturated hydrocarbon chain consisting of three isoprenoid units.") AnnotationAssertion( "CHEBI:27010") AnnotationAssertion( "CHEBI:27011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-98-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1436460") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-phytyl-6-chromanol") AnnotationAssertion(Annotation( "ChEBI") "tocols") AnnotationAssertion( "CHEBI:39437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorescent probe) AnnotationAssertion( "A role played by a fluorescent molecular entity used to study the microscopic environment by fluorescence spectroscopy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorescent probe") SubClassOf( ) # Class: (pyrimidine ribonucleosides) AnnotationAssertion( "CHEBI:13784") AnnotationAssertion( "CHEBI:26445") AnnotationAssertion( "CHEBI:7263") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleosides") SubClassOf( ) SubClassOf( ) # Class: (pyrimidines) AnnotationAssertion( "Any compound having a pyrimidine as part of its structure.") AnnotationAssertion( "CHEBI:13681") AnnotationAssertion( "CHEBI:26448") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidines") SubClassOf( ) # Class: (unoprostone) AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1") AnnotationAssertion( "TVHAZVBUYQMHBC-SNHXEXRGSA-N") AnnotationAssertion( "382.53412") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9363775") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120373-36-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9363775") AnnotationAssertion( "Wikipedia:Unoprostone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl)-5-heptenoic acid") AnnotationAssertion(Annotation( "IUPAC") "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid") AnnotationAssertion(Annotation( "ChEBI") "13,14-dihydro-15-keto-20-ethyl PGF2alpha") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "unoprostone") AnnotationAssertion( "CHEBI:39455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "unoprostone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antiglaucoma drug) AnnotationAssertion( "Any drug which can be used to prevent or alleviate glaucoma, a disease in which the optic nerve is damaged, resulting in progressive, irreversible loss of vision. It is often, though not always, associated with increased pressure of the fluid in the eye.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-glaucoma agent") AnnotationAssertion(Annotation( "ChEBI") "anti-glaucoma agents") AnnotationAssertion(Annotation( "ChEBI") "anti-glaucoma drug") AnnotationAssertion(Annotation( "ChEBI") "anti-glaucoma drugs") AnnotationAssertion(Annotation( "ChEBI") "antiglaucoma agent") AnnotationAssertion(Annotation( "ChEBI") "antiglaucoma drugs") AnnotationAssertion( "CHEBI:39456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiglaucoma drug") SubClassOf( ) # Class: (pyrimidine ribonucleoside 5'-monophosphate) AnnotationAssertion( "CHEBI:13682") AnnotationAssertion( "CHEBI:37019") AnnotationAssertion( "CHEBI:8677") AnnotationAssertion( "KEGG:C03536") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrimidine 5'-nucleotide") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside 5'-monophosphates") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine ribonucleoside 5'-phosphate") AnnotationAssertion( "CHEBI:39457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine ribonucleoside 5'-monophosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (xi,xi-pilocarpine) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O2") AnnotationAssertion( "InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3") AnnotationAssertion( "QCHFTSOMWOSFHM-UHFFFAOYSA-N") AnnotationAssertion( "208.25702") AnnotationAssertion( "208.12118") AnnotationAssertion( "CCC1C(COC1=O)Cc1cncn1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:86186") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39460") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xi,xi-pilocarpine") SubClassOf( ) SubClassOf( ) # Class: (pilocarpine) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O2") AnnotationAssertion( "208.257") AnnotationAssertion( "208.12118") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:86191") AnnotationAssertion( "DrugBank:DB01085") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rel-(3R,4S)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pilocarpine") SubClassOf( ) # Class: (timolol) AnnotationAssertion( "1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine.") AnnotationAssertion( "0") AnnotationAssertion( "C13H24N4O3S") AnnotationAssertion( "InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3") AnnotationAssertion( "BLJRIMJGRPQVNF-UHFFFAOYSA-N") AnnotationAssertion( "316.42000") AnnotationAssertion( "316.42082") AnnotationAssertion( "316.15691") AnnotationAssertion( "CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1") AnnotationAssertion( "CHEBI:106362") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:555286") AnnotationAssertion( "DrugBank:DB00373") AnnotationAssertion( "HMDB:HMDB0014517") AnnotationAssertion( "LINCS:LSM-4397") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39465") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "timolol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiadiazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H2N2S") AnnotationAssertion( "86.117") AnnotationAssertion( "85.99387") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "thiadiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39467") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiadiazole") SubClassOf( ) SubClassOf( ) # Class: (1,2,5-thiadiazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H2N2S") AnnotationAssertion( "InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H") AnnotationAssertion( "UDGKZGLPXCRRAM-UHFFFAOYSA-N") AnnotationAssertion( "86.11676") AnnotationAssertion( "85.99387") AnnotationAssertion( "c1cnsn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605622") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:288-39-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100848") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,5-thiadiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,1,3-thiadiazole") AnnotationAssertion( "CHEBI:39469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,5-thiadiazole") SubClassOf( ) # Class: (1,3,4-thiadiazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H2N2S") AnnotationAssertion( "InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H") AnnotationAssertion( "MBIZXFATKUQOOA-UHFFFAOYSA-N") AnnotationAssertion( "86.11676") AnnotationAssertion( "85.99387") AnnotationAssertion( "c1nncs1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:104768") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:289-06-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:600662") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,4-thiadiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3,4-thiadiazole") SubClassOf( ) # Class: (polyazaalkane) AnnotationAssertion( "Any azaalkane in which two or more carbons in the chain are replaced by nitrogen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyazaalkanes") AnnotationAssertion( "CHEBI:39474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyazaalkane") SubClassOf( ) SubClassOf( ) # Class: (chloroolefin) AnnotationAssertion( "A chlorohydrocarbon carrying one or more chloro groups at unspecified positions.") AnnotationAssertion(Annotation( "ChEBI") "chloroolefin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroolefin") SubClassOf( ) # Class: (2,2,2-tetramine) AnnotationAssertion( "A polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens.") AnnotationAssertion( "0") AnnotationAssertion( "C6H18N4") AnnotationAssertion( "InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2") AnnotationAssertion( "VILCJCGEZXAXTO-UHFFFAOYSA-N") AnnotationAssertion( "146.23408") AnnotationAssertion( "146.15315") AnnotationAssertion( "NCCNCCNCCN") AnnotationAssertion( "CHEBI:39496") AnnotationAssertion( "CHEBI:9705") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605448") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-24-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-24-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-24-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2738") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27008") AnnotationAssertion( "KEGG:C07166") AnnotationAssertion( "PDBeChem:104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23024204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24162190") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605448") AnnotationAssertion( "Wikipedia:Trientine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'-bis(2-aminoethyl)ethane-1,2-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE") AnnotationAssertion(Annotation( "ChemIDplus") "TETA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trientine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triethylenetetramine") AnnotationAssertion(Annotation( "IUPAC") "trien") AnnotationAssertion(Annotation( "IUPAC") "triethylenetetraamine") AnnotationAssertion(Annotation( "IUPAC") "triethylenetetramine") AnnotationAssertion( "CHEBI:39501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,2,2-tetramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-carnitinium) AnnotationAssertion( "A carnitinium that is the conjugate acid of (R)-carnitine.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H16NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1") AnnotationAssertion( "PHIQHXFUZVPYII-ZCFIWIBFSA-O") AnnotationAssertion( "162.20688") AnnotationAssertion( "162.11247") AnnotationAssertion( "C[N+](C)(C)C[C@H](O)CC(O)=O") AnnotationAssertion( "PDBeChem:152") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CARNITINE") AnnotationAssertion( "CHEBI:39547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-carnitinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atorvastatin) AnnotationAssertion( "A dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C33H35FN2O5") AnnotationAssertion( "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1") AnnotationAssertion( "XUKUURHRXDUEBC-KAYWLYCHSA-N") AnnotationAssertion( "558.63988") AnnotationAssertion( "558.25300") AnnotationAssertion( "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O") AnnotationAssertion( "CHEBI:2910") AnnotationAssertion( "CHEBI:39538") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8373630") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134523-00-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:134523-00-5") AnnotationAssertion( "DrugBank:DB01076") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:257") AnnotationAssertion( "HMDB:HMDB0005006") AnnotationAssertion( "KEGG:C06834") AnnotationAssertion( "KEGG:D07474") AnnotationAssertion( "LINCS:LSM-5771") AnnotationAssertion( "PDBeChem:117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11693468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15012735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18720283") AnnotationAssertion( "Patent:EP409281") AnnotationAssertion( "Patent:US5273995") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8373630") AnnotationAssertion( "Wikipedia:Atorvastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Atorvastatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]-3,5-DIHYDROXY-HEPTANOIC ACID") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Atorlip") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "atorvastatin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "atorvastatina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "atorvastatine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "atorvastatinum") AnnotationAssertion( "CHEBI:39548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atorvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cetyltrimethylammonium ion) AnnotationAssertion( "A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H42N") AnnotationAssertion( "InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1") AnnotationAssertion( "RLGQACBPNDBWTB-UHFFFAOYSA-N") AnnotationAssertion( "284.54350") AnnotationAssertion( "284.33118") AnnotationAssertion( "CCCCCCCCCCCCCCCC[N+](C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1772803") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6899-10-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3082") AnnotationAssertion( "PDBeChem:16A") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11999517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18762921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24020648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5758558") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1772803") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N,N-trimethylhexadecan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CETYL-TRIMETHYL-AMMONIUM") AnnotationAssertion(Annotation( "ChemIDplus") "Cetrimonium") AnnotationAssertion(Annotation( "ChemIDplus") "Cetyltrimethylammonium cation") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecyltrimethylammonium") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecyltrimethylammonium ion") AnnotationAssertion(Annotation( "ChemIDplus") "N,N,N-Trimethyl-1-hexadecanaminium") AnnotationAssertion(Annotation( "ChemIDplus") "Trimethylhexadecylammonium") AnnotationAssertion(Annotation( "ChEBI") "cetyltrimethylammonium") AnnotationAssertion(Annotation( "ChEBI") "trimethylhexadecylammonium ion") AnnotationAssertion( "CHEBI:39561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cetyltrimethylammonium ion") SubClassOf( ) # Class: (carbidopa (anhydrous)) AnnotationAssertion( "3-(3,4-Dihydroxyphenyl)propanoic acid in which the hydrogens alpha- to the carboxyl group are substituted by hydrazinyl and methyl groups (S-configuration). Carbidopa is a dopa decarboxylase inhibitor, so prevents conversion of levodopa to dopamine. It has no antiparkinson activity by itself, but is used (commonly as its hydrate) in the management of Parkinson's disease to reduce peripheral adverse effects of levodopa.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O4") AnnotationAssertion( "InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1") AnnotationAssertion( "TZFNLOMSOLWIDK-JTQLQIEISA-N") AnnotationAssertion( "226.22920") AnnotationAssertion( "226.09536") AnnotationAssertion( "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4189448") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28860-95-9") AnnotationAssertion( "DrugBank:DB00190") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:496") AnnotationAssertion( "LINCS:LSM-5850") AnnotationAssertion( "PDBeChem:142") AnnotationAssertion( "Wikipedia:Carbidopa") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-carbidopa") AnnotationAssertion(Annotation( "ChEBI") "(S)-carbidopa") AnnotationAssertion(Annotation( "ChEBI") "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-alpha-methyldopahydrazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbidopum") AnnotationAssertion( "CHEBI:39585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbidopa (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-bicalutamide) AnnotationAssertion( "A N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14F4N2O4S") AnnotationAssertion( "InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1") AnnotationAssertion( "LKJPYSCBVHEWIU-KRWDZBQOSA-N") AnnotationAssertion( "430.370") AnnotationAssertion( "430.06104") AnnotationAssertion( "C=1(C(=CC=C(C1)NC([C@](CS(C=2C=CC(=CC2)F)(=O)=O)(O)C)=O)C#N)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113299-40-4") AnnotationAssertion( "DrugBank:DB02932") AnnotationAssertion( "PDBeChem:198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16847400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23288837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26442831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27848066") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-bicalutamide") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)bicalutamide") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-Casodex") AnnotationAssertion( "CHEBI:39589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-bicalutamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (curcumin) AnnotationAssertion( "A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa.") AnnotationAssertion( "0") AnnotationAssertion( "C21H20O6") AnnotationAssertion( "InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+") AnnotationAssertion( "VFLDPWHFBUODDF-FCXRPNKRSA-N") AnnotationAssertion( "368.385") AnnotationAssertion( "368.12599") AnnotationAssertion( "COC1=C(O)C=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:458-37-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:458-37-7") AnnotationAssertion( "Chemspider:839564") AnnotationAssertion( "DrugBank:DB11672") AnnotationAssertion( "HMDB:HMDB0002269") AnnotationAssertion( "KEGG:C10443") AnnotationAssertion( "KNApSAcK:C00002731") AnnotationAssertion( "LINCS:LSM-43083") AnnotationAssertion( "MetaCyc:CPD-6602") AnnotationAssertion( "PDBeChem:CC9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10923784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12083767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12450549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12826232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14561543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14634121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15129424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15659840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15753945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15809436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15842781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15879598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16276182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16292655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16413584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16712454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16972983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17182546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18815282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19038979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19204190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19234767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20057137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20645870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21466422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21642934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22044005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22051121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22118895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22122768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22211691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22318308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22753715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23386263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34299604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34473340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34572272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34572491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9698073") AnnotationAssertion( "Patent:DE859145") AnnotationAssertion( "Patent:KR20130050834") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2306965") AnnotationAssertion( "Wikipedia:Curcumin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Curcumin") AnnotationAssertion(Annotation( "UniProt") "curcumin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C.I. 75300") AnnotationAssertion(Annotation( "ChEBI") "C.I. Natural Yellow 3") AnnotationAssertion(Annotation( "ChemIDplus") "Diferuloylmethane") AnnotationAssertion(Annotation( "ChEBI") "E 100") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kacha haldi") AnnotationAssertion(Annotation( "ChemIDplus") "Natural yellow 3") AnnotationAssertion(Annotation( "ChemIDplus") "Turmeric yellow") AnnotationAssertion( "CHEBI:3962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "curcumin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diflunisal) AnnotationAssertion( "An organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C13H8F2O3") AnnotationAssertion( "InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)") AnnotationAssertion( "HUPFGZXOMWLGNK-UHFFFAOYSA-N") AnnotationAssertion( "250.19760") AnnotationAssertion( "250.04415") AnnotationAssertion( "OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F") AnnotationAssertion( "CHEBI:39656") AnnotationAssertion( "CHEBI:4538") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22494-42-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22494-42-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:22494-42-4") AnnotationAssertion( "DrugBank:DB00861") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:880") AnnotationAssertion( "HMDB:HMDB0014999") AnnotationAssertion( "KEGG:C01691") AnnotationAssertion( "KEGG:D00130") AnnotationAssertion( "LINCS:LSM-2490") AnnotationAssertion( "PDBeChem:1FL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23144359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23416065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2654431") AnnotationAssertion( "Wikipedia:Diflunisal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diflunisal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-(2,4-difluorophenyl)salicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Dolobid") AnnotationAssertion( "CHEBI:39669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diflunisal") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydrogenphosphate) AnnotationAssertion( "A monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated.") AnnotationAssertion( "-1") AnnotationAssertion( "H2O4P") AnnotationAssertion( "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1") AnnotationAssertion( "NBIIXXVUZAFLBC-UHFFFAOYSA-M") AnnotationAssertion( "96.98724") AnnotationAssertion( "96.96962") AnnotationAssertion( "[H]OP([O-])(=O)O[H]") AnnotationAssertion( "CHEBI:29137") AnnotationAssertion( "CHEBI:39739") AnnotationAssertion( "DrugBank:DB02831") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1999") AnnotationAssertion( "PDBeChem:2HP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(tetraoxidophosphate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogenphosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogentetraoxophosphate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogentetraoxophosphate(V)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidodioxidophosphate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "DIHYDROGENPHOSPHATE ION") AnnotationAssertion(Annotation( "IUPAC") "H2PO4(-)") AnnotationAssertion(Annotation( "IUPAC") "[PO2(OH)2](-)") AnnotationAssertion( "CHEBI:39745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrogenphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonaethylene glycol) AnnotationAssertion( "0") AnnotationAssertion( "C18H38O10") AnnotationAssertion( "InChI=1S/C18H38O10/c19-1-3-21-5-7-23-9-11-25-13-15-27-17-18-28-16-14-26-12-10-24-8-6-22-4-2-20/h19-20H,1-18H2") AnnotationAssertion( "YZUUTMGDONTGTN-UHFFFAOYSA-N") AnnotationAssertion( "414.48832") AnnotationAssertion( "414.24650") AnnotationAssertion( "OCCOCCOCCOCCOCCOCCOCCOCCOCCO") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1804294") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3386-18-3") AnnotationAssertion( "PDBeChem:2PE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6,9,12,15,18,21,24-octaoxahexacosane-1,26-diol") AnnotationAssertion(Annotation( "PDBeChem") "NONAETHYLENE GLYCOL") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:39784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonaethylene glycol") SubClassOf( ) # Class: (methoxyethane) AnnotationAssertion( "An ether that is the methyl ether derivative of ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O") AnnotationAssertion( "InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3") AnnotationAssertion( "XOBKSJJDNFUZPF-UHFFFAOYSA-N") AnnotationAssertion( "60.09500") AnnotationAssertion( "60.05751") AnnotationAssertion( "CCOC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:540-67-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:540-67-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:163978") AnnotationAssertion( "PDBeChem:2ME") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12662033") AnnotationAssertion( "Patent:KR20080019002") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730785") AnnotationAssertion( "Wikipedia:Methoxyethane") AnnotationAssertion(Annotation( "PDBeChem") "METHOXYETHANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methoxyethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methoxyethane") AnnotationAssertion(Annotation( "ChEBI") "Aethylmethylaether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "C2H5OCH3") AnnotationAssertion(Annotation( "ChEBI") "Methoxyethan") AnnotationAssertion(Annotation( "ChEBI") "Methylaethylaether") AnnotationAssertion(Annotation( "ChemIDplus") "methyl ethyl ether") AnnotationAssertion( "CHEBI:39832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxyethane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valproic acid) AnnotationAssertion( "A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem.") AnnotationAssertion( "0") AnnotationAssertion( "C8H16O2") AnnotationAssertion( "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)") AnnotationAssertion( "NIJJYAXOARWZEE-UHFFFAOYSA-N") AnnotationAssertion( "144.21140") AnnotationAssertion( "144.11503") AnnotationAssertion( "CCCC(CCC)C(O)=O") AnnotationAssertion( "CHEBI:115217") AnnotationAssertion( "CHEBI:39858") AnnotationAssertion( "CHEBI:9926") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1750447") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-66-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-66-1") AnnotationAssertion( "DrugBank:DB00313") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2803") AnnotationAssertion( "HMDB:HMDB0001877") AnnotationAssertion( "KEGG:C07185") AnnotationAssertion( "KEGG:D00399") AnnotationAssertion( "LINCS:LSM-4620") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020291") AnnotationAssertion( "PDBeChem:2PP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11716839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12475192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15124690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15560954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15578701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16496131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16621443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16759735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17156483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17273758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19280426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19318486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23792104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23810771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23949302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24135375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24200999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24348849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8558327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8681902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1750447") AnnotationAssertion( "Wikipedia:Valproic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-propylpentanoic acid") AnnotationAssertion(Annotation( "ChEMBL") "VALPROIC ACID") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-PROPYL-PENTANOIC ACID") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-n-propyl-n-valeric acid") AnnotationAssertion(Annotation( "ChEMBL") "2-propylpentanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-propylvaleric acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-heptanecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DPA") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Depakene") AnnotationAssertion(Annotation( "ChemIDplus") "Di-n-propylessigsaeure") AnnotationAssertion(Annotation( "ChEBI") "VPA") AnnotationAssertion(Annotation( "ChEBI") "Valproinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide valproique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido valproico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum valproicum") AnnotationAssertion(Annotation( "ChemIDplus") "di-n-propylacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dipropylacetic acid") AnnotationAssertion(Annotation( "DrugBank") "n-DPA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "valproic acid") AnnotationAssertion( "CHEBI:39867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valproic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclandelate) AnnotationAssertion( "The ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels.") AnnotationAssertion( "0") AnnotationAssertion( "C17H24O3") AnnotationAssertion( "InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3") AnnotationAssertion( "WZHCOOQXZCIUNC-UHFFFAOYSA-N") AnnotationAssertion( "276.37070") AnnotationAssertion( "276.17254") AnnotationAssertion( "CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2216626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:456-59-7") AnnotationAssertion( "DrugBank:DB04838") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:747") AnnotationAssertion( "KEGG:D00286") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,3,5-trimethylcyclohexyl mandelate") AnnotationAssertion(Annotation( "DrugBank") "3,5,5-trimethylcyclohexyl amygdalate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclandelato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclandelate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclandelatum") AnnotationAssertion( "CHEBI:3988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclandelate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic ketone) AnnotationAssertion( "KEGG:C02019") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclic ketone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclic ketones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:3992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic ketone") SubClassOf( ) # Class: (cyclizine) AnnotationAssertion( "An N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2") AnnotationAssertion( "InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3") AnnotationAssertion( "UVKZSORBKUEBAZ-UHFFFAOYSA-N") AnnotationAssertion( "266.38070") AnnotationAssertion( "266.38076") AnnotationAssertion( "266.17830") AnnotationAssertion( "CN1CCN(CC1)C(c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:127546") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:230441") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82-92-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:82-92-8") AnnotationAssertion( "DrugBank:DB01176") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:749") AnnotationAssertion( "HMDB:HMDB0015307") AnnotationAssertion( "KEGG:C06930") AnnotationAssertion( "KEGG:D03621") AnnotationAssertion( "LINCS:LSM-5857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22209223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24215049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324230") AnnotationAssertion( "Patent:US2630435") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:230441") AnnotationAssertion( "Wikipedia:Cyclizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(diphenylmethyl)-4-methylpiperazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclizine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-1-diphenylmethyl-4-methylpiperazine") AnnotationAssertion(Annotation( "ChemIDplus") "(N-Benzhydryl)(N'-methyl)diethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "1-(Diphenylmethyl)-4-methylpiperazine") AnnotationAssertion(Annotation( "ChemIDplus") "1-Benzhydryl-4-methylpiperazin") AnnotationAssertion(Annotation( "ChemIDplus") "N-Benzhydryl-N'-methylpiperazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-N'-benzhydrylpiperazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ciclizina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cyclizine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclizine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cyclizinum") AnnotationAssertion( "CHEBI:3994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclizine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclobenzaprine) AnnotationAssertion( "5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21N") AnnotationAssertion( "InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3") AnnotationAssertion( "JURKNVYFZMSNLP-UHFFFAOYSA-N") AnnotationAssertion( "275.38740") AnnotationAssertion( "275.16740") AnnotationAssertion( "CN(C)CCC=C1c2ccccc2C=Cc2ccccc12") AnnotationAssertion( "CHEBI:128119") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2126383") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:303-53-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:303-53-7") AnnotationAssertion( "DrugBank:DB00924") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:751") AnnotationAssertion( "KEGG:C06931") AnnotationAssertion( "KEGG:D07758") AnnotationAssertion( "LINCS:LSM-5537") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17725338") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18027916") AnnotationAssertion( "Patent:GB858187") AnnotationAssertion( "Wikipedia:Cyclobenzaprine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclobenzaprine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclobenzaprina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclobenzaprine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclobenzaprinum") AnnotationAssertion( "CHEBI:3996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobenzaprine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cycloserine) AnnotationAssertion( "A 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis).") AnnotationAssertion( "0") AnnotationAssertion( "C3H6N2O2") AnnotationAssertion( "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "DYDCUQKUCUHJBH-UWTATZPHSA-N") AnnotationAssertion( "102.09190") AnnotationAssertion( "102.04293") AnnotationAssertion( "[H][C@@]1(N)CONC1=O") AnnotationAssertion( "CHEBI:4030") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:80798") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-41-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:68-41-7") AnnotationAssertion( "DrugBank:DB00260") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:759") AnnotationAssertion( "HMDB:HMDB0014405") AnnotationAssertion( "KEGG:D00877") AnnotationAssertion( "LINCS:LSM-5932") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK14000007") AnnotationAssertion( "MetaCyc:CPD-2482") AnnotationAssertion( "PDBeChem:4AX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12076471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17707326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18316423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18486041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18930757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22368237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22632472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22892161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23174090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23416058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23438729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23523746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23542909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23685206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4555420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5006234") AnnotationAssertion( "Patent:US2772280") AnnotationAssertion( "Patent:US2840565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80798") AnnotationAssertion( "Wikipedia:Cycloserine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-4-aminoisoxazolidin-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "D-Cycloserine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Cycloserine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-4-amino-3-isoxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "(+)-cycloserine") AnnotationAssertion(Annotation( "PDBeChem") "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE") AnnotationAssertion(Annotation( "ChEBI") "D-(+)-cycloserine") AnnotationAssertion(Annotation( "ChemIDplus") "D-4-amino-3-isoxazolidinone") AnnotationAssertion(Annotation( "ChemIDplus") "D-4-amino-3-isoxazolidone") AnnotationAssertion(Annotation( "ChemIDplus") "DCS") AnnotationAssertion(Annotation( "ChemIDplus") "PA 94") AnnotationAssertion(Annotation( "ChemIDplus") "PA-94") AnnotationAssertion(Annotation( "ChemIDplus") "Ro-1-9213") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Seromycin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-Cycloserine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cicloserina") AnnotationAssertion(Annotation( "ChemIDplus") "cyclo-D-serine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cycloserine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cycloserine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cycloserinum") AnnotationAssertion(Annotation( "ChemIDplus") "orientomycin") AnnotationAssertion( "CHEBI:40009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cycloserine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amprenavir) AnnotationAssertion( "0") AnnotationAssertion( "C25H35N3O6S") AnnotationAssertion( "InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1") AnnotationAssertion( "YMARZQAQMVYCKC-OEMFJLHTSA-N") AnnotationAssertion( "505.62802") AnnotationAssertion( "505.22466") AnnotationAssertion( "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1") AnnotationAssertion( "CHEBI:2684") AnnotationAssertion( "CHEBI:40043") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10126027") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:161814-49-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:161814-49-9") AnnotationAssertion( "DrugBank:DB00701") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:200") AnnotationAssertion( "KEGG:C08086") AnnotationAssertion( "KEGG:D00894") AnnotationAssertion( "Wikipedia:Amprenavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-tetrahydrofuran-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-benzyl-2-hydroxypropyl]carbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amprenavir") AnnotationAssertion(Annotation( "KEGG_DRUG") "Amprenavir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Agenerase") AnnotationAssertion( "CHEBI:40050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amprenavir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sitagliptin) AnnotationAssertion( "A triazolopyrazine that exhibits hypoglycemic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C16H15F6N5O") AnnotationAssertion( "InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1") AnnotationAssertion( "MFFMDFFZMYYVKS-SECBINFHSA-N") AnnotationAssertion( "407.31382") AnnotationAssertion( "407.11808") AnnotationAssertion( "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9962060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:486460-32-6") AnnotationAssertion( "DrugBank:DB01261") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2448") AnnotationAssertion( "HMDB:HMDB0015390") AnnotationAssertion( "KEGG:D08516") AnnotationAssertion( "LINCS:LSM-5363") AnnotationAssertion( "PDBeChem:715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23286208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23331339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23489256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23927568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24039399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24041927") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9962060") AnnotationAssertion( "Wikipedia:Sitagliptin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)butan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE") AnnotationAssertion(Annotation( "DrugBank") "MK-0431") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sitagliptin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sitagliptina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sitagliptine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sitagliptinum") AnnotationAssertion( "CHEBI:40237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sitagliptin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopentolate) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action.") AnnotationAssertion( "0") AnnotationAssertion( "C17H25NO3") AnnotationAssertion( "InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3") AnnotationAssertion( "SKYSRIRYMSLOIN-UHFFFAOYSA-N") AnnotationAssertion( "291.38530") AnnotationAssertion( "291.18344") AnnotationAssertion( "CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2147087") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:512-15-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:512-15-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:512-15-2") AnnotationAssertion( "DrugBank:DB00979") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:757") AnnotationAssertion( "HMDB:HMDB0015114") AnnotationAssertion( "KEGG:C06932") AnnotationAssertion( "KEGG:D07759") AnnotationAssertion( "LINCS:LSM-1800") AnnotationAssertion( "Patent:US2554511") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2147087") AnnotationAssertion( "Wikipedia:Cyclopentolate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(dimethylamino)ethyl (1-hydroxycyclopentyl)(phenyl)acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclopentolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-cyclopentolate") AnnotationAssertion(Annotation( "ChEBI") "1-hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-(dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate") AnnotationAssertion(Annotation( "ChEBI") "2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate") AnnotationAssertion(Annotation( "ChEBI") "2-phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "alpha-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate") AnnotationAssertion(Annotation( "ChEBI") "beta-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclopentolato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclopentolate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cyclopentolate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclopentolatum") AnnotationAssertion( "CHEBI:4024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentolate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclophosphamide) AnnotationAssertion( "A phosphorodiamide that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by two 2-chloroethyl groups at the amino nitrogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15Cl2N2O2P") AnnotationAssertion( "InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)") AnnotationAssertion( "CMSMOCZEIVJLDB-UHFFFAOYSA-N") AnnotationAssertion( "261.08544") AnnotationAssertion( "260.02482") AnnotationAssertion( "ClCCN(CCCl)P1(=O)NCCCO1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11744") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-18-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-18-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-18-0") AnnotationAssertion( "DrugBank:DB00531") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:758") AnnotationAssertion( "HMDB:HMDB0014672") AnnotationAssertion( "KEGG:C07888") AnnotationAssertion( "KEGG:D07760") AnnotationAssertion( "LINCS:LSM-4961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15711186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7850793") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11744") AnnotationAssertion( "Wikipedia:Cyclophosphamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Cyclophosphamide") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-Cyclophosphamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclophosphamide anhydrous") AnnotationAssertion(Annotation( "IUPAC") "N,N-bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide") AnnotationAssertion( "CHEBI:4027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclophosphamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allopurinol) AnnotationAssertion( "A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4O") AnnotationAssertion( "InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)") AnnotationAssertion( "OFCNXPDARWKPPY-UHFFFAOYSA-N") AnnotationAssertion( "136.11150") AnnotationAssertion( "136.03851") AnnotationAssertion( "Oc1ncnc2[nH]ncc12") AnnotationAssertion( "CHEBI:2601") AnnotationAssertion( "CHEBI:40276") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:608611") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:315-30-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:315-30-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:315-30-0") AnnotationAssertion( "DrugBank:DB00437") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:124") AnnotationAssertion( "KEGG:D00224") AnnotationAssertion( "LINCS:LSM-5919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11333159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16650385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24395556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24590210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24591375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:608611") AnnotationAssertion( "Wikipedia:Allopurinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-pyrazolo[3,4-d]pyrimidin-4-ol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Allopurinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "1H-Pyrazolo(3,4-d)pyrimidin-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Hydroxypyrazolol(3,4-d)pyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-HPP") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-3,4-pyrazolopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxypyrazolo(3,4-d)pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxypyrazolopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxypyrazolyl(3,4-d)pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "4H-Pyrazolo(3,4-d)pyrimidin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "AL-100") AnnotationAssertion(Annotation( "ChemIDplus") "Allopurinolum") AnnotationAssertion(Annotation( "ChemIDplus") "Alopurinol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Zyloprim (TN)") AnnotationAssertion( "CHEBI:40279") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allopurinol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lovastatin) AnnotationAssertion( "A fatty acid ester that is mevastatin carrying an additional methyl group on the carbobicyclic skeleton. It is used in as an anticholesteremic drug and has been found in fungal species such as Aspergillus terreus and Pleurotus ostreatus (oyster mushroom).") AnnotationAssertion( "0") AnnotationAssertion( "C24H36O5") AnnotationAssertion( "InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1") AnnotationAssertion( "PCZOHLXUXFIOCF-BXMDZJJMSA-N") AnnotationAssertion( "404.53964") AnnotationAssertion( "404.25627") AnnotationAssertion( "[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC") AnnotationAssertion( "CHEBI:40299") AnnotationAssertion( "CHEBI:6544") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3631989") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75330-75-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:75330-75-5") AnnotationAssertion( "DrugBank:DB00227") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1612") AnnotationAssertion( "HMDB:HMDB0014372") AnnotationAssertion( "KEGG:C07074") AnnotationAssertion( "KEGG:D00359") AnnotationAssertion( "KNApSAcK:C00000547") AnnotationAssertion( "LINCS:LSM-2189") AnnotationAssertion( "PDBeChem:803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11375168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11389707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11483865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18642339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24093797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7720768") AnnotationAssertion( "Patent:CN103172602") AnnotationAssertion( "Patent:WO2013090461") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4720754") AnnotationAssertion( "Wikipedia:Lovastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate") AnnotationAssertion(Annotation( "PDBeChem") "LOVASTATIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lovastatin") AnnotationAssertion(Annotation( "UniProt") "lovastatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate") AnnotationAssertion(Annotation( "ChemIDplus") "2beta,6alpha-dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone") AnnotationAssertion(Annotation( "ChemIDplus") "6alpha-methylcompactin") AnnotationAssertion(Annotation( "KEGG_DRUG") "MK-803") AnnotationAssertion(Annotation( "KEGG_DRUG") "ML-530B") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mevacor") AnnotationAssertion(Annotation( "ChemIDplus") "Mevinolin") AnnotationAssertion( "CHEBI:40303") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lovastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclosporin A) AnnotationAssertion( "A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle.") AnnotationAssertion( "0") AnnotationAssertion( "C62H111N11O12") AnnotationAssertion( "InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1") AnnotationAssertion( "PMATZTZNYRCHOR-CGLBZJNRSA-N") AnnotationAssertion( "1202.61120") AnnotationAssertion( "1201.84137") AnnotationAssertion( "CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\\C=C\\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C") AnnotationAssertion( "CHEBI:63586") AnnotationAssertion( "CHEBI:91802") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3647785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59865-13-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59865-13-3") AnnotationAssertion( "Chemspider:4447449") AnnotationAssertion( "DrugBank:DB00091") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:760") AnnotationAssertion( "HMDB:HMDB0250682") AnnotationAssertion( "KEGG:C05086") AnnotationAssertion( "KEGG:D00184") AnnotationAssertion( "KNApSAcK:C00001517") AnnotationAssertion( "LINCS:LSM-1703") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK14000003") AnnotationAssertion( "MetaCyc:CPD-20532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11058832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11069928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11079273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11080188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11238591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11256490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11278005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11315347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11370709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11406057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11426833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11442023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11481617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11493684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11529914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11557554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11564166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11676831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11870366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12021257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12050171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12603598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12761440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12929192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12950728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14521916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14621732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14638917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14672695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14682659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14743390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15030555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15175101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15210365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15306697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15383526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15541012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15613074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15626898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15657176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1566062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15711594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15811524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15962181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16372476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16404634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16724420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16801218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16898534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17032751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17083576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17117422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17192032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17220244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17229932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17265451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17446460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17603747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18076075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18171316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18191430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18217899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18259730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18299432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18359899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18583716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18597363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18790203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18818682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18931077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18975184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19282398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19589783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21752960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23620378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31144214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34561200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34561814") AnnotationAssertion( "Patent:US4117118") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3647785") AnnotationAssertion( "VSDB:1765") AnnotationAssertion( "Wikipedia:Ciclosporin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclosporin A") AnnotationAssertion(Annotation( "UniProt") "cyclosporin A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)") AnnotationAssertion(Annotation( "JCBN") "1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]") AnnotationAssertion(Annotation( "ChEBI") "30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone") AnnotationAssertion(Annotation( "ChemIDplus") "Antibiotic S 7481F1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ciclosporin") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl)") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclosporine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyclosporine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Gengraf") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Neoral") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sandimmune") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ciclosporin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclosporina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclosporine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclosporinum") AnnotationAssertion( "CHEBI:4031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclosporin A") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyproheptadine) AnnotationAssertion( "The product resulting from the formal oxidative coupling of position 5 of 5H-dibenzo[a,d]cycloheptene with position 4 of 1-methylpiperidine resulting in the formation of a double bond between the two fragments. It is a sedating antihistamine with antimuscarinic and calcium-channel blocking actions. It is used (particularly as the hydrochloride sesquihydrate) for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21N") AnnotationAssertion( "InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3") AnnotationAssertion( "JJCFRYNCJDLXIK-UHFFFAOYSA-N") AnnotationAssertion( "287.39810") AnnotationAssertion( "287.16740") AnnotationAssertion( "CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12") AnnotationAssertion( "CHEBI:111005") AnnotationAssertion( "CHEBI:605605") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1348386") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129-03-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:129-03-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:129-03-3") AnnotationAssertion( "DrugBank:DB00434") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:765") AnnotationAssertion( "KEGG:C06935") AnnotationAssertion( "KEGG:D07765") AnnotationAssertion( "LINCS:LSM-5419") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10843226") AnnotationAssertion( "Patent:US3014911") AnnotationAssertion( "Wikipedia:Cyproheptadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(5H-dibenzo[a,d][7]annulen-5-ylidene)-1-methylpiperidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine") AnnotationAssertion(Annotation( "ChEMBL") "CYPROHEPTADINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cyproheptadine") AnnotationAssertion(Annotation( "ChEMBL") "cyproheptadine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-(5-dibenzo(a,d)cyclohepten-5-ylidine)-1-methylpiperidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-methylpiperidine") AnnotationAssertion(Annotation( "ChEMBL") "4-Dibenzo[a,d]cyclohepten-5-ylidene-1-methyl-piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciproheptadina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyproheptadine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyproheptadinum") AnnotationAssertion( "CHEBI:4046") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyproheptadine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ertapenem) AnnotationAssertion( "Meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25N3O7S") AnnotationAssertion( "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1") AnnotationAssertion( "JUZNIMUFDBIJCM-ANEDZVCMSA-N") AnnotationAssertion( "475.51500") AnnotationAssertion( "475.14132") AnnotationAssertion( "[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O") AnnotationAssertion( "CHEBI:471574") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9025520") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:153832-46-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:153832-46-3") AnnotationAssertion( "DrugBank:DB00303") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1046") AnnotationAssertion( "KEGG:D07908") AnnotationAssertion( "Patent:US5478820") AnnotationAssertion( "Patent:WO9315078") AnnotationAssertion( "Wikipedia:Ertapenem") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R,5S,6S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "ERTAPENEM") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,5S,6S,8R,2'S,4'S)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(4R,5S,6S)-3-((3S,5S)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ertapenem") AnnotationAssertion( "CHEBI:404903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ertapenem") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adamantane) AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2") AnnotationAssertion( "ORILYTVJVMAKLC-UHFFFAOYSA-N") AnnotationAssertion( "136.23404") AnnotationAssertion( "136.12520") AnnotationAssertion( "C1C2CC3CC1CC(C2)C3") AnnotationAssertion( "CHEBI:33183") AnnotationAssertion( "CHEBI:40514") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1901173") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:281-23-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:281-23-2") AnnotationAssertion( "DrugBank:DB03627") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26963") AnnotationAssertion( "PDBeChem:ADM") AnnotationAssertion(Annotation( "PDBeChem") "ADAMANTANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adamantane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Adamantan") AnnotationAssertion(Annotation( "IUPAC") "tricyclo[3.3.1.1(3,7)]decane") AnnotationAssertion( "CHEBI:40519") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adamantane") SubClassOf( ) SubClassOf( ) # Class: (diethylene glycol monoethyl ether) AnnotationAssertion( "A primary alcohol that is ethanol substituted by a 2-ethoxyethoxy group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O3") AnnotationAssertion( "InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3") AnnotationAssertion( "XXJWXESWEXIICW-UHFFFAOYSA-N") AnnotationAssertion( "134.17360") AnnotationAssertion( "134.09429") AnnotationAssertion( "CCOCCOCCO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-90-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-90-0") AnnotationAssertion( "KEGG:D08904") AnnotationAssertion( "PDBeChem:AE3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22151944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23754165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9114289") AnnotationAssertion( "Patent:US2807651") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1736441") AnnotationAssertion( "Wikipedia:2-(2-Ethoxyethoxy)ethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-ethoxyethoxy)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Carbitol") AnnotationAssertion(Annotation( "ChemIDplus") "Diglycol monoethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Ethoxy diglycol") AnnotationAssertion(Annotation( "ChemIDplus") "Ethoxydiglycol") AnnotationAssertion(Annotation( "ChEBI") "ethyl digol") AnnotationAssertion( "CHEBI:40572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylene glycol monoethyl ether") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-cyclodextrin) AnnotationAssertion( "A cycloamylose composed of six alpha-(1->4) linked D-glucopyranose units.") AnnotationAssertion( "0") AnnotationAssertion( "C36H60O30") AnnotationAssertion( "InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1") AnnotationAssertion( "HFHDHCJBZVLPGP-RWMJIURBSA-N") AnnotationAssertion( "972.845") AnnotationAssertion( "972.31694") AnnotationAssertion( "[C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]7[C@@H]([C@H]([C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)[C@H](O7)CO)O)O)[C@H](O6)CO)O)O)[C@H](O5)CO)O)O)O)O)O)O") AnnotationAssertion( "CHEBI:23489") AnnotationAssertion( "CHEBI:33103") AnnotationAssertion( "CHEBI:40581") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1678944") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:79627") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10016-20-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10016-20-3") AnnotationAssertion( "DrugBank:DB01909") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:35257") AnnotationAssertion( "PDBeChem:ACX") AnnotationAssertion(Annotation( "IUPAC") "alpha-cyclodextrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclomaltohexaose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-CD") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cyclohexaamylose") AnnotationAssertion( "CHEBI:40585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-cyclodextrin") SubClassOf( ) # Class: (cerivastatin(1-)) AnnotationAssertion( "The anion obtained by removal of a proton from the carboxylic acid group of cerivastatin.") AnnotationAssertion( "-1") AnnotationAssertion( "C26H33FNO5") AnnotationAssertion( "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1") AnnotationAssertion( "SEERZIQQUAZTOL-ANMDKAQQSA-M") AnnotationAssertion( "458.54230") AnnotationAssertion( "458.23482") AnnotationAssertion( "COCc1c(nc(C(C)C)c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8457739") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15686906") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cerivastatin anion") AnnotationAssertion( "CHEBI:406059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cerivastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-adrenaline) AnnotationAssertion( "The S-enantiomer of adrenaline.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO3") AnnotationAssertion( "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1") AnnotationAssertion( "UCTWMZQNUQWSLP-SECBINFHSA-N") AnnotationAssertion( "183.20446") AnnotationAssertion( "183.08954") AnnotationAssertion( "CNC[C@@H](O)c1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:30615") AnnotationAssertion( "CHEBI:40743") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2938799") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150-05-0") AnnotationAssertion( "PDBeChem:ALE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2938799") AnnotationAssertion(Annotation( "UniProt") "(S)-adrenaline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol") AnnotationAssertion(Annotation( "IUPHAR") "(+)-adrenaline") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol") AnnotationAssertion(Annotation( "ChemIDplus") "d-adrenaline") AnnotationAssertion(Annotation( "ChemIDplus") "d-epinephrine") AnnotationAssertion( "CHEBI:40751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-adrenaline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-anthrol) AnnotationAssertion( "0") AnnotationAssertion( "C14H10O") AnnotationAssertion( "InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H") AnnotationAssertion( "AUKRYONWZHRJRE-UHFFFAOYSA-N") AnnotationAssertion( "194.22860") AnnotationAssertion( "194.07316") AnnotationAssertion( "Oc1c2ccccc2cc2ccccc12") AnnotationAssertion( "CHEBI:33834") AnnotationAssertion( "CHEBI:40747") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1869416") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:529-86-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185412") AnnotationAssertion( "PDBeChem:ANF") AnnotationAssertion(Annotation( "ChemIDplus") "9-anthrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "anthracen-9-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-anthracenol") AnnotationAssertion(Annotation( "ChemIDplus") "9-anthranol") AnnotationAssertion(Annotation( "ChemIDplus") "9-hydroxyanthracene") AnnotationAssertion(Annotation( "ChemIDplus") "anthranol") AnnotationAssertion( "CHEBI:40753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-anthrol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-methoxybenzoic acid) AnnotationAssertion( "A methoxybenzoic acid substituted with a methoxy group at position C-4.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8O3") AnnotationAssertion( "InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)") AnnotationAssertion( "ZEYHEAKUIGZSGI-UHFFFAOYSA-N") AnnotationAssertion( "152.14732") AnnotationAssertion( "152.04734") AnnotationAssertion( "COc1ccc(cc1)C(O)=O") AnnotationAssertion( "CHEBI:1889") AnnotationAssertion( "CHEBI:40807") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:508910") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-09-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-09-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-09-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1335-08-6") AnnotationAssertion( "DrugBank:DB02795") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3499") AnnotationAssertion( "HMDB:HMDB0001101") AnnotationAssertion( "KEGG:C02519") AnnotationAssertion( "KNApSAcK:C00029536") AnnotationAssertion( "MetaCyc:CPD-1076") AnnotationAssertion( "PDBeChem:ANN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21443171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21619045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21848266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:508910") AnnotationAssertion( "Wikipedia:P-Anisic_acid") AnnotationAssertion(Annotation( "PDBeChem") "4-METHOXYBENZOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Methoxybenzoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methoxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Anisic acid") AnnotationAssertion(Annotation( "ChemIDplus") "anisic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "draconic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-anisic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-methoxybenzoic acid") AnnotationAssertion( "CHEBI:40813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-methoxybenzoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arformoterol) AnnotationAssertion( "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema).") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O4") AnnotationAssertion( "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1") AnnotationAssertion( "BPZSYCZIITTYBL-YJYMSZOUSA-N") AnnotationAssertion( "344.40490") AnnotationAssertion( "344.17361") AnnotationAssertion( "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7861827") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67346-49-0") AnnotationAssertion(Annotation( "DrugBank") "CAS:67346-49-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:67346-49-0") AnnotationAssertion( "DrugBank:DB01274") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4943") AnnotationAssertion( "KEGG:D07463") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15324892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18990965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20214460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20406080") AnnotationAssertion( "Patent:US2011014246") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-formoterol") AnnotationAssertion(Annotation( "DrugBank") "(R,R)-formoterol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "arformoterol") AnnotationAssertion( "CHEBI:408174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arformoterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (astaxanthin) AnnotationAssertion( "A carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein.") AnnotationAssertion( "0") AnnotationAssertion( "C40H52O4") AnnotationAssertion( "InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1") AnnotationAssertion( "MQZIGYBFDRPAKN-UWFIBFSHSA-N") AnnotationAssertion( "596.83848") AnnotationAssertion( "596.38656") AnnotationAssertion( "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C") AnnotationAssertion( "CHEBI:2895") AnnotationAssertion( "CHEBI:40963") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1917937") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:472-61-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:472-61-7") AnnotationAssertion( "COMe:MOL000055") AnnotationAssertion( "HMDB:HMDB0002204") AnnotationAssertion( "KEGG:C08580") AnnotationAssertion( "KNApSAcK:C00000918") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01070263") AnnotationAssertion( "PDBeChem:AXT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21833799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22119431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22188802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22189778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22221991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22267192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22279065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22309505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22349894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22432539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22455145") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1917937") AnnotationAssertion( "Wikipedia:Astaxanthin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione") AnnotationAssertion(Annotation( "PDBeChem") "ASTAXANTHIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Astaxanthin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3S,3'S)-astaxanthin") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-dihydroxy-beta,beta-carotene-4,4'-dione") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-dihydroxy-beta-carotene-4,4'-dione") AnnotationAssertion(Annotation( "ChEBI") "E 161j") AnnotationAssertion(Annotation( "ChemIDplus") "all-trans-(3S,3'S)-astaxanthin") AnnotationAssertion(Annotation( "UniProt") "all-trans-(3S,3'S)-astaxanthin") AnnotationAssertion(Annotation( "ChemIDplus") "astaxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "ovoester") AnnotationAssertion( "CHEBI:40968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "astaxanthin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benfotiamine) AnnotationAssertion( "A thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23N4O6PS") AnnotationAssertion( "InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)") AnnotationAssertion( "BTNNPSLJPBRMLZ-UHFFFAOYSA-N") AnnotationAssertion( "466.44800") AnnotationAssertion( "466.10759") AnnotationAssertion( "[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1") AnnotationAssertion( "CHEBI:31259") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22457-89-2") AnnotationAssertion( "KEGG:D01255") AnnotationAssertion( "LINCS:LSM-5213") AnnotationAssertion( "PDBeChem:BFT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21288652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21511829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21984258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22067901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22271422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22402947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22446172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22527094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22792314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22961478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22982063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22997160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23066179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23091724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23119057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23278494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23279611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23369791") AnnotationAssertion( "Patent:US2006045896") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:771326") AnnotationAssertion( "Wikipedia:Benfotiamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Benphothiamine") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylthiamine O-monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Benzoylthiamine monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "S-Benzoylthiamine O-monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "S-Benzoylthiamine monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benfotiamina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benfotiamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "benfotiamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benfotiaminum") AnnotationAssertion( "CHEBI:41039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benfotiamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (IBANDRONATE) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:41060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "IBANDRONATE") SubClassOf( ) # Class: (cathine) AnnotationAssertion( "An amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2S-stereoisomer).") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO") AnnotationAssertion( "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1") AnnotationAssertion( "DLNKOYKMWOXYQA-IONNQARKSA-N") AnnotationAssertion( "151.209") AnnotationAssertion( "151.09971") AnnotationAssertion( "C[C@H](N)[C@@H](O)C1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:492-39-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:492-39-7") AnnotationAssertion( "Chemspider:390189") AnnotationAssertion( "DrugBank:DB01486") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3389") AnnotationAssertion( "KEGG:C08300") AnnotationAssertion( "KEGG:D07627") AnnotationAssertion( "KNApSAcK:C00001405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15513978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17158213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23960776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25013783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28873376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30148450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3172133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32589765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33177980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33370655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33414048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33551812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34040530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34464621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34821129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3621583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3662492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6644577") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2802895") AnnotationAssertion( "Wikipedia:Cathine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S)-2-amino-1-phenylpropan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-cathine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(+)-norpseudoephedrine") AnnotationAssertion(Annotation( "ChEBI") "(+)-pseudonorephedrine") AnnotationAssertion(Annotation( "ChEBI") "(1S,2S)-(+)-norpseudoephedrine") AnnotationAssertion(Annotation( "ChEBI") "(1S,2S)-2-amino-1-phenyl-1-propanol") AnnotationAssertion(Annotation( "ChEBI") "(1S,2S)-norpseudoephedrine") AnnotationAssertion(Annotation( "ChEBI") "D-(+)-norpseudoephedrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-cathine") AnnotationAssertion(Annotation( "ChemIDplus") "D-norpseudoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-norpseudoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "katine") AnnotationAssertion( "CHEBI:4109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cathine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N,N,N-trimethylglycinium) AnnotationAssertion( "A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1") AnnotationAssertion( "KWIUHFFTVRNATP-UHFFFAOYSA-O") AnnotationAssertion( "118.154") AnnotationAssertion( "118.08626") AnnotationAssertion( "[N+](C)(C)(C)CC(=O)O") AnnotationAssertion( "CHEBI:12531") AnnotationAssertion( "CHEBI:41134") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1758492") AnnotationAssertion( "DrugBank:DB04455") AnnotationAssertion( "ECMDB:ECMDB04024") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324712") AnnotationAssertion( "PDBeChem:BET") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1758492") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxy-N,N,N-trimethylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "TRIMETHYL GLYCINE") AnnotationAssertion( "CHEBI:41139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N,N-trimethylglycinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butane-1,4-diol) AnnotationAssertion( "A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF).") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O2") AnnotationAssertion( "InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2") AnnotationAssertion( "WERYXYBDKMZEQL-UHFFFAOYSA-N") AnnotationAssertion( "90.12100") AnnotationAssertion( "90.06808") AnnotationAssertion( "OCCCCO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-63-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-63-4") AnnotationAssertion( "DrugBank:DB01955") AnnotationAssertion( "PDBeChem:BU1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11803699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15298490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16193534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17854202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18203723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19915428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20112336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21548140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21602812") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1633445") AnnotationAssertion( "Wikipedia:1,4-Butanediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butane-1,4-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-BD") AnnotationAssertion(Annotation( "PDBeChem") "1,4-BUTANEDIOL") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-butylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-dihydroxybutane") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-tetramethylene glycol") AnnotationAssertion(Annotation( "ChEBI") "HO(CH2)4OH") AnnotationAssertion(Annotation( "ChEBI") "HOCH2CH2CH2CH2OH") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylene 1,4-diol") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylene glycol") AnnotationAssertion( "CHEBI:41189") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butane-1,4-diol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzyl benzoate) AnnotationAssertion( "A benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O2") AnnotationAssertion( "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2") AnnotationAssertion( "SESFRYSPDFLNCH-UHFFFAOYSA-N") AnnotationAssertion( "212.24388") AnnotationAssertion( "212.08373") AnnotationAssertion( "O=C(OCc1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:31267") AnnotationAssertion( "CHEBI:41230") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2049280") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120-51-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120-51-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-51-4") AnnotationAssertion( "DrugBank:DB00676") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:335") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:261816") AnnotationAssertion( "HMDB:HMDB0014814") AnnotationAssertion( "KEGG:D01138") AnnotationAssertion( "MetaCyc:CPD-6443") AnnotationAssertion( "PDBeChem:BZM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18247142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19681271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24146308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24520907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24761672") AnnotationAssertion( "PPDB:1473") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2049280") AnnotationAssertion( "VSDB:1473") AnnotationAssertion( "Wikipedia:Benzyl_Benzoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzyl benzoate") AnnotationAssertion(Annotation( "UniProt") "benzyl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "BENZOIC ACID PHENYLMETHYLESTER") AnnotationAssertion(Annotation( "ChemIDplus") "Benylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzoic acid, benzyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "benzoic acid, phenylmethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "phenylmethyl benzoate") AnnotationAssertion( "CHEBI:41237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl benzoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecane) AnnotationAssertion( "A straight chain alkane consisting of 14 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C14H30") AnnotationAssertion( "InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3") AnnotationAssertion( "BGHCVCJVXZWKCC-UHFFFAOYSA-N") AnnotationAssertion( "198.38800") AnnotationAssertion( "198.23475") AnnotationAssertion( "CCCCCCCCCCCCCC") AnnotationAssertion( "CHEBI:32907") AnnotationAssertion( "CHEBI:41252") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1733859") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-59-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:629-59-4") AnnotationAssertion( "DrugBank:DB03563") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:69263") AnnotationAssertion( "HMDB:HMDB0059907") AnnotationAssertion( "KNApSAcK:C00035879") AnnotationAssertion( "PDBeChem:C14") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19660770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19712193") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1733859") AnnotationAssertion(Annotation( "PDBeChem") "TETRADECANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetradecane") AnnotationAssertion(Annotation( "UniProt") "tetradecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]12-CH3") AnnotationAssertion(Annotation( "ChEBI") "Tetradekan") AnnotationAssertion(Annotation( "ChemIDplus") "n-tetradecane") AnnotationAssertion( "CHEBI:41253") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1H-benzimidazole) AnnotationAssertion( "The 1H-tautomer of benzimidazole.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6N2") AnnotationAssertion( "InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)") AnnotationAssertion( "HYZJCKYKOHLVJF-UHFFFAOYSA-N") AnnotationAssertion( "118.13602") AnnotationAssertion( "118.05310") AnnotationAssertion( "c1ccc2[nH]cnc2c1") AnnotationAssertion( "CHEBI:3028") AnnotationAssertion( "CHEBI:41272") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109682") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-17-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-17-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-17-2") AnnotationAssertion( "DrugBank:DB02962") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3106") AnnotationAssertion( "KEGG:C02009") AnnotationAssertion( "MetaCyc:BENZIMIDAZOLE") AnnotationAssertion( "PDBeChem:BZI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24152176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109682") AnnotationAssertion( "Wikipedia:Benzimidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-benzodiazole") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-diazaindene") AnnotationAssertion(Annotation( "PDBeChem") "BENZIMIDAZOLE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzimidazole") AnnotationAssertion(Annotation( "IUPAC") "Hbim") AnnotationAssertion(Annotation( "IUPAC") "Hbzim") AnnotationAssertion(Annotation( "ChemIDplus") "azindole") AnnotationAssertion(Annotation( "IUPAC") "benzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "benzoglyoxaline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-benzimidazole") AnnotationAssertion( "CHEBI:41275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-benzimidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzophenone) AnnotationAssertion( "The simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10O") AnnotationAssertion( "InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H") AnnotationAssertion( "RWCCWEUUXYIKHB-UHFFFAOYSA-N") AnnotationAssertion( "182.222") AnnotationAssertion( "182.07316") AnnotationAssertion( "O=C(C1=CC=CC=C1)C1=CC=CC=C1") AnnotationAssertion( "CHEBI:3034") AnnotationAssertion( "CHEBI:41306") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1238185") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-61-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-61-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:119-61-9") AnnotationAssertion( "Chemspider:2991") AnnotationAssertion( "DrugBank:DB01878") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4256") AnnotationAssertion( "HMDB:HMDB0032049") AnnotationAssertion( "KEGG:C06354") AnnotationAssertion( "PDBeChem:BZQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10728861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10864504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10877357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14673848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15373829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15672204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16212356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16820853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16853025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16999485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17955805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19388040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19655709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19939518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20534002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21238557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21277784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21919502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23963450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24226914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25788150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26254646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26282042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30720459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32736220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33682414") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1238185") AnnotationAssertion( "Wikipedia:Benzophenone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Benzophenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzophenone") AnnotationAssertion(Annotation( "UniProt") "benzophenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diphenylmethanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "DIPHENYLMETHANONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphenyl ketone") AnnotationAssertion(Annotation( "ChEBI") "Ph2CO") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-oxodiphenylmethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-oxoditane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "benzoylbenzene") AnnotationAssertion( "CHEBI:41308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzophenone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,3-diphenylurea) AnnotationAssertion( "A member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a phenyl group. It is present in coconut milk (Cocos nucifera).") AnnotationAssertion( "0") AnnotationAssertion( "C13H12N2O") AnnotationAssertion( "InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)") AnnotationAssertion( "GWEHVDNNLFDJLR-UHFFFAOYSA-N") AnnotationAssertion( "212.248") AnnotationAssertion( "212.09496") AnnotationAssertion( "C(NC1=CC=CC=C1)(NC2=CC=CC=C2)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:782650") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:102-07-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:102-07-8") AnnotationAssertion( "DrugBank:DB07496") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:143821") AnnotationAssertion( "HMDB:HMDB0032066") AnnotationAssertion( "PDBeChem:BSU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20727675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7498450") AnnotationAssertion( "Patent:US2010273876") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:782650") AnnotationAssertion(Annotation( "PDBeChem") "1,3-DIPHENYLUREA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-diphenylurea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-diphenylcarbamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N'-diphenylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-phenyl-N'-phenylurea") AnnotationAssertion(Annotation( "ChemIDplus") "carbanilide") AnnotationAssertion(Annotation( "ChemIDplus") "diphenylcarbamide") AnnotationAssertion(Annotation( "ChemIDplus") "diphenylurea") AnnotationAssertion(Annotation( "ChemIDplus") "s-diphenylurea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sym-diphenylurea") AnnotationAssertion( "CHEBI:41320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-diphenylurea") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxymethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2") AnnotationAssertion( "59.04402") AnnotationAssertion( "59.01330") AnnotationAssertion( "O=C(C*)O") AnnotationAssertion( "CHEBI:23029") AnnotationAssertion( "CHEBI:41396") AnnotationAssertion( "PDBeChem:ACY") AnnotationAssertion(Annotation( "PDBeChem") "CARBOXYMETHYL GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxymethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "-CH2-COOH") AnnotationAssertion(Annotation( "ChEBI") "aspartic acid side-chain") AnnotationAssertion( "CHEBI:41402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxymethyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (celecoxib) AnnotationAssertion( "A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14F3N3O2S") AnnotationAssertion( "InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)") AnnotationAssertion( "RZEKVGVHFLEQIL-UHFFFAOYSA-N") AnnotationAssertion( "381.370") AnnotationAssertion( "381.07588") AnnotationAssertion( "CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F") AnnotationAssertion( "CHEBI:3520") AnnotationAssertion( "CHEBI:41418") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:169590-42-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:169590-42-5") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:184007-95-2") AnnotationAssertion( "Chemspider:2562") AnnotationAssertion( "DrugBank:DB00482") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:568") AnnotationAssertion( "FooDB:FDB023586") AnnotationAssertion( "HMDB:HMDB0005014") AnnotationAssertion( "KEGG:C07589") AnnotationAssertion( "KEGG:D00567") AnnotationAssertion( "LINCS:LSM-2032") AnnotationAssertion( "PDBeChem:CEL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14736236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16580269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17983259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18405470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19137124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19203891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19955429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20709553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21348927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21955617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22141388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22419293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22971036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23296687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23506230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27756840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8280770") AnnotationAssertion( "Wikipedia:Celecoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Celecoxib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Celebrex") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "celecoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "celecoxibum") AnnotationAssertion(Annotation( "ChemIDplus") "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide") AnnotationAssertion( "CHEBI:41423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "celecoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CARBENOXOLONE) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:41462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CARBENOXOLONE") SubClassOf( ) # Class: (methyl L-cysteinate) AnnotationAssertion( "An L-cysteinyl ester resulting from the formal condensation of the carboxylic acid group of L-cysteine with methanol. It is used (as the hydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2S") AnnotationAssertion( "InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1") AnnotationAssertion( "MCYHPZGUONZRGO-VKHMYHEASA-N") AnnotationAssertion( "135.18500") AnnotationAssertion( "135.03540") AnnotationAssertion( "COC(=O)[C@@H](N)CS") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2485-62-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:2485-62-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1653") AnnotationAssertion( "KEGG:D08164") AnnotationAssertion( "PDBeChem:CMT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16027914") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721306") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl L-cysteinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "O-METHYLCYSTEINE") AnnotationAssertion(Annotation( "ChemIDplus") "cysteine methyl ester") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mecisteina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mecysteine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mecysteine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mecysteinum") AnnotationAssertion(Annotation( "ChemIDplus") "methyl (R)-cysteinate") AnnotationAssertion( "CHEBI:41531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl L-cysteinate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoroform) AnnotationAssertion( "0") AnnotationAssertion( "CHF3") AnnotationAssertion( "InChI=1S/CHF3/c2-1(3)4/h1H") AnnotationAssertion( "XPDWGBQVDMORPB-UHFFFAOYSA-N") AnnotationAssertion( "70.01385") AnnotationAssertion( "70.00303") AnnotationAssertion( "[H]C(F)(F)F") AnnotationAssertion( "CHEBI:24073") AnnotationAssertion( "CHEBI:41543") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1731035") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-46-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-46-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1543") AnnotationAssertion( "PDBeChem:CFT") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0802") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoroform") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CHF3") AnnotationAssertion(Annotation( "ChemIDplus") "Freon 23") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Freon F-23") AnnotationAssertion(Annotation( "PDBeChem") "TRIFLUOROMETHANE") AnnotationAssertion(Annotation( "UM-BBD") "carbon trifluoride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methyl trifluoride") AnnotationAssertion( "CHEBI:41550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoroform") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbonate) AnnotationAssertion( "-2") AnnotationAssertion( "CO3") AnnotationAssertion( "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2") AnnotationAssertion( "BVKZGUZCCUSVTD-UHFFFAOYSA-L") AnnotationAssertion( "60.00890") AnnotationAssertion( "59.98584") AnnotationAssertion( "[O-]C([O-])=O") AnnotationAssertion( "CHEBI:29201") AnnotationAssertion( "CHEBI:41605") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3600898") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3812-32-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1559") AnnotationAssertion( "PDBeChem:CO3") AnnotationAssertion(Annotation( "IUPAC") "carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidocarbonate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CARBONATE ION") AnnotationAssertion(Annotation( "ChEBI") "CO3(2-)") AnnotationAssertion(Annotation( "ChEBI") "Karbonat") AnnotationAssertion(Annotation( "IUPAC") "[CO3](2-)") AnnotationAssertion( "CHEBI:41609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glucopyranose) AnnotationAssertion( "A glucopyranose having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1") AnnotationAssertion( "WQZGKKKJIJFFOK-GASJEMHNSA-N") AnnotationAssertion( "180.15588") AnnotationAssertion( "180.06339") AnnotationAssertion( "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1281604") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2280-44-6") AnnotationAssertion( "GlyGen:G15021LG") AnnotationAssertion( "GlyTouCan:G15021LG") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83256") AnnotationAssertion( "HMDB:HMDB0000122") AnnotationAssertion( "KEGG:C00031") AnnotationAssertion( "KEGG:D00009") AnnotationAssertion( "KNApSAcK:C00001122") AnnotationAssertion( "MetaCyc:D-Glucose") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15987845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17336832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17928662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19913595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26812026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32619908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7524207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9140037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9501190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9545565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1281604") AnnotationAssertion( "Wikipedia:Glucose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-Glc") AnnotationAssertion(Annotation( "ChEBI") "D-Glcp") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Glucose") AnnotationAssertion(Annotation( "UniProt") "D-glucose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dextrose") AnnotationAssertion(Annotation( "ChEBI") "Glc-OH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Grape sugar") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a2122h-1x_1-5]/1/") AnnotationAssertion(Annotation( "ChEBI") "glucose") AnnotationAssertion( "CHEBI:4167") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glucopyranose") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (crystal violet) AnnotationAssertion( "An organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain.") AnnotationAssertion( "0") AnnotationAssertion( "C25H30ClN3") AnnotationAssertion( "InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1") AnnotationAssertion( "ZXJXZNDDNMQXFV-UHFFFAOYSA-M") AnnotationAssertion( "407.97900") AnnotationAssertion( "407.21283") AnnotationAssertion( "[Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C") AnnotationAssertion( "CHEBI:3933") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:548-62-9") AnnotationAssertion( "DrugBank:DB00406") AnnotationAssertion( "HMDB:HMDB0014550") AnnotationAssertion( "KEGG:D01046") AnnotationAssertion( "PDBeChem:CVI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18464526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21095530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21324408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21444708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2272286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22889741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23007862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23465793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23598113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23664476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23724934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24118276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3150994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3151757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:434094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6304876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:745616") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3580948") AnnotationAssertion( "Wikipedia:Crystal_violet") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4-{bis[-(dimethylamino)phenyl]methylene}-2,5-cyclohexadien-1-ylidene)dimethylammonium chloride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Adergon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Atmonil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Avermin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Axuris") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Badil") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Violet 3") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Violet BN") AnnotationAssertion(Annotation( "ChemIDplus") "Bismuth Violet") AnnotationAssertion(Annotation( "ChemIDplus") "Blaues pyoktanin") AnnotationAssertion(Annotation( "ChemIDplus") "Brilliant Violet 5B") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 42555") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic violet 3") AnnotationAssertion(Annotation( "ChemIDplus") "CI 42555") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Violet 3") AnnotationAssertion(Annotation( "ChemIDplus") "Calcozine Violet 6BN") AnnotationAssertion(Annotation( "ChemIDplus") "Calcozine Violet C") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gentian violet") AnnotationAssertion(Annotation( "ChemIDplus") "Gentianaviolett") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Gentiaverm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Meroxyl") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Meroxylan") AnnotationAssertion(Annotation( "ChEBI") "N-(-4-{bis[4-(dimethylamino)phenyl]methylene}2,5-cyclohexadien-1-ylidene)-N-methyltrimethanaminium chloride") AnnotationAssertion(Annotation( "PDBeChem") "N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pyoktanin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vianin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Viocid") AnnotationAssertion(Annotation( "ChemIDplus") "aniline violet") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorure de methylrosanilinium") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cloruro de metilrosanilina") AnnotationAssertion(Annotation( "ChEBI") "hexamethyl-p-rosaniline chloride") AnnotationAssertion(Annotation( "ChEBI") "hexamethylpararosaniline chloride") AnnotationAssertion(Annotation( "KEGG_DRUG") "methylrosaniline chloride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methylrosanilinii chloridum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methylrosanilinium chloride") AnnotationAssertion( "CHEBI:41688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crystal violet") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tamoxifen) AnnotationAssertion( "0") AnnotationAssertion( "C26H29NO") AnnotationAssertion( "InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-") AnnotationAssertion( "NKANXQFJJICGDU-QPLCGJKRSA-N") AnnotationAssertion( "371.51460") AnnotationAssertion( "371.22491") AnnotationAssertion( "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1") AnnotationAssertion( "CHEBI:41767") AnnotationAssertion( "CHEBI:9396") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2062020") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10540-29-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10540-29-1") AnnotationAssertion( "DrugBank:DB00675") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2561") AnnotationAssertion( "HMDB:HMDB0014813") AnnotationAssertion( "KEGG:C07108") AnnotationAssertion( "KEGG:D08559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14681337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14709804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18348622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7688593") AnnotationAssertion( "Patent:BE637389") AnnotationAssertion( "Patent:BE678807") AnnotationAssertion( "Patent:US4536516") AnnotationAssertion( "Wikipedia:Tamoxifen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tamoxifen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene") AnnotationAssertion(Annotation( "ChemIDplus") "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Apo-Tamox") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Crisafeno") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Diemon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamoxifen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamoxifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamoxifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamoxifenum") AnnotationAssertion(Annotation( "ChemIDplus") "trans-Tamoxifen") AnnotationAssertion( "CHEBI:41774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tamoxifen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (decane) AnnotationAssertion( "A straight-chain alkane with 10 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C10H22") AnnotationAssertion( "InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3") AnnotationAssertion( "DIOQZVSQGTUSAI-UHFFFAOYSA-N") AnnotationAssertion( "142.28168") AnnotationAssertion( "142.17215") AnnotationAssertion( "CCCCCCCCCC") AnnotationAssertion( "CHEBI:32894") AnnotationAssertion( "CHEBI:41801") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1696981") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-18-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-18-5") AnnotationAssertion( "DrugBank:DB02826") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:67816") AnnotationAssertion( "HMDB:HMDB0031450") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA11000568") AnnotationAssertion( "MetaCyc:CPD-9287") AnnotationAssertion( "PDBeChem:D10") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11762597") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696981") AnnotationAssertion( "Wikipedia:Decane") AnnotationAssertion(Annotation( "PDBeChem") "DECANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "decane") AnnotationAssertion(Annotation( "UniProt") "decane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]8-CH3") AnnotationAssertion(Annotation( "ChEBI") "Dekan") AnnotationAssertion(Annotation( "ChEBI") "n-Dekan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-decane") AnnotationAssertion( "CHEBI:41808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "decane") SubClassOf( ) # Class: (dequalinium) AnnotationAssertion( "A quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group.") AnnotationAssertion( "+2") AnnotationAssertion( "C30H40N4") AnnotationAssertion( "InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2") AnnotationAssertion( "PCSWXVJAIHCTMO-UHFFFAOYSA-P") AnnotationAssertion( "456.66430") AnnotationAssertion( "456.32420") AnnotationAssertion( "Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6707-58-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4376") AnnotationAssertion( "LINCS:LSM-5846") AnnotationAssertion( "PDBeChem:DEQ") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3741219") AnnotationAssertion( "Wikipedia:Dequalinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:41872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dequalinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexamethasone) AnnotationAssertion( "A fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO5") AnnotationAssertion( "InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "UREBDLICKHMUKA-CXSFZGCWSA-N") AnnotationAssertion( "392.467") AnnotationAssertion( "392.19990") AnnotationAssertion( "C1=CC(C=C2[C@]1([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@]([C@@H](C4)C)(C(CO)=O)O)C)[H])[H])F)C)=O") AnnotationAssertion( "CHEBI:41873") AnnotationAssertion( "CHEBI:4461") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2066652") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-02-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-02-2") AnnotationAssertion( "DrugBank:DB01234") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:824") AnnotationAssertion( "FooDB:FDB001355") AnnotationAssertion( "HMDB:HMDB0015364") AnnotationAssertion( "KEGG:C15643") AnnotationAssertion( "KEGG:D00292") AnnotationAssertion( "MetaCyc:CPD-10549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11508649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12151000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12686538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18272184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18524938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19779450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20850457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26602186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29958267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31391291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32195984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32280693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32496907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32551464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32570995") AnnotationAssertion( "Patent:DE1113690") AnnotationAssertion( "Patent:GB869511") AnnotationAssertion( "Patent:US3007923") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2066652") AnnotationAssertion( "VSDB:1769") AnnotationAssertion( "Wikipedia:Dexamethasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") "Dexamethasone") AnnotationAssertion(Annotation( "UniProt") "dexamethasone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-dehydro-16alpha-methyl-9alpha-fluorohydrocortisone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "16alpha-methyl-9alpha-fluoro-1-dehydrocortisol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9alpha-fluoro-16alpha-methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aeroseb-Dex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Auxiron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Azium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calonat") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Corson") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cortisumman") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Decacort") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Decadron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Decaject") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Decalix") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Decameth") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "DexPak") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dexacortal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dexacortin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dexason") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dexasone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Diodex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexadrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Maxidex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Millicorten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Oradexon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ozurdex") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Solurex") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Zema-Pak") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexametasona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexamethasone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexamethasonum") AnnotationAssertion(Annotation( "VSDB") "fluormethylprednisolone") AnnotationAssertion( "CHEBI:41879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexamethasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethylstilbestrol) AnnotationAssertion( "An olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20O2") AnnotationAssertion( "InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+") AnnotationAssertion( "RGLYKWWBQGJZGM-ISLYRVAYSA-N") AnnotationAssertion( "268.35020") AnnotationAssertion( "268.14633") AnnotationAssertion( "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1") AnnotationAssertion( "CHEBI:41920") AnnotationAssertion( "CHEBI:4531") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2056095") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-53-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-53-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-53-1") AnnotationAssertion( "DrugBank:DB00255") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:875") AnnotationAssertion( "FooDB:FDB007498") AnnotationAssertion( "HMDB:HMDB0014400") AnnotationAssertion( "KEGG:C07620") AnnotationAssertion( "KEGG:D00577") AnnotationAssertion( "PDBeChem:DES") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12877905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15322263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16665969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19303142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21795073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21852823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24247716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25934356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28461243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29344720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29609831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29658110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30049842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30153466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30594671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30685453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30758926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30866048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31119342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31119346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31247589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31259848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31280197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31283846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31300300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8832405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9202463") AnnotationAssertion( "Wikipedia:Diethylstilbestrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylstilbestrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,4'-dihydroxy-alpha,beta-diethylstilbene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DES") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Distilbene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "diethylstilbestrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diethylstilbestrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diethylstilbestrolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dietilestilbestrol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol") AnnotationAssertion(Annotation( "DrugBank") "trans-Diethylstilbesterol") AnnotationAssertion(Annotation( "DrugBank") "trans-Diethylstilbestrol") AnnotationAssertion(Annotation( "DrugBank") "trans-Diethylstilboesterol") AnnotationAssertion( "CHEBI:41922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylstilbestrol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-hexose) AnnotationAssertion( "A hexose that has D-configuration at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O6") AnnotationAssertion( "180.156") AnnotationAssertion( "180.06339") AnnotationAssertion( "KEGG:C00738") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-hexopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-hexoses") AnnotationAssertion(Annotation( "UniProt") "a D-hexose") AnnotationAssertion( "CHEBI:4194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-hexose") SubClassOf( ) # Class: (eflornithine) AnnotationAssertion( "A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12F2N2O2") AnnotationAssertion( "InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)") AnnotationAssertion( "VLCYCQAOQCDTCN-UHFFFAOYSA-N") AnnotationAssertion( "182.16850") AnnotationAssertion( "182.08668") AnnotationAssertion( "NCCCC(N)(C(F)F)C(O)=O") AnnotationAssertion( "CHEBI:41946") AnnotationAssertion( "CHEBI:4761") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2250529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67037-37-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67037-37-0") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70052-12-9") AnnotationAssertion( "DrugBank:DB03856") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:990") AnnotationAssertion( "KEGG:C07997") AnnotationAssertion( "KEGG:D07883") AnnotationAssertion( "PDBeChem:DMO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16541214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23771434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24144414") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2250529") AnnotationAssertion( "Wikipedia:Eflornithine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-diamino-2-(difluoromethyl)pentanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(difluoromethyl)ornithine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eflornithine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ALPHA-DIFLUOROMETHYLORNITHINE") AnnotationAssertion(Annotation( "ChemIDplus") "DFMO") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DL-Ornithine, 2-(difluoromethyl)-") AnnotationAssertion(Annotation( "DrugCentral") "alpha-(Difluoromethyl)-DL-ornithine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-difluoromethylornithine") AnnotationAssertion( "CHEBI:41948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eflornithine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (daunorubicin) AnnotationAssertion( "A natural product found in Actinomadura roseola.") AnnotationAssertion( "0") AnnotationAssertion( "C27H29NO10") AnnotationAssertion( "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1") AnnotationAssertion( "STQGQHZAVUOBTE-VGBVRHCVSA-N") AnnotationAssertion( "527.51990") AnnotationAssertion( "527.17915") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O") AnnotationAssertion( "CHEBI:23560") AnnotationAssertion( "CHEBI:41970") AnnotationAssertion( "CHEBI:4330") AnnotationAssertion( "CHEBI:65723") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1445583") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20830-81-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:20830-81-3") AnnotationAssertion( "DrugBank:DB00694") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:786") AnnotationAssertion( "KEGG:C01907") AnnotationAssertion( "KEGG:D07776") AnnotationAssertion( "LINCS:LSM-2962") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13050002") AnnotationAssertion( "PDBeChem:DM1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10820108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23414337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24396448") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1445583") AnnotationAssertion( "Wikipedia:Daunorubicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Daunorubicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-daunomycin") AnnotationAssertion(Annotation( "ChemIDplus") "(8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione") AnnotationAssertion(Annotation( "PDBeChem") "DAUNOMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Daunomycin") AnnotationAssertion(Annotation( "ChemIDplus") "acetyladriamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daunorubicin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daunorubicinum") AnnotationAssertion(Annotation( "ChemIDplus") "leukaemomycin C") AnnotationAssertion( "CHEBI:41977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "daunorubicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4'-epidoxorubicinium) AnnotationAssertion( "An anthracycline cation resulting from the protonation of the amino group of 4'-epidoxorubicin.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H30NO11") AnnotationAssertion( "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1") AnnotationAssertion( "AOJJSUZBOXZQNB-VTZDEGQISA-O") AnnotationAssertion( "544.52720") AnnotationAssertion( "544.18134") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO") AnnotationAssertion( "PDBeChem:DM6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "4'-EPIDOXORUBICIN") AnnotationAssertion( "CHEBI:41983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-epidoxorubicinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-chlorosalicylic acid) AnnotationAssertion( "A monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5ClO3") AnnotationAssertion( "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)") AnnotationAssertion( "NKBASRXWGAGQDP-UHFFFAOYSA-N") AnnotationAssertion( "172.56600") AnnotationAssertion( "171.99272") AnnotationAssertion( "OC(=O)c1cc(Cl)ccc1O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43635496") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2046665") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:321-14-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:321-14-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:561203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18819808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1944396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20062845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21689976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22365879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22476141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:CN101684061") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2046665") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-2-hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-5-chlorobenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5 CSA") AnnotationAssertion(Annotation( "ChemIDplus") "5-Chloro-2-hydroxybenzoic acid") AnnotationAssertion( "CHEBI:420128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-chlorosalicylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (idarubicin) AnnotationAssertion( "0") AnnotationAssertion( "C26H27NO9") AnnotationAssertion( "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1") AnnotationAssertion( "XDXDZDZNSLXDNA-TZNDIEGXSA-N") AnnotationAssertion( "497.49392") AnnotationAssertion( "497.16858") AnnotationAssertion( "C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O") AnnotationAssertion( "CHEBI:35758") AnnotationAssertion( "CHEBI:42066") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3641270") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58957-92-9") AnnotationAssertion( "DrugBank:DB01177") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1414") AnnotationAssertion( "LINCS:LSM-5769") AnnotationAssertion( "Wikipedia:Idarubicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "4-Demethoxydaunomycin") AnnotationAssertion(Annotation( "ChemIDplus") "4-Demethoxydaunorubicin") AnnotationAssertion(Annotation( "ChemIDplus") "5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-") AnnotationAssertion( "CHEBI:42068") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "idarubicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-lactic acid) AnnotationAssertion( "An optically active form of lactic acid having (R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "JVTAAEKCZFNVCJ-UWTATZPHSA-N") AnnotationAssertion( "90.07794") AnnotationAssertion( "90.03169") AnnotationAssertion( "C[C@@H](O)C(O)=O") AnnotationAssertion( "CHEBI:341") AnnotationAssertion( "CHEBI:42105") AnnotationAssertion( "CHEBI:43701") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720252") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10326-41-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10326-41-7") AnnotationAssertion( "DrugBank:DB03066") AnnotationAssertion( "DrugBank:DB04398") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362718") AnnotationAssertion( "HMDB:HMDB0001311") AnnotationAssertion( "KEGG:C00256") AnnotationAssertion( "KNApSAcK:C00019549") AnnotationAssertion( "PDBeChem:LAC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21842515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22127808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22277286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22344644") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720252") AnnotationAssertion( "Wikipedia:Lactic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxypropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-lactic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-(-)-lactic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Hydroxypropanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-2-Hydroxypropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Lactic acid") AnnotationAssertion(Annotation( "ChEBI") "D-Milchsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "D-lactic acid") AnnotationAssertion(Annotation( "PDBeChem") "LACTIC ACID") AnnotationAssertion( "CHEBI:42111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-lactic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (abacavir) AnnotationAssertion( "A 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N6O") AnnotationAssertion( "InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1") AnnotationAssertion( "MCGSCOLBFJQGHM-SCZZXKLOSA-N") AnnotationAssertion( "286.339") AnnotationAssertion( "286.15421") AnnotationAssertion( "C=12N(C=NC1C(NC3CC3)=NC(=N2)N)[C@H]4C=C[C@H](C4)CO") AnnotationAssertion( "CHEBI:193608") AnnotationAssertion( "CHEBI:2360") AnnotationAssertion( "CHEBI:441792") AnnotationAssertion( "CHEBI:520984") AnnotationAssertion( "CHEBI:525912") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7493116") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:136470-78-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:136470-78-5") AnnotationAssertion( "DrugBank:DB01048") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:34") AnnotationAssertion( "KEGG:C07624") AnnotationAssertion( "KEGG:D07057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11678376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11806176") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12781181") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15887959") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16458506") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16539393") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16759112") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17172311") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18029175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18549801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24751900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25674793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024233") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7493116") AnnotationAssertion( "Wikipedia:Abacavir") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Abacavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ABC") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "abacavir") AnnotationAssertion(Annotation( "ChEBI") "{(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol") AnnotationAssertion( "CHEBI:421707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "abacavir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EDTA(4-)) AnnotationAssertion( "A tetracarboxylic acid anion formed by deprotonation of all four carboxy groups in ethylenediaminetetraacetic acid (EDTA).") AnnotationAssertion( "-4") AnnotationAssertion( "C10H12N2O8") AnnotationAssertion( "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-4") AnnotationAssertion( "KCXVZYZYPLLWCC-UHFFFAOYSA-J") AnnotationAssertion( "288.214") AnnotationAssertion( "288.06156") AnnotationAssertion( "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O") AnnotationAssertion( "CHEBI:30378") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601129247") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605249959") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3914756") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150-43-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:144943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11370764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16472851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22116197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22232891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23587055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31704581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32821617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33811400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34152137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34277313") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(ethane-1,2-diyldinitrilo)tetraacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(ethylenedinitrilo)tetraacetic acid, ion(4-)") AnnotationAssertion(Annotation( "IUPAC") "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate") AnnotationAssertion(Annotation( "ChEBI") "EDTA tetraanion") AnnotationAssertion(Annotation( "ChemIDplus") "EDTA, ion(4-)") AnnotationAssertion(Annotation( "ChEBI") "ethylenediamine tetraacetic acid tetraanion") AnnotationAssertion(Annotation( "IUPAC") "ethylenediaminetetraacetate") AnnotationAssertion(Annotation( "ChEBI") "ethylenediaminetetraacetate tetraanion") AnnotationAssertion( "CHEBI:42191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EDTA(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-lactic acid) AnnotationAssertion( "An optically active form of lactic acid having (S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "JVTAAEKCZFNVCJ-REOHCLBHSA-N") AnnotationAssertion( "90.07794") AnnotationAssertion( "90.03169") AnnotationAssertion( "C[C@H](O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720251") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-33-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79-33-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-33-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362717") AnnotationAssertion( "HMDB:HMDB0000190") AnnotationAssertion( "KEGG:C00186") AnnotationAssertion( "KNApSAcK:C00001191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21996028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22336740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22367529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22424924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22443585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22461545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22538963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22578598") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1720251") AnnotationAssertion( "Wikipedia:Lactic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxypropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-lactic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(+)-lactic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2-hydroxypropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-2-hydroxypropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-alpha-hydroxypropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L-(+)-lactic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-Lactic acid") AnnotationAssertion(Annotation( "ChEBI") "L-Milchsaeure") AnnotationAssertion( "CHEBI:422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-lactic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (digitoxigenin) AnnotationAssertion( "A 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22).") AnnotationAssertion( "0") AnnotationAssertion( "C23H34O4") AnnotationAssertion( "InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1") AnnotationAssertion( "XZTUSOXSLKTKJQ-CESUGQOBSA-N") AnnotationAssertion( "374.51366") AnnotationAssertion( "374.24571") AnnotationAssertion( "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2") AnnotationAssertion( "CHEBI:38073") AnnotationAssertion( "CHEBI:42214") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:95448") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143-62-4") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01120001") AnnotationAssertion( "PDBeChem:DTX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion( "Wikipedia:Digitoxigenin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta,14-dihydroxy-5beta-card-20(22)-enolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cerberigenin") AnnotationAssertion(Annotation( "ChemIDplus") "Echujetin") AnnotationAssertion(Annotation( "ChemIDplus") "Evonogenin") AnnotationAssertion(Annotation( "ChemIDplus") "Thevetigenin") AnnotationAssertion( "CHEBI:42219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "digitoxigenin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-epigallocatechin) AnnotationAssertion( "A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14O7") AnnotationAssertion( "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1") AnnotationAssertion( "XMOCLSLCDHWDHP-IUODEOHRSA-N") AnnotationAssertion( "306.26746") AnnotationAssertion( "306.07395") AnnotationAssertion( "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1") AnnotationAssertion( "CHEBI:31029") AnnotationAssertion( "CHEBI:42251") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3655868") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:970-74-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:970-74-1") AnnotationAssertion( "HMDB:HMDB0038361") AnnotationAssertion( "KEGG:C12136") AnnotationAssertion( "KNApSAcK:C00008818") AnnotationAssertion( "LINCS:LSM-20967") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12020004") AnnotationAssertion( "MetaCyc:CPD-10411") AnnotationAssertion( "PDBeChem:EGT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10775337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19653629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19937856") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94057") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Epigallocatechin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-3,3',4',5,5',7-Flavanhexol") AnnotationAssertion(Annotation( "PDBeChem") "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol") AnnotationAssertion(Annotation( "MetaCyc") "2,3-cis-epigallocatechin") AnnotationAssertion(Annotation( "ChemIDplus") "Epigallocatechol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Epigallocatechol") AnnotationAssertion(Annotation( "ChemIDplus") "L-Epigallocatechin") AnnotationAssertion( "CHEBI:42255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-epigallocatechin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethane) AnnotationAssertion( "An alkane comprising of two carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C2H6") AnnotationAssertion( "InChI=1S/C2H6/c1-2/h1-2H3") AnnotationAssertion( "OTMSDBZUPAUEDD-UHFFFAOYSA-N") AnnotationAssertion( "30.06904") AnnotationAssertion( "30.04695") AnnotationAssertion( "CC") AnnotationAssertion( "CHEBI:23975") AnnotationAssertion( "CHEBI:42260") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730716") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-84-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:74-84-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12826252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14664856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16236899") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730716") AnnotationAssertion( "Wikipedia:Ethane") AnnotationAssertion(Annotation( "PDBeChem") "ETHANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aethan") AnnotationAssertion(Annotation( "ChEBI") "C2H6") AnnotationAssertion(Annotation( "IUPAC") "CH3-CH3") AnnotationAssertion(Annotation( "ChEBI") "Ethan") AnnotationAssertion(Annotation( "ChEBI") "R-170") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bimethyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dimethyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl hydride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylmethane") AnnotationAssertion( "CHEBI:42266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythromycin A) AnnotationAssertion( "An erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C37H67NO13") AnnotationAssertion( "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1") AnnotationAssertion( "ULGZDMOVFRHVEP-RWJQBGPGSA-N") AnnotationAssertion( "733.92680") AnnotationAssertion( "733.46124") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O") AnnotationAssertion( "CHEBI:112506") AnnotationAssertion( "CHEBI:23950") AnnotationAssertion( "CHEBI:28672") AnnotationAssertion( "CHEBI:42352") AnnotationAssertion( "CHEBI:4841") AnnotationAssertion( "CHEBI:4843") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:75000") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:75279") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114-07-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114-07-8") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1675-02-1") AnnotationAssertion( "DrugBank:DB00199") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1048") AnnotationAssertion( "KEGG:C01912") AnnotationAssertion( "KEGG:D00140") AnnotationAssertion( "LINCS:LSM-3416") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000006") AnnotationAssertion( "MetaCyc:CPD-13804") AnnotationAssertion( "PDBeChem:ERY") AnnotationAssertion( "Patent:US2823203") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:75279") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione") AnnotationAssertion(Annotation( "PDBeChem") "ERYTHROMYCIN A") AnnotationAssertion(Annotation( "ChEMBL") "Erythromycin A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythromycin A") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "erythromycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione") AnnotationAssertion(Annotation( "ChemIDplus") "3''-O-demethylerythromycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Abomacetin") AnnotationAssertion(Annotation( "ChEMBL") "ERYTHROMYCIN") AnnotationAssertion(Annotation( "ChEMBL") "Erythromycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythromycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythromycin C") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eritromicina") AnnotationAssertion(Annotation( "ChEBI") "erthromycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "erythromycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "erythromycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "erythromycinum") AnnotationAssertion( "CHEBI:42355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycin A") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (formyl group) AnnotationAssertion( "0") AnnotationAssertion( "CHO") AnnotationAssertion( "29.01804") AnnotationAssertion( "29.00274") AnnotationAssertion( "[H]C(*)=O") AnnotationAssertion( "CHEBI:24089") AnnotationAssertion( "CHEBI:42480") AnnotationAssertion( "PDBeChem:FOR") AnnotationAssertion(Annotation( "PDBeChem") "FORMYL GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aldehyde group") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "formyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-CH(O)") AnnotationAssertion(Annotation( "IUPAC") "-CHO") AnnotationAssertion(Annotation( "CBN") "Fo") AnnotationAssertion(Annotation( "IUPAC") "H-CO-") AnnotationAssertion(Annotation( "IUPAC") "methanoyl") AnnotationAssertion( "CHEBI:42485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorescin) AnnotationAssertion( "0") AnnotationAssertion( "C20H14O5") AnnotationAssertion( "InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)") AnnotationAssertion( "MURGITYSBWUQTI-UHFFFAOYSA-N") AnnotationAssertion( "334.32216") AnnotationAssertion( "334.08412") AnnotationAssertion( "OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc12") AnnotationAssertion( "CHEBI:37916") AnnotationAssertion( "CHEBI:42488") AnnotationAssertion( "CHEBI:42524") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:316067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:518-44-5") AnnotationAssertion( "DrugBank:DB07764") AnnotationAssertion( "PDBeChem:FLU") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "fluorescin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3,6-dihydroxyxanthen-9-yl)benzoic acid") AnnotationAssertion( "CHEBI:42492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorescin") SubClassOf( ) # Class: (propiophenone) AnnotationAssertion( "An aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O") AnnotationAssertion( "InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3") AnnotationAssertion( "KRIOVPPHQSLHCZ-UHFFFAOYSA-N") AnnotationAssertion( "134.17510") AnnotationAssertion( "134.07316") AnnotationAssertion( "CCC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:606215") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93-55-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:93-55-0") AnnotationAssertion( "HMDB:HMDB0032623") AnnotationAssertion( "PDBeChem:I1E") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24302226") AnnotationAssertion( "Patent:CN101759540") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606215") AnnotationAssertion( "Wikipedia:Propiophenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-phenylpropan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phenyl-1-propanone") AnnotationAssertion(Annotation( "ChEMBL") "1-Phenyl-propan-1-one") AnnotationAssertion(Annotation( "UniProt") "1-phenylpropan-1-one") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl phenyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Phenyl ethyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Propionphenone") AnnotationAssertion(Annotation( "ChemIDplus") "Propionylbenzene") AnnotationAssertion( "CHEBI:425902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propiophenone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flufenamic acid) AnnotationAssertion( "An aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10F3NO2") AnnotationAssertion( "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)") AnnotationAssertion( "LPEPZBJOKDYZAD-UHFFFAOYSA-N") AnnotationAssertion( "281.22995") AnnotationAssertion( "281.06636") AnnotationAssertion( "OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F") AnnotationAssertion( "CHEBI:31619") AnnotationAssertion( "CHEBI:42631") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1996069") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:530-78-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:530-78-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:530-78-9") AnnotationAssertion( "DrugBank:DB02266") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1193") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1327188") AnnotationAssertion( "KEGG:C13038") AnnotationAssertion( "KEGG:D01581") AnnotationAssertion( "LINCS:LSM-2973") AnnotationAssertion( "PDBeChem:FLF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11093589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15275834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18436631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20589945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1996069") AnnotationAssertion( "Wikipedia:Flufenamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flufenamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-[3-(trifluoromethyl)anilino]benzoic acid") AnnotationAssertion(Annotation( "PDBeChem") "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "3'-trifluoromethyldiphenylamine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Achless") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "FFA") AnnotationAssertion(Annotation( "ChEBI") "Flufenaminsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-trifluoromethylphenyl)anthranilic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide flufenamique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido flufenamico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum flufenamicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flufenamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "fluphenamic acid") AnnotationAssertion( "CHEBI:42638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flufenamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-amphetamine) AnnotationAssertion( "A 1-phenylpropan-2-amine that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N") AnnotationAssertion( "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1") AnnotationAssertion( "KWTSXDURSIMDCE-MRVPVSSYSA-N") AnnotationAssertion( "135.20626") AnnotationAssertion( "135.10480") AnnotationAssertion( "C[C@@H](N)Cc1ccccc1") AnnotationAssertion( "CHEBI:35339") AnnotationAssertion( "CHEBI:42720") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2432739") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156-34-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1562") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1125855") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-phenylpropan-2-amine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-amphetamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-amphetamine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-phenylisopropylamine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-alpha-methylbenzeneethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-alpha-methylphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "levamfetamine") AnnotationAssertion(Annotation( "ChemIDplus") "levamphetamine") AnnotationAssertion( "CHEBI:42724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-amphetamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gabapentin) AnnotationAssertion( "A gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO2") AnnotationAssertion( "InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)") AnnotationAssertion( "UGJMXCAKCUNAIE-UHFFFAOYSA-N") AnnotationAssertion( "171.23680") AnnotationAssertion( "171.12593") AnnotationAssertion( "NCC1(CCCCC1)CC(O)=O") AnnotationAssertion( "CHEBI:5237") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2359739") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60142-96-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:60142-96-3") AnnotationAssertion( "DrugBank:DB00996") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1264") AnnotationAssertion( "HMDB:HMDB0005015") AnnotationAssertion( "KEGG:D00332") AnnotationAssertion( "LINCS:LSM-5716") AnnotationAssertion( "PDBeChem:GBN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22048285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22144034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22279347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22296650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22345405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22352861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22419014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22464746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22556282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22865488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22888801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22934077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22946876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23018586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23053645") AnnotationAssertion( "Patent:EP1140793") AnnotationAssertion( "Patent:US2008103334") AnnotationAssertion( "Patent:US2008269326") AnnotationAssertion( "Patent:US2009043126") AnnotationAssertion( "Patent:US2009292138") AnnotationAssertion( "Patent:US2012046272") AnnotationAssertion( "Patent:WO2005037784") AnnotationAssertion( "Patent:WO2008060572") AnnotationAssertion( "Patent:WO2010023694") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2359739") AnnotationAssertion( "VSDB:2975") AnnotationAssertion( "Wikipedia:Gabapentin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1-(aminomethyl)cyclohexyl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(Aminomethyl)cyclohexaneacetic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Neurontin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gabapentin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gabapentina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gabapentine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gabapentinum") AnnotationAssertion( "CHEBI:42797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gabapentin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanidine) AnnotationAssertion( "An aminocarboxamidine, the parent compound of the guanidines.") AnnotationAssertion( "0") AnnotationAssertion( "CH5N3") AnnotationAssertion( "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)") AnnotationAssertion( "ZRALSGWEFCBTJO-UHFFFAOYSA-N") AnnotationAssertion( "59.07062") AnnotationAssertion( "59.04835") AnnotationAssertion( "NC(N)=N") AnnotationAssertion( "CHEBI:24435") AnnotationAssertion( "CHEBI:42816") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506044") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-00-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:113-00-8") AnnotationAssertion( "DrugBank:DB00536") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1344") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100679") AnnotationAssertion( "PDBeChem:GAI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8070089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506044") AnnotationAssertion( "Wikipedia:Guanidine") AnnotationAssertion(Annotation( "PDBeChem") "GUANIDINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "guanidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Gu") AnnotationAssertion(Annotation( "IUPAC") "H2N-C(=NH)-NH2") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aminomethanamidine") AnnotationAssertion(Annotation( "ChEBI") "guanidin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iminourea") AnnotationAssertion( "CHEBI:42820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycinamide) AnnotationAssertion( "0") AnnotationAssertion( "C2H6N2O") AnnotationAssertion( "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)") AnnotationAssertion( "BEBCJVAWIBVWNZ-UHFFFAOYSA-N") AnnotationAssertion( "74.08192") AnnotationAssertion( "74.04801") AnnotationAssertion( "NCC(N)=O") AnnotationAssertion( "CHEBI:24369") AnnotationAssertion( "CHEBI:42837") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635783") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:598-41-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:598-41-4") AnnotationAssertion( "DrugBank:DB03636") AnnotationAssertion( "PDBeChem:GM1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminoacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "AMINOMETHYLAMIDE") AnnotationAssertion(Annotation( "ChEBI") "Glycinamid") AnnotationAssertion(Annotation( "ChemIDplus") "glycine amide") AnnotationAssertion( "CHEBI:42843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycinamide") SubClassOf( ) SubClassOf( ) # Class: (galanthamine) AnnotationAssertion( "A benzazepine alkaloid isolated from certain species of daffodils.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO3") AnnotationAssertion( "InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1") AnnotationAssertion( "ASUTZQLVASHGKV-JDFRZJQESA-N") AnnotationAssertion( "287.35358") AnnotationAssertion( "287.15214") AnnotationAssertion( "[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13") AnnotationAssertion( "CHEBI:42935") AnnotationAssertion( "CHEBI:5264") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:93736") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:357-70-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:357-70-0") AnnotationAssertion( "Chemspider:9272") AnnotationAssertion( "DrugBank:DB00674") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1272") AnnotationAssertion( "HMDB:HMDB0014812") AnnotationAssertion( "KEGG:C08526") AnnotationAssertion( "KEGG:D04292") AnnotationAssertion( "KNApSAcK:C00001570") AnnotationAssertion( "LINCS:LSM-5604") AnnotationAssertion( "MetaCyc:CPD-19430") AnnotationAssertion( "PDBeChem:GNT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10606746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11060814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11119642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11950787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12177686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14674789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15495017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15537482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15563167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16437436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17481657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19253410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19782102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23035744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5333582") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:93736") AnnotationAssertion( "Wikipedia:Galantamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Galanthamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "galanthamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(-)-galantamine") AnnotationAssertion(Annotation( "PDBeChem") "(-)-galanthamine") AnnotationAssertion(Annotation( "IUPAC") "(4aS,6R,8aS)-3-methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "galantamina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "galantamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "galanthaminum") AnnotationAssertion( "CHEBI:42944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galanthamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-hydratropic acid) AnnotationAssertion( "The (R)-enantiomer of hydratropic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1") AnnotationAssertion( "YPGCWEMNNLXISK-SSDOTTSWSA-N") AnnotationAssertion( "150.17450") AnnotationAssertion( "150.06808") AnnotationAssertion( "C[C@@H](C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2207688") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3588791") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-26-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2404653") AnnotationAssertion( "PDBeChem:GRO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12437340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8068495") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2207688") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-phenylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-Hydratropasaeure") AnnotationAssertion(Annotation( "ChEBI") "(-)-hydratropic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-phenylpropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-alpha-methylbenzeneacetic acid") AnnotationAssertion(Annotation( "PDBeChem") "R-2-PHENYL-PROPRIONIC ACID") AnnotationAssertion( "CHEBI:43035") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-hydratropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dacarbazine) AnnotationAssertion( "A monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by a 3,3-dimethyltriaz-1-en-1-yl group. It is used for the treatment of metastatic malignant melanoma, and in combination with other drugs for the treatment of Hodgkin's disease and soft-tissue sarcoma.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10N6O") AnnotationAssertion( "InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)") AnnotationAssertion( "FDKXTQMXEQVLRF-UHFFFAOYSA-N") AnnotationAssertion( "182.183") AnnotationAssertion( "182.09161") AnnotationAssertion( "C=1NC(=C(N1)C(=O)N)N=NN(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:521487") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4342-03-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:4342-03-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:4342-03-4") AnnotationAssertion( "DrugBank:DB00851") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:773") AnnotationAssertion( "HMDB:HMDB0014989") AnnotationAssertion( "KEGG:C06936") AnnotationAssertion( "KEGG:D00288") AnnotationAssertion( "LINCS:LSM-5487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10751609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11318431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12195827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15010317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20082117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21471822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21654834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23029050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23318786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26940170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28096700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28250333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28387914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28419676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29076951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29184162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29287706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29296081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29305638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29344241") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:521487") AnnotationAssertion( "Wikipedia:Dacarbazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(3,3-dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3,3-dimethyl-1-triazeno)imidazole-5-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-(5)-(3,3-dimethyl-1-triazeno)imidazole-5(4)-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-(dimethyltriazeno)imidazole-5-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-(3,3-dimethyl-1-triazeno)imidazole-4-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-(3,3-dimethyltriazeno)imidazole-4-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-(dimethyltriazeno)imidazole-4-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "DIC") AnnotationAssertion(Annotation( "ChemIDplus") "DTIC") AnnotationAssertion(Annotation( "ChemIDplus") "Di-me-triazenoimidazolecarboxamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Dtic-Dome (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 3219") AnnotationAssertion(Annotation( "ChemIDplus") "ICDMT") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-") AnnotationAssertion(Annotation( "ChemIDplus") "NCI-C04717") AnnotationAssertion(Annotation( "ChemIDplus") "NSC 45388") AnnotationAssertion(Annotation( "ChemIDplus") "NSC-45388") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dacarbazina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dacarbazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dacarbazinum") AnnotationAssertion(Annotation( "DrugCentral") "deticene") AnnotationAssertion( "CHEBI:4305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dacarbazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexane-1,6-diol) AnnotationAssertion( "A diol that is hexane substituted by hydroxy groups at positions 1 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O2") AnnotationAssertion( "InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2") AnnotationAssertion( "XXMIOPMDWAUFGU-UHFFFAOYSA-N") AnnotationAssertion( "118.17420") AnnotationAssertion( "118.09938") AnnotationAssertion( "OCCCCCCO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-11-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:629-11-8") AnnotationAssertion( "DrugBank:DB02210") AnnotationAssertion( "PDBeChem:HEZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14904077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21805184") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1633461") AnnotationAssertion( "Wikipedia:1,6-Hexanediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexane-1,6-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,6-Dihydroxyhexane") AnnotationAssertion(Annotation( "ChemIDplus") "1,6-Hexanediol") AnnotationAssertion(Annotation( "ChEBI") "6-hydroxy-1-hexanol") AnnotationAssertion(Annotation( "ChemIDplus") "Hexamethylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "Hexamethylenediol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,omega-Hexanediol") AnnotationAssertion( "CHEBI:43078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexane-1,6-diol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dalfopristin) AnnotationAssertion( "A macrolide that is pristinamycin IIA in which the double bond between positions 26 and 26a of the pyrroline ring has been reduced and position 26R carries a [2-(diethylamino)ethyl]sulfonyl group. It is a semi-synthetic streptogramin antibiotic and often used as a mixture with quinupristin for the treatment of vancomycin-resistant Enterococcus faecium.") AnnotationAssertion( "0") AnnotationAssertion( "C34H50N4O9S") AnnotationAssertion( "InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1") AnnotationAssertion( "SUYRLXYYZQTJHF-VMBLUXKRSA-N") AnnotationAssertion( "690.850") AnnotationAssertion( "690.32985") AnnotationAssertion( "[H][C@]12[C@@H](CCN1C(=O)C1=COC(CC(=O)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@@H](C)[C@H](OC2=O)C(C)C)=N1)S(=O)(=O)CCN(CC)CC") AnnotationAssertion( "CHEBI:42127") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112362-50-2") AnnotationAssertion( "DrugBank:DB01764") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:778") AnnotationAssertion( "HMDB:HMDB0015566") AnnotationAssertion( "KEGG:C08033") AnnotationAssertion( "KEGG:D00853") AnnotationAssertion( "PDBeChem:DOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11985218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12771141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1328138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15059283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17563376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18056275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19409762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21453475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23044949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23924572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24827721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24957822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25218154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25566405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27158605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27528592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27689100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27769188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29478197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30169641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32321574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32812867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7843184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9653958") AnnotationAssertion( "Wikipedia:Dalfopristin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4R,5E,10E,12E,14S,26R,26aS)-26-{[2-(diethylamino)ethyl]sulfonyl}-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "RP 54476") AnnotationAssertion(Annotation( "DrugCentral") "RP-54476") AnnotationAssertion(Annotation( "ChEBI") "RP54476") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dalfopristin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dalfopristina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dalfopristine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dalfopristinum") AnnotationAssertion( "CHEBI:4309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dalfopristin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (danazol) AnnotationAssertion( "0") AnnotationAssertion( "C22H27NO2") AnnotationAssertion( "InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1") AnnotationAssertion( "POZRVZJJTULAOH-LHZXLZLDSA-N") AnnotationAssertion( "337.45532") AnnotationAssertion( "337.20418") AnnotationAssertion( "[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C") AnnotationAssertion( "CHEBI:505364") AnnotationAssertion( "CHEBI:554019") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4851114") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17230-88-5") AnnotationAssertion( "Chemspider:26436") AnnotationAssertion( "DrugBank:DB01406") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:779") AnnotationAssertion( "KEGG:D00289") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17929794") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18834112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27626530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34462405") AnnotationAssertion( "Patent:GB905844") AnnotationAssertion( "Patent:US3135743") AnnotationAssertion( "Wikipedia:Danazol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1,2]oxazolo[4',5':2,3]-17alpha-pregn-4-en-20-yn-17-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cyclomen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Danocrine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "danazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "danazolum") AnnotationAssertion( "CHEBI:4315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "danazol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dantrolene) AnnotationAssertion( "The hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10N4O5") AnnotationAssertion( "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)") AnnotationAssertion( "OZOMQRBLCMDCEG-UHFFFAOYSA-N") AnnotationAssertion( "314.257") AnnotationAssertion( "314.06512") AnnotationAssertion( "C1(NC(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:705189") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7261-97-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7261-97-4") AnnotationAssertion( "DrugBank:DB01219") AnnotationAssertion( "KEGG:C06939") AnnotationAssertion( "KEGG:D02347") AnnotationAssertion( "LINCS:LSM-3823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11934664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18696266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29921212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30776519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30948257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31337666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31478931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31633504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31775359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31851793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31901380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31906750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31918212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32016838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32060500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8797628") AnnotationAssertion( "Patent:NL6612588") AnnotationAssertion( "Patent:US3415821") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dantrolene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantrolene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantroleno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dantrolenum") AnnotationAssertion( "CHEBI:4317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dantrolene") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxy group) AnnotationAssertion( "0") AnnotationAssertion( "HO") AnnotationAssertion( "17.00734") AnnotationAssertion( "17.00274") AnnotationAssertion( "*O[H]") AnnotationAssertion( "CHEBI:24706") AnnotationAssertion( "CHEBI:43171") AnnotationAssertion( "PDBeChem:OH") AnnotationAssertion(Annotation( "PDBeChem") "HYDROXY GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy") AnnotationAssertion(Annotation( "UniProt") "hydroxy group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-OH") AnnotationAssertion(Annotation( "ChEBI") "hydroxyl") AnnotationAssertion(Annotation( "ChEBI") "hydroxyl group") AnnotationAssertion( "CHEBI:43176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy group") SubClassOf( ) # Class: (dapsone) AnnotationAssertion( "A sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy.") AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2O2S") AnnotationAssertion( "InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2") AnnotationAssertion( "MQJKPEGWNLWLTK-UHFFFAOYSA-N") AnnotationAssertion( "248.30100") AnnotationAssertion( "248.06195") AnnotationAssertion( "Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1") AnnotationAssertion( "CHEBI:226356") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:788055") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80-08-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:80-08-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:80-08-0") AnnotationAssertion( "DrugBank:DB00250") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:782") AnnotationAssertion( "HMDB:HMDB0014395") AnnotationAssertion( "KEGG:C07666") AnnotationAssertion( "KEGG:D00592") AnnotationAssertion( "LINCS:LSM-5714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16361748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18035772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24232126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24512442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28434260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28699887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28732451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29045131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29192974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29192999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29233746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29280553") AnnotationAssertion( "Patent:FR829926") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:788055") AnnotationAssertion( "Wikipedia:Dapsone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-sulfonyldianiline") AnnotationAssertion(Annotation( "ChEMBL") "DAPSONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dapsone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-sulfonylbis(4-aminobenzene)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4,4'-Sulfonylbisbenzenamine") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-dapsone") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-diaminodiphenyl sulfone") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-sulfonylbisaniline") AnnotationAssertion(Annotation( "ChEMBL") "4-(4-amino-benzenesulfonyl)-phenylamine") AnnotationAssertion(Annotation( "ChEMBL") "4-(4-aminophenylsulfonyl)aniline") AnnotationAssertion(Annotation( "ChEMBL") "4-(4-aminophenylsulfonyl)benzenamine") AnnotationAssertion(Annotation( "ChemIDplus") "4-aminophenyl sulfone") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(p-aminophenyl) sulfone") AnnotationAssertion(Annotation( "ChEBI") "DADPS") AnnotationAssertion(Annotation( "ChEBI") "DDS") AnnotationAssertion(Annotation( "ChEMBL") "DIAPHENYLSULFONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diaphenylsulfone") AnnotationAssertion(Annotation( "ChEMBL") "bis(4-aminophenyl)sulfone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dapsona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dapsone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dapsonum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p,p'-diaminodiphenyl sulfone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p,p-sulphonylbisbenzamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p,p-sulphonylbisbenzenamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminophenyl sulfone") AnnotationAssertion( "CHEBI:4325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dapsone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:43254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen iodide) AnnotationAssertion( "A diatomic molecule containing covalently bonded hydrogen and iodine atoms.") AnnotationAssertion( "0") AnnotationAssertion( "HI") AnnotationAssertion( "InChI=1S/HI/h1H") AnnotationAssertion( "XMBWDFGMSWQBCA-UHFFFAOYSA-N") AnnotationAssertion( "127.91241") AnnotationAssertion( "127.91230") AnnotationAssertion( "I[H]") AnnotationAssertion( "CHEBI:5591") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10034-85-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10034-85-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:814") AnnotationAssertion( "KEGG:C05590") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrogen iodide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen iodide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodidohydrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HI") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HI") AnnotationAssertion(Annotation( "ChEBI") "Hydrogeniodid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroiodic acid") AnnotationAssertion(Annotation( "ChEBI") "Iodwasserstoff") AnnotationAssertion(Annotation( "ChEBI") "Jodwasserstoff") AnnotationAssertion(Annotation( "ChEBI") "Wasserstoffiodid") AnnotationAssertion(Annotation( "IUPAC") "[HI]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydriodic acid") AnnotationAssertion(Annotation( "ChemIDplus") "hydroiodic acid") AnnotationAssertion(Annotation( "ChEBI") "iodure d'hydrogene") AnnotationAssertion( "CHEBI:43451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen iodide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogenphosphate) AnnotationAssertion( "A phosphate ion that is the conjugate base of dihydrogenphosphate.") AnnotationAssertion( "-2") AnnotationAssertion( "HO4P") AnnotationAssertion( "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2") AnnotationAssertion( "NBIIXXVUZAFLBC-UHFFFAOYSA-L") AnnotationAssertion( "95.97930") AnnotationAssertion( "95.96234") AnnotationAssertion( "OP([O-])([O-])=O") AnnotationAssertion( "CHEBI:29139") AnnotationAssertion( "CHEBI:43470") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1998") AnnotationAssertion( "MolBase:1628") AnnotationAssertion( "PDBeChem:PI") AnnotationAssertion( "PDBeChem:PO4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(tetraoxidophosphate)(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogenphosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentetraoxophosphate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentetraoxophosphate(V)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidotrioxidophosphate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HPO4(2-)") AnnotationAssertion(Annotation( "PDBeChem") "HYDROGENPHOSPHATE ION") AnnotationAssertion(Annotation( "PDBeChem") "INORGANIC PHOSPHATE GROUP") AnnotationAssertion(Annotation( "MolBase") "[P(OH)O3](2-)") AnnotationAssertion(Annotation( "IUPAC") "[PO3(OH)](2-)") AnnotationAssertion(Annotation( "ChEBI") "hydrogen phosphate") AnnotationAssertion(Annotation( "UniProt") "phosphate") AnnotationAssertion( "CHEBI:43474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogenphosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desferrioxamine B) AnnotationAssertion( "An acyclic desferrioxamine that is butanedioic acid in which one of the carboxy groups undergoes formal condensation with the primary amino group of N-(5-aminopentyl)-N-hydroxyacetamide and the second carboxy group undergoes formal condensation with the hydroxyamino group of N(1)-(5-aminopentyl)-N(1)-hydroxy-N(4)-[5-(hydroxyamino)pentyl]butanediamide. It is a siderophore native to Streptomyces pilosus biosynthesised by the DesABCD enzyme cluster as a high affinity Fe(III) chelator.") AnnotationAssertion( "0") AnnotationAssertion( "C25H48N6O8") AnnotationAssertion( "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)") AnnotationAssertion( "UBQYURCVBFRUQT-UHFFFAOYSA-N") AnnotationAssertion( "560.693") AnnotationAssertion( "560.35336") AnnotationAssertion( "CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2514118") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-51-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-51-9") AnnotationAssertion( "Chemspider:2867") AnnotationAssertion( "DrugBank:DB00746") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:792") AnnotationAssertion( "HMDB:HMDB0014884") AnnotationAssertion( "KEGG:C06940") AnnotationAssertion( "KEGG:D03670") AnnotationAssertion( "LINCS:LSM-6541") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08020169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11239825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18536609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28156129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28285915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28318697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28455567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29182270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30701380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31035197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31229836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31846315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32039778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32572744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32734456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32856363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33784308") AnnotationAssertion( "Patent:BE609053") AnnotationAssertion( "Wikipedia:Deferoxamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "DFO") AnnotationAssertion(Annotation( "ChEBI") "DFOB") AnnotationAssertion(Annotation( "DrugBank") "Deferoxamin") AnnotationAssertion(Annotation( "DrugBank") "Deferrioxamine") AnnotationAssertion(Annotation( "DrugBank") "Desferrioxamine") AnnotationAssertion(Annotation( "IUPAC") "N(4)-{5-[acetyl(hydroxy)amino]pentyl}-N(1)-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N(1)-hydroxybutanediamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "deferoxamina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "deferoxamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "deferoxaminum") AnnotationAssertion(Annotation( "ChemIDplus") "deferrioxamine B") AnnotationAssertion(Annotation( "ChEBI") "desferrioxamine-B") AnnotationAssertion( "CHEBI:4356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desferrioxamine B") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kojic acid) AnnotationAssertion( "A pyranone that is 4H-pyran substituted by a hydroxy group at position 5, a hydroxymethyl group at position 2 and an oxo group at position 4. It has been isolated from the fungus Aspergillus oryzae.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O4") AnnotationAssertion( "InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2") AnnotationAssertion( "BEJNERDRQOWKJM-UHFFFAOYSA-N") AnnotationAssertion( "142.10940") AnnotationAssertion( "142.02661") AnnotationAssertion( "OCc1cc(=O)c(O)co1") AnnotationAssertion( "CHEBI:34805") AnnotationAssertion( "CHEBI:43568") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:120895") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:501-30-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:501-30-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:501-30-4") AnnotationAssertion( "DrugBank:DB01759") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3977") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3620") AnnotationAssertion( "HMDB:HMDB0032923") AnnotationAssertion( "KEGG:C14516") AnnotationAssertion( "MetaCyc:KOJIC-ACID") AnnotationAssertion( "PDBeChem:KOJ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11534762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1348188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15039076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16198580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18083129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19471877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20943172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23683589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24116376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7714722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8987542") AnnotationAssertion( "Patent:AU2012268879") AnnotationAssertion( "Patent:JP2013017408") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:120895") AnnotationAssertion( "Wikipedia:Kojic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kojic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Hydroxy-2-(hydroxymethyl)-4-pyrone") AnnotationAssertion(Annotation( "ChemIDplus") "5-hydroxy-2-hydroxymethyl-4-pyrone") AnnotationAssertion(Annotation( "ChEBI") "Kojisaeure") AnnotationAssertion(Annotation( "ChEBI") "acido kojico") AnnotationAssertion( "CHEBI:43572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kojic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (obeticholic acid) AnnotationAssertion( "A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis.") AnnotationAssertion( "0") AnnotationAssertion( "C26H44O4") AnnotationAssertion( "InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1") AnnotationAssertion( "ZXERDUOLZKYMJM-ZWECCWDJSA-N") AnnotationAssertion( "420.626") AnnotationAssertion( "420.32396") AnnotationAssertion( "C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C") AnnotationAssertion( "CHEBI:132971") AnnotationAssertion( "CHEBI:41467") AnnotationAssertion( "CHEBI:43599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:459789-99-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:459789-99-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5155") AnnotationAssertion( "KEGG:C15636") AnnotationAssertion( "KEGG:D09360") AnnotationAssertion( "PDBeChem:CHC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23593273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24382005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24623154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25329562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25421586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25468160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25500425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25592258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25726736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25753820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25864227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26136168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26169860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26169861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26169862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26549695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26723896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26811456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26812075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27109453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27406083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27425465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27468093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27475255") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9238543") AnnotationAssertion( "Wikipedia:Obeticholic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6alpha-ethyl-3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3alpha,5beta,6alpha,7alpha)-6-ethyl-3,7-dihydroxycholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-ECDCA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6-Ethyl-CDCA") AnnotationAssertion(Annotation( "ChemIDplus") "6-Ethylchenodeoxycholic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "6alpha-Ethyl-chenodeoxycholic acid") AnnotationAssertion(Annotation( "ChEBI") "6alpha-ethylchenodeoxycholic acid") AnnotationAssertion(Annotation( "ChemIDplus") "INT 747") AnnotationAssertion(Annotation( "ChemIDplus") "INT-747") AnnotationAssertion(Annotation( "ChemIDplus") "INT747") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ocaliva") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "obeticholic acid") AnnotationAssertion( "CHEBI:43602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "obeticholic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosane) AnnotationAssertion( "A straight chain alkane composed of 20 carbon atoms. It has been isolated from the leaves of Agave attenuata.") AnnotationAssertion( "0") AnnotationAssertion( "C20H42") AnnotationAssertion( "InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3") AnnotationAssertion( "CBFCDTFDPHXCNY-UHFFFAOYSA-N") AnnotationAssertion( "282.54748") AnnotationAssertion( "282.32865") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCC") AnnotationAssertion( "CHEBI:32929") AnnotationAssertion( "CHEBI:43618") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1700722") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112-95-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-95-8") AnnotationAssertion( "HMDB:HMDB0059909") AnnotationAssertion( "PDBeChem:LFA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23459067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23880873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23899195") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1700722") AnnotationAssertion( "Wikipedia:Icosane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "icosane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]18-CH3") AnnotationAssertion(Annotation( "PDBeChem") "EICOSANE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "eicosane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-eicosane") AnnotationAssertion(Annotation( "ChEBI") "octyldodecane") AnnotationAssertion( "CHEBI:43619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lisinopril) AnnotationAssertion( "0") AnnotationAssertion( "C21H31N3O5") AnnotationAssertion( "InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1") AnnotationAssertion( "RLAWWYSOJDYHDC-BZSNNMDCSA-N") AnnotationAssertion( "405.48790") AnnotationAssertion( "405.22637") AnnotationAssertion( "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion( "CHEBI:43750") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4276619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76547-98-3") AnnotationAssertion( "DrugBank:DB00722") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1587") AnnotationAssertion( "LINCS:LSM-5756") AnnotationAssertion( "PDBeChem:LPR") AnnotationAssertion( "Wikipedia:Lisinopril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline") AnnotationAssertion(Annotation( "PDBeChem") "[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE") AnnotationAssertion(Annotation( "ChemIDplus") "lisinopril anhydrous") AnnotationAssertion( "CHEBI:43755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lisinopril") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butan-1-amine) AnnotationAssertion( "A primary aliphatic amine that is butane substituted by an amino group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11N") AnnotationAssertion( "InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3") AnnotationAssertion( "HQABUPZFAYXKJW-UHFFFAOYSA-N") AnnotationAssertion( "73.13680") AnnotationAssertion( "73.08915") AnnotationAssertion( "CCCCN") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605269") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-73-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-73-9") AnnotationAssertion( "DrugBank:DB03659") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1784") AnnotationAssertion( "MetaCyc:BUTYLAMINE") AnnotationAssertion( "PDBeChem:LYT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16387436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23470444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23734590") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605269") AnnotationAssertion( "Wikipedia:N-Butylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Aminobutan") AnnotationAssertion(Annotation( "ChemIDplus") "1-aminobutane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-butanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-butylamine") AnnotationAssertion(Annotation( "PDBeChem") "BUTYLAMINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "butanamine") AnnotationAssertion(Annotation( "ChemIDplus") "butylamine") AnnotationAssertion(Annotation( "ChemIDplus") "mono-n-butylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monobutylamine") AnnotationAssertion(Annotation( "ChemIDplus") "n-Butylamin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-C4H9NH2") AnnotationAssertion(Annotation( "ChemIDplus") "n-butylamine") AnnotationAssertion( "CHEBI:43799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butan-1-amine") SubClassOf( ) # Class: (3,7-bis(dimethylamino)phenothiazin-5-ium) AnnotationAssertion( "An organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye 'methylene blue'.") AnnotationAssertion( "+1") AnnotationAssertion( "C16H18N3S") AnnotationAssertion( "InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1") AnnotationAssertion( "RBTBFTRPCNLSDE-UHFFFAOYSA-N") AnnotationAssertion( "284.40034") AnnotationAssertion( "284.12160") AnnotationAssertion( "CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3594217") AnnotationAssertion( "DrugBank:DB08167") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1763") AnnotationAssertion( "LINCS:LSM-4555") AnnotationAssertion( "PDBeChem:MBT") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3594217") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-bis(dimethylamino)phenothiazin-5-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methylene blue cation") AnnotationAssertion( "CHEBI:43830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,7-bis(dimethylamino)phenothiazin-5-ium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deltamethrin) AnnotationAssertion( "A cyclopropanecarboxylate ester obtained by formal condensation between 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It is the active insecticide of the proinsecticide tralomethrin.") AnnotationAssertion( "0") AnnotationAssertion( "C22H19Br2NO3") AnnotationAssertion( "InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1") AnnotationAssertion( "OWZREIFADZCYQD-NSHGMRRFSA-N") AnnotationAssertion( "505.19920") AnnotationAssertion( "502.97317") AnnotationAssertion( "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6746312") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52918-63-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52918-63-5") AnnotationAssertion( "DrugBank:DB13600") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4378") AnnotationAssertion( "HMDB:HMDB0041866") AnnotationAssertion( "KEGG:C10985") AnnotationAssertion( "KEGG:D07785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12049274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12706396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14563173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15088704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16169030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16310970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17507155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20839770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21324359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21771693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32249328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32485514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32596996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32651933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32757256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32799158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32876326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32914306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32976580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33001569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33035892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33046642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33069802") AnnotationAssertion( "PPDB:205") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:deltamethrin") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6746312") AnnotationAssertion( "VSDB:205") AnnotationAssertion( "Wikipedia:Deltamethrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Deltamethrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "(S)-alpha-cyano-3-phenoxybenzyl (1R)-cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "(S)-alpha-cyano-3-phenoxybenzyl (1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ballistic") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cropro D-Sect") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Decis") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Decis Options") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "DeltaGard") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Deltashield") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Scalibor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "decamethrin") AnnotationAssertion(Annotation( "DrugCentral") "decamethrine") AnnotationAssertion( "CHEBI:4388") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deltamethrin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (demeclocycline) AnnotationAssertion( "Tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21ClN2O8") AnnotationAssertion( "InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1") AnnotationAssertion( "FMTDIUIBLCQGJB-SEYHBJAFSA-N") AnnotationAssertion( "464.85300") AnnotationAssertion( "464.09864") AnnotationAssertion( "[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O") AnnotationAssertion( "CHEBI:554084") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2230579") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-33-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-33-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:127-33-3") AnnotationAssertion( "Chemspider:10482117") AnnotationAssertion( "DrugBank:DB00618") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:802") AnnotationAssertion( "KEGG:D00290") AnnotationAssertion( "KEGG:D03680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion( "Patent:FR1344645") AnnotationAssertion( "Patent:US2878289") AnnotationAssertion( "Patent:US3012946") AnnotationAssertion( "Patent:US3019172") AnnotationAssertion( "Patent:US3050446") AnnotationAssertion( "Patent:US3154476") AnnotationAssertion( "Wikipedia:Demeclocycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion(Annotation( "ChEMBL") "Demeclocycline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-demethyl-7-chlorotetracycline") AnnotationAssertion(Annotation( "ChEBI") "7-chloro-6-demethyltetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "DMCT") AnnotationAssertion(Annotation( "KEGG_DRUG") "DMCTC") AnnotationAssertion(Annotation( "ChEBI") "[4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "demeclociclina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "demeclocycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "demeclocyclinum") AnnotationAssertion(Annotation( "KEGG_DRUG") "demethylchlortetracycline") AnnotationAssertion( "CHEBI:4392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "demeclocycline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-fenfluramine) AnnotationAssertion( "The S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16F3N") AnnotationAssertion( "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1") AnnotationAssertion( "DBGIVFWFUFKIQN-VIFPVBQESA-N") AnnotationAssertion( "231.25730") AnnotationAssertion( "231.12348") AnnotationAssertion( "CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4783710") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3239-44-9") AnnotationAssertion( "DrugBank:DB01191") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:832") AnnotationAssertion( "KEGG:D07805") AnnotationAssertion( "LINCS:LSM-5685") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16257207") AnnotationAssertion( "Patent:US3198834") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-fenfluramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-fenfluramine") AnnotationAssertion(Annotation( "ChEBI") "(S)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine") AnnotationAssertion(Annotation( "ChemIDplus") "d-N-ethyl-alpha-methyl-m-trifluoromethylphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexfenfluramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexfenfluramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexfenfluraminum") AnnotationAssertion(Annotation( "ChEBI") "dextrofenfluramine") AnnotationAssertion( "CHEBI:439329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-fenfluramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (meropenem) AnnotationAssertion( "A carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C17H25N3O5S") AnnotationAssertion( "InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1") AnnotationAssertion( "DMJNNHOOLUXYBV-PQTSNVLCSA-N") AnnotationAssertion( "383.46300") AnnotationAssertion( "383.15149") AnnotationAssertion( "[H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6826115") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96036-03-2") AnnotationAssertion( "DrugBank:DB00760") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1709") AnnotationAssertion( "LINCS:LSM-5208") AnnotationAssertion( "PDBeChem:MER") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10776838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11069213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18645546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28343819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28371721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28583381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28669829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28677407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7588092") AnnotationAssertion( "Patent:EP126587") AnnotationAssertion( "Patent:US4943569") AnnotationAssertion( "Wikipedia:Meropenem") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-2-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-1beta-methyl-2,3-didehydro-1-carbapenam-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Meropenem") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "IUPAC") "(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "Antibiotic SM 7338") AnnotationAssertion(Annotation( "ChEBI") "MEPM") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "meropenem") AnnotationAssertion(Annotation( "ChemIDplus") "meropenem anhydrous") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "meropenemum") AnnotationAssertion( "CHEBI:43968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meropenem") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indinavir) AnnotationAssertion( "0") AnnotationAssertion( "C36H47N5O4") AnnotationAssertion( "InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1") AnnotationAssertion( "CBVCZFGXHXORBI-PXQQMZJSSA-N") AnnotationAssertion( "613.78968") AnnotationAssertion( "613.36281") AnnotationAssertion( "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1") AnnotationAssertion( "CHEBI:44029") AnnotationAssertion( "CHEBI:5898") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150378-17-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:150378-17-9") AnnotationAssertion( "DrugBank:DB00224") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1437") AnnotationAssertion( "KEGG:C07051") AnnotationAssertion( "LINCS:LSM-5471") AnnotationAssertion( "Wikipedia:Indinavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Indinavir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide") AnnotationAssertion( "CHEBI:44032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indinavir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malachite green cation) AnnotationAssertion( "An iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye.") AnnotationAssertion( "+1") AnnotationAssertion( "C23H25N2") AnnotationAssertion( "InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1") AnnotationAssertion( "VFCNQNZNPKRXIT-UHFFFAOYSA-N") AnnotationAssertion( "329.45800") AnnotationAssertion( "329.20123") AnnotationAssertion( "CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10309-95-2") AnnotationAssertion( "DrugBank:DB03895") AnnotationAssertion( "PDBeChem:MGR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21487207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22236952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22526306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23122763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23199816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23203820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23286983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23296502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23323052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23978698") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3558618") AnnotationAssertion( "Wikipedia:Malachite_green") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium") AnnotationAssertion(Annotation( "ChemIDplus") "malachite green") AnnotationAssertion(Annotation( "ChEBI") "malachite green(1+)") AnnotationAssertion( "CHEBI:44107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malachite green cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methotrexate) AnnotationAssertion( "0") AnnotationAssertion( "C20H22N8O5") AnnotationAssertion( "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1") AnnotationAssertion( "FBOZXECLQNJBKD-ZDUSSCGKSA-N") AnnotationAssertion( "454.43960") AnnotationAssertion( "454.17132") AnnotationAssertion( "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O") AnnotationAssertion( "CHEBI:44183") AnnotationAssertion( "CHEBI:6837") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:70669") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-05-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-05-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-05-2") AnnotationAssertion( "DrugBank:DB00563") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1751") AnnotationAssertion( "KEGG:C01937") AnnotationAssertion( "KEGG:D00142") AnnotationAssertion( "LINCS:LSM-5690") AnnotationAssertion( "PDBeChem:MTX") AnnotationAssertion( "Patent:US2512572") AnnotationAssertion( "Wikipedia:Methotrexate") AnnotationAssertion(Annotation( "PDBeChem") "METHOTREXATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methotrexate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-10-methylfolic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-amino-N(10)-methylpteroylglutamic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Emtexate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ledertrexate") AnnotationAssertion(Annotation( "ChemIDplus") "MTX") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rheumatrex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Trexall") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methotrexate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methotrexatum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metotrexato") AnnotationAssertion( "CHEBI:44185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methotrexate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NAD zwitterion) AnnotationAssertion( "0") AnnotationAssertion( "C21H27N7O14P2") AnnotationAssertion( "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1") AnnotationAssertion( "BAWFJGJZGIEFAR-NNYOXOHSSA-N") AnnotationAssertion( "663.42538") AnnotationAssertion( "663.10912") AnnotationAssertion( "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:13393") AnnotationAssertion( "CHEBI:44214") AnnotationAssertion( "CHEBI:44281") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3584133") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-84-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4140") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:684343") AnnotationAssertion( "PDBeChem:NAD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19370397") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DPN") AnnotationAssertion(Annotation( "PDBeChem") "NICOTINAMIDE-ADENINE-DINUCLEOTIDE") AnnotationAssertion(Annotation( "ChemIDplus") "codehydrogenase I") AnnotationAssertion(Annotation( "ChemIDplus") "coenzyme I") AnnotationAssertion(Annotation( "ChemIDplus") "cozymase I") AnnotationAssertion(Annotation( "ChemIDplus") "diphosphopyridine nucleotide") AnnotationAssertion(Annotation( "ChemIDplus") "nadide") AnnotationAssertion( "CHEBI:44215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metyrapone) AnnotationAssertion( "An aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency.") AnnotationAssertion( "0") AnnotationAssertion( "C14H14N2O") AnnotationAssertion( "InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3") AnnotationAssertion( "FJLBFSROUSIWMA-UHFFFAOYSA-N") AnnotationAssertion( "226.27380") AnnotationAssertion( "226.11061") AnnotationAssertion( "CC(C)(C(=O)c1cccnc1)c1cccnc1") AnnotationAssertion( "CHEBI:44238") AnnotationAssertion( "CHEBI:6911") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:163023") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-36-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-36-4") AnnotationAssertion( "DrugBank:DB01011") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1791") AnnotationAssertion( "KEGG:C07205") AnnotationAssertion( "KEGG:D00410") AnnotationAssertion( "LINCS:LSM-3035") AnnotationAssertion( "PDBeChem:MYT") AnnotationAssertion( "Patent:US2966493") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:163023") AnnotationAssertion( "Wikipedia:Metyrapone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-1,2-dipyridin-3-ylpropan-1-one") AnnotationAssertion(Annotation( "PDBeChem") "METYRAPONE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metyrapone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Metopiron") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Metopirone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metirapona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metyrapone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metyrapone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metyraponum") AnnotationAssertion( "CHEBI:44241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metyrapone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrofurazone) AnnotationAssertion( "A semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6N4O4") AnnotationAssertion( "InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)") AnnotationAssertion( "IAIWVQXQOWNYOU-UHFFFAOYSA-N") AnnotationAssertion( "198.13620") AnnotationAssertion( "198.03890") AnnotationAssertion( "NC(=O)NN=Cc1ccc(o1)[N+]([O-])=O") AnnotationAssertion( "CHEBI:7592") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-87-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-87-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-87-0") AnnotationAssertion( "DrugBank:DB00336") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1950") AnnotationAssertion( "HMDB:HMDB0014480") AnnotationAssertion( "KEGG:C08042") AnnotationAssertion( "KEGG:D00862") AnnotationAssertion( "LINCS:LSM-3779") AnnotationAssertion( "PDBeChem:NFZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14703769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2137394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22355582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2292799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23957951") AnnotationAssertion( "Patent:US2416234") AnnotationAssertion( "Patent:US2927110") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:86403") AnnotationAssertion( "Wikipedia:Nitrofural") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-nitro-2-furfurylidenamino)urea") AnnotationAssertion(Annotation( "ChemIDplus") "1-(5-nitro-2-furfurylidene)semicarbazide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Nitro-2-furaldehyde semicarbazone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-nitrofuraldehyde semicarbazide") AnnotationAssertion(Annotation( "PDBeChem") "5-nitrofuran-2-carbaldehyde semicarbazone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-nitrofurfural semicarbazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alfucin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Amifur") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chemofuran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furacillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furacinetten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furacoccid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furaldon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furazol W") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furesol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mammex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mastofuran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Monafuracin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nifuzon") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitrofural") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitrofuralum") AnnotationAssertion( "CHEBI:44368") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrofurazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (duvoglustat) AnnotationAssertion( "An optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO4") AnnotationAssertion( "InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1") AnnotationAssertion( "LXBIFEVIBLOUGU-JGWLITMVSA-N") AnnotationAssertion( "163.17170") AnnotationAssertion( "163.08446") AnnotationAssertion( "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:132398") AnnotationAssertion( "CHEBI:132867") AnnotationAssertion( "CHEBI:76525") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19130-96-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:19130-96-2") AnnotationAssertion( "DrugBank:DB03206") AnnotationAssertion( "HMDB:HMDB0035359") AnnotationAssertion( "KEGG:C16843") AnnotationAssertion( "KEGG:D09605") AnnotationAssertion( "KNApSAcK:C00029420") AnnotationAssertion( "MetaCyc:1-DEOXYNOJIRIMYCIN") AnnotationAssertion( "PDBeChem:NOJ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23265519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23391926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23536174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23561072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23570294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23648852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23755289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23909841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24050301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26292150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26867190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26927057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27160849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27294120") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1524395") AnnotationAssertion( "Wikipedia:1-Deoxynojirimycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KNApSAcK") "(+)-1-Deoxynojirimycin") AnnotationAssertion(Annotation( "DrugBank") "1,5-deoxy-1,5-imino-D-mannitol") AnnotationAssertion(Annotation( "DrugBank") "1,5-dideoxy-1,5-imino-D-glucitol") AnnotationAssertion(Annotation( "PDBeChem") "1-DEOXYNOJIRIMYCIN") AnnotationAssertion(Annotation( "DrugBank") "1-Deoxymannojirimycin") AnnotationAssertion(Annotation( "KEGG_DRUG") "1-Deoxynojirimycin") AnnotationAssertion(Annotation( "DrugBank") "5-amino-1,5-dideoxy-D-glucopyranose") AnnotationAssertion(Annotation( "DrugBank") "BAY-H-5595") AnnotationAssertion(Annotation( "DrugBank") "D-1-deoxynojirimycin") AnnotationAssertion(Annotation( "DrugBank") "DNJ") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Moranolin") AnnotationAssertion(Annotation( "ChemIDplus") "Moranoline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "duvoglustat") AnnotationAssertion( "CHEBI:44369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "duvoglustat") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyurea) AnnotationAssertion( "A member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease.") AnnotationAssertion( "0") AnnotationAssertion( "CH4N2O2") AnnotationAssertion( "InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)") AnnotationAssertion( "VSNHCAURESNICA-UHFFFAOYSA-N") AnnotationAssertion( "76.05474") AnnotationAssertion( "76.02728") AnnotationAssertion( "NC(=O)NO") AnnotationAssertion( "CHEBI:44420") AnnotationAssertion( "CHEBI:5816") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1741548") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-07-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-07-1") AnnotationAssertion( "DrugBank:DB01005") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1399") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130423") AnnotationAssertion( "HMDB:HMDB0015140") AnnotationAssertion( "KEGG:C07044") AnnotationAssertion( "KEGG:D00341") AnnotationAssertion( "MetaCyc:HYDROXY-UREA") AnnotationAssertion( "PDBeChem:NHY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11285159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11298103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11364534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11365149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11391710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12107454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14988684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15772364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15994344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16356682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22983419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23318979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23643402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23696560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9271088") AnnotationAssertion( "Patent:US2705727") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1741548") AnnotationAssertion( "Wikipedia:Hydroxyurea") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxyurea") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxyurea") AnnotationAssertion(Annotation( "UniProt") "hydroxyurea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hydroxycarbamid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxycarbamide") AnnotationAssertion(Annotation( "ChEBI") "Hydroxyharnstoff") AnnotationAssertion(Annotation( "PDBeChem") "N-HYDROXYUREA") AnnotationAssertion(Annotation( "ChemIDplus") "N-carbamoylhydroxylamine") AnnotationAssertion(Annotation( "ChemIDplus") "carbamohydroxamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "carbamohydroximic acid") AnnotationAssertion(Annotation( "ChemIDplus") "carbamoyl oxime") AnnotationAssertion(Annotation( "ChemIDplus") "carbamyl hydroxamate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidroxicarbamida") AnnotationAssertion(Annotation( "ChemIDplus") "hydrea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxycarbamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroxycarbamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxycarbamidum") AnnotationAssertion(Annotation( "ChemIDplus") "oxyurea") AnnotationAssertion( "CHEBI:44423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyurea") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nimesulide) AnnotationAssertion( "An aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C13H12N2O5S") AnnotationAssertion( "InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3") AnnotationAssertion( "HYWYRSMBCFDLJT-UHFFFAOYSA-N") AnnotationAssertion( "308.31000") AnnotationAssertion( "308.04669") AnnotationAssertion( "CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O") AnnotationAssertion( "CHEBI:44440") AnnotationAssertion( "CHEBI:7574") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2421175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51803-78-2") AnnotationAssertion( "DrugBank:DB04743") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1935") AnnotationAssertion( "KEGG:D01049") AnnotationAssertion( "LINCS:LSM-3718") AnnotationAssertion( "PDBeChem:NIM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18426087") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2421175") AnnotationAssertion( "VSDB:1893") AnnotationAssertion( "Wikipedia:Nimesulide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Nimesulide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-nitro-2'-phenoxymethanesulfonanilide") AnnotationAssertion(Annotation( "PDBeChem") "4-NITRO-2-PHENOXYMETHANESULFONANILIDE") AnnotationAssertion( "CHEBI:44445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nimesulide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desflurane) AnnotationAssertion( "0") AnnotationAssertion( "C3H2F6O") AnnotationAssertion( "InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H") AnnotationAssertion( "DPYMFVXJLLWWEU-UHFFFAOYSA-N") AnnotationAssertion( "168.03780") AnnotationAssertion( "168.00098") AnnotationAssertion( "FC(F)OC(F)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7286887") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57041-67-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57041-67-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57041-67-5") AnnotationAssertion( "DrugBank:DB01189") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:811") AnnotationAssertion( "KEGG:C07519") AnnotationAssertion( "KEGG:D00546") AnnotationAssertion( "Wikipedia:Desflurane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Desflurane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane") AnnotationAssertion(Annotation( "ChemIDplus") "Suprane") AnnotationAssertion(Annotation( "IUPAC") "difluoromethyl 1,2,2,2-tetrafluoroethyl ether") AnnotationAssertion( "CHEBI:4445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desflurane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desmopressin) AnnotationAssertion( "A synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function.") AnnotationAssertion( "0") AnnotationAssertion( "C46H64N14O12S2") AnnotationAssertion( "InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1") AnnotationAssertion( "NFLWUMRGJYTJIN-PNIOQBSNSA-N") AnnotationAssertion( "1069.21700") AnnotationAssertion( "1068.42696") AnnotationAssertion( "NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4651966") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16679-58-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16679-58-6") AnnotationAssertion( "DrugBank:DB00035") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:817") AnnotationAssertion( "KEGG:C06944") AnnotationAssertion( "KEGG:D00291") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-D-arginylglycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(3-mercaptopropionic acid)-8-D-arginine-vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") "1-deamino-8-D-arginine vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") "1-desamino-8-D-arginine vasopressin") AnnotationAssertion(Annotation( "DrugBank") "DDAVP") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desmopresina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desmopressin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desmopressine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desmopressinum") AnnotationAssertion( "CHEBI:4450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desmopressin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desogestrel) AnnotationAssertion( "0") AnnotationAssertion( "C22H30O") AnnotationAssertion( "InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1") AnnotationAssertion( "RPLCPCMSCLEKRS-BPIQYHPVSA-N") AnnotationAssertion( "310.47300") AnnotationAssertion( "310.22967") AnnotationAssertion( "[H][C@]12CCCC=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5094648") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54024-22-5") AnnotationAssertion( "DrugBank:DB00304") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:818") AnnotationAssertion( "KEGG:C07629") AnnotationAssertion( "KEGG:D02367") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030104") AnnotationAssertion( "Patent:DE2361120") AnnotationAssertion( "Patent:US3927046") AnnotationAssertion( "Wikipedia:Desogestrel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cerazette") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "desogestrel") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "desogestrelum") AnnotationAssertion( "CHEBI:4453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desogestrel") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexchlorpheniramine) AnnotationAssertion( "0") AnnotationAssertion( "C16H19ClN2") AnnotationAssertion( "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1") AnnotationAssertion( "SOYKEARSMXGVTM-HNNXBMFYSA-N") AnnotationAssertion( "274.78800") AnnotationAssertion( "274.12368") AnnotationAssertion( "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6483076") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:87360") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25523-97-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25523-97-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:25523-97-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4411") AnnotationAssertion( "KEGG:C06946") AnnotationAssertion( "KEGG:D07803") AnnotationAssertion( "LINCS:LSM-5517") AnnotationAssertion( "Patent:US3061517") AnnotationAssertion( "Wikipedia:Dexchlorpheniramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dexchlorpheniramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-chlorpheniramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dapriton") AnnotationAssertion(Annotation( "ChemIDplus") "d-chlorpheniramine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dexchlorpheniramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexchlorpheniraminum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexclorfeniramina") AnnotationAssertion( "CHEBI:4464") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexchlorpheniramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexmedetomidine) AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2") AnnotationAssertion( "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1") AnnotationAssertion( "CUHVIMMYOGQXCV-NSHDSACASA-N") AnnotationAssertion( "200.27962") AnnotationAssertion( "200.13135") AnnotationAssertion( "C[C@H](c1c[nH]cn1)c1cccc(C)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5906875") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113775-47-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113775-47-6") AnnotationAssertion( "DrugBank:DB00633") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:835") AnnotationAssertion( "KEGG:C07450") AnnotationAssertion( "KEGG:D00514") AnnotationAssertion( "Patent:GB2206880") AnnotationAssertion( "Patent:US4910214") AnnotationAssertion( "Wikipedia:Dexmedetomidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dexmedetomidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole") AnnotationAssertion(Annotation( "IUPHAR") "MPV 1440") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexmedetomidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexmedetomidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexmedetomidinum") AnnotationAssertion( "CHEBI:4466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexmedetomidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-amphetamine) AnnotationAssertion( "A 1-phenylpropan-2-amine that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N") AnnotationAssertion( "InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1") AnnotationAssertion( "KWTSXDURSIMDCE-QMMMGPOBSA-N") AnnotationAssertion( "135.20626") AnnotationAssertion( "135.10480") AnnotationAssertion( "C[C@H](N)Cc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2205872") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-64-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-64-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-64-9") AnnotationAssertion( "DrugBank:DB01576") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:841") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1125854") AnnotationAssertion( "KEGG:C07884") AnnotationAssertion( "KEGG:D03740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22129527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22894820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23851485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23881044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23907377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24349338") AnnotationAssertion( "Wikipedia:Dextroamphetamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-phenylpropan-2-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-amphetamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(S)-amphetamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-alpha-methylphenethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-alpha-methylphenylethylamine") AnnotationAssertion(Annotation( "ChEBI") "(+)-amphetamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(+)-amphetamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-(+)-beta-phenylisopropylamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-phenyl-2-aminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-phenyl-2-propylamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-alpha-methylbenzeneethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "(alphaS)-alpha-methylbenzeneethanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dextroamphetamine") AnnotationAssertion(Annotation( "ChemIDplus") "d-amphetamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dexamphetamine") AnnotationAssertion( "CHEBI:4469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-amphetamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextromethorphan) AnnotationAssertion( "A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the sterocenters at positions 4a, 10 and 10a have S-configuration. It is a prodrug of dextrorphan and used as an antitussive drug for suppressing cough.") AnnotationAssertion( "0") AnnotationAssertion( "C18H25NO") AnnotationAssertion( "InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1") AnnotationAssertion( "MKXZASYAUGDDCJ-NJAFHUGGSA-N") AnnotationAssertion( "271.404") AnnotationAssertion( "271.19361") AnnotationAssertion( "C=1C=2C[C@H]3[C@@]4([C@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]") AnnotationAssertion( "CHEBI:92579") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-71-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-71-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:125-71-3") AnnotationAssertion( "DrugBank:DB00514") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:842") AnnotationAssertion( "HMDB:HMDB0001920") AnnotationAssertion( "KEGG:C06947") AnnotationAssertion( "KEGG:D03742") AnnotationAssertion( "LINCS:LSM-2726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10869398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12711372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15505150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17157116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17461892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17573115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18160193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18198471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2660263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31094746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7976530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8158182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9705419") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:88549") AnnotationAssertion( "Wikipedia:Dextromethorphan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4aS,10S,10aS)-6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3-methoxy-N-methylmorphinan") AnnotationAssertion(Annotation( "DrugCentral") "(+)-dextromethorphan") AnnotationAssertion(Annotation( "ChemIDplus") "(9alpha,13alpha,14alpha)-3-methoxy-17-methylmorphinan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-methoxy-17-methyl-9alpha,13alpha,14alpha-morphinan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Albutussin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Antussan") AnnotationAssertion(Annotation( "ChemIDplus") "BA 2666") AnnotationAssertion(Annotation( "ChEBI") "BA-2666") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Balminil DM") AnnotationAssertion(Annotation( "HMDB") Annotation( ) "Benylin DM") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Calmylin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "D-methorphan") AnnotationAssertion(Annotation( "ChemIDplus") "DXM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Delsym") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dextromorphan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Medicon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Romilar") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Tusilan") AnnotationAssertion(Annotation( "DrugCentral") "d-Methorphan") AnnotationAssertion(Annotation( "ChemIDplus") "destrometerfano") AnnotationAssertion(Annotation( "ChemIDplus") "dextromethorfan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextromethorphan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextromethorphane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextromethorphanum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextrometorfano") AnnotationAssertion( "CHEBI:4470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextromethorphan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dezocine) AnnotationAssertion( "(7S,8S)-7-Amino-8-methyl-5,6,7,8-tetrahydronaphthalen-2-ol in which the hydrogen at position 8 and one of the hydrogens at position 6 are substituted by each end of a tetramethylene bridge. A synthetic opioid analgesic, it has mixed opiod agonist and antagonist properties. Although it is used for pain management, it can produce opioid withdrawal syndrome in patients already dependent on other opioids, and its clinical application is limited by side effects such as dizziness.") AnnotationAssertion( "0") AnnotationAssertion( "C16H23NO") AnnotationAssertion( "InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1") AnnotationAssertion( "VTMVHDZWSFQSQP-VBNZEHGJSA-N") AnnotationAssertion( "245.35990") AnnotationAssertion( "245.17796") AnnotationAssertion( "[H][C@@]12CCCCC[C@@](C)([C@H]1N)c1cc(O)ccc1C2") AnnotationAssertion( "CHEBI:618361") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3033759") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53648-55-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53648-55-8") AnnotationAssertion( "DrugBank:DB01209") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:847") AnnotationAssertion( "KEGG:C08010") AnnotationAssertion( "KEGG:D00838") AnnotationAssertion( "Patent:DE2159324") AnnotationAssertion( "Wikipedia:Dezocine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R,11S,13S)-13-amino-5-methyl-5,6,7,8,9,10,11,12-octahydro-5,11-methanobenzocyclodecen-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dezocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-13beta-amino-5,6,7,8,9,10,11alpha,12-octahydro-5alpha-methyl-5,11-methanobenzocyclodecen-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dezocina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dezocine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dezocinum") AnnotationAssertion( "CHEBI:4474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dezocine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentan-1-ol) AnnotationAssertion( "A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia.") AnnotationAssertion( "0") AnnotationAssertion( "C5H12O") AnnotationAssertion( "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3") AnnotationAssertion( "AMQJEAYHLZJPGS-UHFFFAOYSA-N") AnnotationAssertion( "88.14818") AnnotationAssertion( "88.08882") AnnotationAssertion( "CCCCCO") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND608009856") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1730975") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71-41-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71-41-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25922") AnnotationAssertion( "HMDB:HMDB0013036") AnnotationAssertion( "KEGG:C16834") AnnotationAssertion( "KNApSAcK:C00035784") AnnotationAssertion( "MetaCyc:PENTANOL") AnnotationAssertion( "PDBeChem:PE9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16348804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21485271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26839590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28900255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30821470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32053870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34233208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36266858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8033286") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730975") AnnotationAssertion( "Wikipedia:1-Pentanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-pentanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-pentol") AnnotationAssertion(Annotation( "ChemIDplus") "1-pentyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "Amylalkohol") AnnotationAssertion(Annotation( "ChEBI") "Pentylalkohol") AnnotationAssertion(Annotation( "ChemIDplus") "alcool amylique") AnnotationAssertion(Annotation( "ChemIDplus") "amyl alcohol, normal") AnnotationAssertion(Annotation( "ChemIDplus") "amylol") AnnotationAssertion(Annotation( "ChemIDplus") "butylcarbinol") AnnotationAssertion(Annotation( "ChemIDplus") "n-Amylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-C5H11OH") AnnotationAssertion(Annotation( "ChemIDplus") "n-amyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-butylcarbinol") AnnotationAssertion(Annotation( "ChemIDplus") "n-pentan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "n-pentyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "pentanol-1") AnnotationAssertion(Annotation( "ChemIDplus") "pentyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "primary amyl alcohol") AnnotationAssertion( "CHEBI:44884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Diallyl sulfide) AnnotationAssertion( "0") AnnotationAssertion( "C6H10S") AnnotationAssertion( "InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2") AnnotationAssertion( "UBJVUCKUDDKUJF-UHFFFAOYSA-N") AnnotationAssertion( "114.210") AnnotationAssertion( "114.05032") AnnotationAssertion( "C=CCSCC=C") AnnotationAssertion( "BPDB:2054") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:592-88-1") AnnotationAssertion( "HMDB:HMDB0036491") AnnotationAssertion( "KEGG:C08370") AnnotationAssertion( "KNApSAcK:C00001244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") AnnotationAssertion(Annotation( "HMDB") "Diallyl sulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diallyl sulfide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "3,3'-Thiobis-1-propene, 9CI") AnnotationAssertion(Annotation( "HMDB") "3-(Allylsulfanyl)-1-propene") AnnotationAssertion(Annotation( "HMDB") "3-(prop-2-en-1-ylsulfanyl)prop-1-ene") AnnotationAssertion(Annotation( "HMDB") "4-Thia-1,6-heptadiene") AnnotationAssertion(Annotation( "HMDB") "Allyl monosulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Allyl sulfide") AnnotationAssertion(Annotation( "HMDB") "Allyl sulphide") AnnotationAssertion(Annotation( "HMDB") "Dially monosulfide") AnnotationAssertion(Annotation( "HMDB") "Diallyl monosulfide") AnnotationAssertion(Annotation( "HMDB") "Diallyl sulphide") AnnotationAssertion(Annotation( "HMDB") "Diallyl thioether") AnnotationAssertion(Annotation( "HMDB") "Diallylsulfide") AnnotationAssertion(Annotation( "HMDB") "FEMA 2042") AnnotationAssertion(Annotation( "HMDB") "Thioallyl ether") AnnotationAssertion( "CHEBI:4489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Diallyl sulfide") SubClassOf( ) # Class: (propofol) AnnotationAssertion( "A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18O") AnnotationAssertion( "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3") AnnotationAssertion( "OLBCVFGFOZPWHH-UHFFFAOYSA-N") AnnotationAssertion( "178.27072") AnnotationAssertion( "178.13577") AnnotationAssertion( "CC(C)c1cccc(C(C)C)c1O") AnnotationAssertion( "CHEBI:44914") AnnotationAssertion( "CHEBI:8495") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1866484") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2078-54-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2078-54-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2078-54-8") AnnotationAssertion( "DrugBank:DB00818") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2302") AnnotationAssertion( "KEGG:C07523") AnnotationAssertion( "KEGG:D00549") AnnotationAssertion( "LINCS:LSM-3847") AnnotationAssertion( "PDBeChem:PFL") AnnotationAssertion( "VSDB:1846") AnnotationAssertion( "Wikipedia:Propofol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-bis(propan-2-yl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propofol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2,6-BIS(1-METHYLETHYL)PHENOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-Diisopropylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-bis(1-methylethyl)phenol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Diprivan") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Disoprivan") AnnotationAssertion(Annotation( "ChemIDplus") "Disoprofol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Disoprofol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rapinovet") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "propofol") AnnotationAssertion(Annotation( "ChemIDplus") "propofolum") AnnotationAssertion( "CHEBI:44915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propofol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acepromazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2OS") AnnotationAssertion( "InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3") AnnotationAssertion( "NOSIYYJFMPDDSA-UHFFFAOYSA-N") AnnotationAssertion( "326.45686") AnnotationAssertion( "326.14528") AnnotationAssertion( "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O") AnnotationAssertion( "CHEBI:37967") AnnotationAssertion( "CHEBI:44928") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:40187") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-00-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:61-00-7") AnnotationAssertion( "DrugBank:DB01614") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:73") AnnotationAssertion( "HMDB:HMDB0015552") AnnotationAssertion( "KEGG:D07065") AnnotationAssertion( "LINCS:LSM-4609") AnnotationAssertion( "PDBeChem:PMZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23627379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23642485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24171559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24575797") AnnotationAssertion( "Patent:US4213981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:40187") AnnotationAssertion( "Wikipedia:Acepromazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acepromazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-dimethylaminopropyl)phenothiazine-3-ethylone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetazine") AnnotationAssertion(Annotation( "ChemIDplus") "acetopromazine") AnnotationAssertion(Annotation( "ChemIDplus") "acetylpromazine") AnnotationAssertion( "CHEBI:44932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acepromazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diazoxide) AnnotationAssertion( "A benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies.") AnnotationAssertion( "0") AnnotationAssertion( "C8H7ClN2O2S") AnnotationAssertion( "InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)") AnnotationAssertion( "GDLBFKVLRPITMI-UHFFFAOYSA-N") AnnotationAssertion( "230.67100") AnnotationAssertion( "229.99168") AnnotationAssertion( "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1") AnnotationAssertion( "CHEBI:6046") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:523907") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:364-98-7") AnnotationAssertion( "DrugBank:DB01119") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:854") AnnotationAssertion( "HMDB:HMDB0015251") AnnotationAssertion( "KEGG:C06949") AnnotationAssertion( "KEGG:D00294") AnnotationAssertion( "LINCS:LSM-3639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11014217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12039709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15319354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16740260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16777075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18191077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20828743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20950601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21538163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21693179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22047130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Patent:DE723278") AnnotationAssertion( "Patent:US2986573") AnnotationAssertion( "Patent:US3345365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:523907") AnnotationAssertion( "Wikipedia:Diazoxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diazoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Diazossido") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Eudemine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diazoxide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diazoxido") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diazoxidum") AnnotationAssertion( "CHEBI:4495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazoxide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphonic acid) AnnotationAssertion( "A phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids.") AnnotationAssertion( "0") AnnotationAssertion( "H3O3P") AnnotationAssertion( "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)") AnnotationAssertion( "ABLZXFCXXLZCGV-UHFFFAOYSA-N") AnnotationAssertion( "81.99580") AnnotationAssertion( "81.98198") AnnotationAssertion( "OP(O)=O") AnnotationAssertion( "CHEBI:26067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13598-36-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13598-36-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13598-36-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1619") AnnotationAssertion( "KEGG:C06701") AnnotationAssertion( "PDBeChem:PHS") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1209272") AnnotationAssertion( "Wikipedia:Phosphonic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen hydridotrioxophosphate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridodihydroxidooxidophosphorus") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydridotrioxophosphoric(2-) acid") AnnotationAssertion(Annotation( "ChEBI") "phosphonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(HO)2HPO") AnnotationAssertion(Annotation( "IUPAC") "H2PHO3") AnnotationAssertion(Annotation( "ChEBI") "H3PO3") AnnotationAssertion(Annotation( "IUPAC") "HPO(OH)2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphonate") AnnotationAssertion(Annotation( "ChEBI") "Phosphonsaeure") AnnotationAssertion(Annotation( "IUPAC") "[PHO(OH)2]") AnnotationAssertion( "CHEBI:44976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphite(3-)) AnnotationAssertion( "A trivalent inorganic anion obtained by removal of all three protons from phosphorous acid.") AnnotationAssertion( "-3") AnnotationAssertion( "O3P") AnnotationAssertion( "InChI=1S/O3P/c1-4(2)3/q-3") AnnotationAssertion( "AQSJGOWTSHOLKH-UHFFFAOYSA-N") AnnotationAssertion( "78.97196") AnnotationAssertion( "78.96015") AnnotationAssertion( "[O-]P([O-])[O-]") AnnotationAssertion( "CHEBI:29197") AnnotationAssertion( "CHEBI:45060") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:68617") AnnotationAssertion( "PDBeChem:PO3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxophosphate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxophosphate(III)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "PHOSPHITE ION") AnnotationAssertion(Annotation( "IUPAC") "PO3(3-)") AnnotationAssertion(Annotation( "ChEBI") "Phosphit") AnnotationAssertion(Annotation( "IUPAC") "[PO3](3-)") AnnotationAssertion(Annotation( "IUPAC") "phosphite") AnnotationAssertion( "CHEBI:45064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphite(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentamidine) AnnotationAssertion( "A diether consisting of pentane-1,5-diol in which both hydroxyl hydrogens have been replaced by 4-amidinophenyl groups. A trypanocidal drug that is used for treatment of cutaneous leishmaniasis and Chagas disease.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N4O2") AnnotationAssertion( "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)") AnnotationAssertion( "XDRYMKDFEDOLFX-UHFFFAOYSA-N") AnnotationAssertion( "340.420") AnnotationAssertion( "340.18993") AnnotationAssertion( "C(CCCOC1=CC=C(C=C1)C(N)=N)COC2=CC=C(C=C2)C(N)=N") AnnotationAssertion( "CHEBI:45077") AnnotationAssertion( "CHEBI:7976") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3159790") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-33-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-33-4") AnnotationAssertion( "DrugBank:DB00738") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2090") AnnotationAssertion( "HMDB:HMDB0014876") AnnotationAssertion( "KEGG:C07420") AnnotationAssertion( "KEGG:D08333") AnnotationAssertion( "LINCS:LSM-4540") AnnotationAssertion( "PDBeChem:PNT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10415905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10917591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11438428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11584934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14603035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15711592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18346045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18971316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19966562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20144237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20599360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22046004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22093811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22327112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26052915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26117647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26295040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26344166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26418240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26431253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26515653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26606757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26648589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26734860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26824946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26828608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26882015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26903605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26938448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27011917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27135970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27164533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27214074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27297108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27353022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27357655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27600039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27729250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28074607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28167598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28263303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7542607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7690919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8841838") AnnotationAssertion( "Patent:EP975608") AnnotationAssertion( "Patent:GB507565") AnnotationAssertion( "Patent:US2006235001") AnnotationAssertion( "Patent:US2008167296") AnnotationAssertion( "Patent:US2008214569") AnnotationAssertion( "Patent:US2394003") AnnotationAssertion( "Patent:US7115665") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3159790") AnnotationAssertion( "Wikipedia:Pentamidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentamidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,5-bis(4-amidinophenoxy)pentane") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(pentamethylenedioxy)dibenzamidine") AnnotationAssertion(Annotation( "DrugBank") "4,4'-Diamidinodiphenoxypentane") AnnotationAssertion(Annotation( "ChemIDplus") "p,p'-(pentamethylenedioxy)dibenzamidine") AnnotationAssertion(Annotation( "DrugCentral") "pentamidin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pentamidine") AnnotationAssertion( "CHEBI:45081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentamidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicloxacillin) AnnotationAssertion( "A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17Cl2N3O5S") AnnotationAssertion( "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1") AnnotationAssertion( "YFAGHNZHGGCZAX-JKIFEVAISA-N") AnnotationAssertion( "470.32600") AnnotationAssertion( "469.02660") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1233662") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3116-76-5") AnnotationAssertion( "DrugBank:DB00485") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:866") AnnotationAssertion( "KEGG:C06950") AnnotationAssertion( "KEGG:D02348") AnnotationAssertion( "LINCS:LSM-5234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26962156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28721014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29105855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29253094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29504695") AnnotationAssertion( "Patent:GB978299") AnnotationAssertion( "Patent:US3239507") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1233662") AnnotationAssertion( "Wikipedia:Dicloxacillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicloxacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "dicloxacilina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "dicloxacilline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "dicloxacillinum") AnnotationAssertion( "CHEBI:4511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicloxacillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicoumarol) AnnotationAssertion( "A hydroxycoumarin that is methane in which two hydrogens have each been substituted by a 4-hydroxycoumarin-3-yl group. Related to warfarin, it has been used as an anticoagulant.") AnnotationAssertion( "0") AnnotationAssertion( "C19H12O6") AnnotationAssertion( "InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2") AnnotationAssertion( "DOBMPNYZJYQDGZ-UHFFFAOYSA-N") AnnotationAssertion( "336.29500") AnnotationAssertion( "336.06339") AnnotationAssertion( "Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12") AnnotationAssertion( "CHEBI:469386") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:335444") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-76-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-76-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:66-76-2") AnnotationAssertion( "DrugBank:DB00266") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:867") AnnotationAssertion( "KEGG:C00796") AnnotationAssertion( "KEGG:D03798") AnnotationAssertion( "KNApSAcK:C00002467") AnnotationAssertion( "LINCS:LSM-5884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15639223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16700548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18347135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19583730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20480521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6033758") AnnotationAssertion( "Wikipedia:Dicumarol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-methanediylbis(4-hydroxy-2H-chromen-2-one)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicoumarol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-methylen-bis(4-hydroxy-cumarin)") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-methylene-bis(4-hydroxycoumarine)") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-methylenebis(4-hydroxy-1,2-benzopyrone)") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-methylenebis(4-hydroxy-2H-1-benzopyran-2-one)") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-methylenebis(4-hydroxycoumarin)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicumarol") AnnotationAssertion(Annotation( "ChemIDplus") "bis(4-hydroxycoumarin-3-yl)methane") AnnotationAssertion(Annotation( "ChemIDplus") "bis-3,3'-(4-hydroxycoumarinyl)methane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "di-(4-hydroxy-3-coumarinyl)methane") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dicoumarol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dicoumarol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dicoumarolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dicumarol") AnnotationAssertion( "CHEBI:4513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicoumarol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pivalic acid) AnnotationAssertion( "A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)") AnnotationAssertion( "IUGYQRQAERSCNH-UHFFFAOYSA-N") AnnotationAssertion( "102.13170") AnnotationAssertion( "102.06808") AnnotationAssertion( "CC(C)(C)C(O)=O") AnnotationAssertion( "CHEBI:35815") AnnotationAssertion( "CHEBI:45132") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969480") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-98-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-98-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82375") AnnotationAssertion( "HMDB:HMDB0041992") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01020073") AnnotationAssertion( "PDBeChem:PIV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16430936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17724113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21509470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22566287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22790609") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969480") AnnotationAssertion( "Wikipedia:Pivalic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethylpropanoic acid") AnnotationAssertion(Annotation( "PDBeChem") "PIVALIC ACID") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-dimethylpropionic acid") AnnotationAssertion(Annotation( "ChEBI") "Pivalinsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide 2,2-dimethylpropanoique") AnnotationAssertion(Annotation( "ChEBI") "acide pivalique") AnnotationAssertion(Annotation( "ChEBI") "acido pivalico") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha-dimethylpropionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dimethylpropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "neopentanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tert-pentanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "trimethylacetic acid") AnnotationAssertion( "CHEBI:45133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivalic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicyclomine) AnnotationAssertion( "The ester resulting from the formal condensation of 1-cyclohexylcyclohexanecarboxylic acid with 2-(diethylamino)ethanol. An anticholinergic, it is used as the hydrochloride to treat or prevent spasm in the muscles of the gastrointestinal tract, particularly that associated with irritable bowel syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C19H35NO2") AnnotationAssertion( "InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3") AnnotationAssertion( "CURUTKGFNZGFSE-UHFFFAOYSA-N") AnnotationAssertion( "309.48670") AnnotationAssertion( "309.26678") AnnotationAssertion( "CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1") AnnotationAssertion( "CHEBI:265774") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2282819") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-19-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-19-0") AnnotationAssertion( "DrugBank:DB00804") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:868") AnnotationAssertion( "KEGG:C06951") AnnotationAssertion( "KEGG:D07820") AnnotationAssertion( "LINCS:LSM-3534") AnnotationAssertion( "Patent:US2474796") AnnotationAssertion( "Wikipedia:Dicyclomine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate") AnnotationAssertion(Annotation( "ChEMBL") "DICYCLOMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicyclomine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate") AnnotationAssertion(Annotation( "ChEMBL") "Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dicycloverin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dicicloverina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dicycloverine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dicycloverinum") AnnotationAssertion( "CHEBI:4514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicyclomine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dienestrol) AnnotationAssertion( "An olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C18H18O2") AnnotationAssertion( "InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3") AnnotationAssertion( "NFDFQCUYFHCNBW-UHFFFAOYSA-N") AnnotationAssertion( "266.33432") AnnotationAssertion( "266.13068") AnnotationAssertion( "CC=C(c1ccc(O)cc1)C(=CC)c1ccc(O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-17-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-17-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-17-3") AnnotationAssertion( "DrugBank:DB00890") AnnotationAssertion( "KEGG:C08090") AnnotationAssertion( "KEGG:D00898") AnnotationAssertion( "LINCS:LSM-4142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18275104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25188907") AnnotationAssertion( "Patent:US2464203") AnnotationAssertion( "Patent:US2465505") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2053692") AnnotationAssertion( "Wikipedia:Dienestrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-hexa-2,4-diene-3,4-diyldiphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dienestrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,4'-Hydroxy-gamma,delta-diphenyl-beta,delta-hexadiene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dehydrostilbestrol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Di(p-oxyphenyl)-2,4-hexadiene") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dienestrol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p,p'-(Diethylideneethylene)diphenol") AnnotationAssertion( "CHEBI:4518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dienestrol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphosphate(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of both protons from diphosphoric acid.") AnnotationAssertion( "-2") AnnotationAssertion( "H2O7P2") AnnotationAssertion( "InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2") AnnotationAssertion( "XPPKVPWEQAFLFU-UHFFFAOYSA-L") AnnotationAssertion( "175.95920") AnnotationAssertion( "175.92867") AnnotationAssertion( "OP([O-])(=O)OP(O)([O-])=O") AnnotationAssertion( "CHEBI:33018") AnnotationAssertion( "CHEBI:45208") AnnotationAssertion( "DrugBank:DB02212") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:185085") AnnotationAssertion( "PDBeChem:POP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2P2O7(2-)") AnnotationAssertion(Annotation( "PDBeChem") "PYROPHOSPHATE 2-") AnnotationAssertion( "CHEBI:45212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphosphate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-pyridinemethanol) AnnotationAssertion( "A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3 .") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NO") AnnotationAssertion( "InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2") AnnotationAssertion( "MVQVNTPHUGQQHK-UHFFFAOYSA-N") AnnotationAssertion( "109.126") AnnotationAssertion( "109.05276") AnnotationAssertion( "C1=CC(=CN=C1)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:107851") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-55-0") AnnotationAssertion(Annotation( "DrugCentral") "CAS:100-55-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-55-0") AnnotationAssertion( "DrugBank:DB04145") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1921") AnnotationAssertion( "LINCS:LSM-37188") AnnotationAssertion( "PDBeChem:PYF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4883785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5796529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6346344") AnnotationAssertion( "Wikipedia:Nicotinyl_alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "3-pyridinemethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridin-3-ylmethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(hydroxymethyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "3-picolyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "3-pyridinylcarbinol") AnnotationAssertion(Annotation( "ChemIDplus") "3-pyridinylmethanol") AnnotationAssertion(Annotation( "PDBeChem") "3-pyridylcarbinol") AnnotationAssertion(Annotation( "ChemIDplus") "3-pyridylmethanol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-picolyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-pyridinecarbinol") AnnotationAssertion(Annotation( "DrugBank") "beta-pyridylcarbinol") AnnotationAssertion(Annotation( "DrugBank") "nicotinic alcohol") AnnotationAssertion(Annotation( "DrugCentral") "nicotinyl alcohol") AnnotationAssertion(Annotation( "ChEBI") "omega-hydroxy-3-picoline") AnnotationAssertion(Annotation( "UniProt") "pyridine 3-methanol") AnnotationAssertion(Annotation( "ChemIDplus") "pyridine-3-carbinol") AnnotationAssertion( "CHEBI:45213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-pyridinemethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (praziquantel) AnnotationAssertion( "CHEBI:8363") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:45267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "praziquantel") SubClassOf( ) SubClassOf( ) # Class: (diethylcarbamazine) AnnotationAssertion( "0") AnnotationAssertion( "C10H21N3O") AnnotationAssertion( "InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3") AnnotationAssertion( "RCKMWOKWVGPNJF-UHFFFAOYSA-N") AnnotationAssertion( "199.294") AnnotationAssertion( "199.16846") AnnotationAssertion( "CCN(CC)C(=O)N1CCN(C)CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-89-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:873") AnnotationAssertion( "HMDB:HMDB0014849") AnnotationAssertion( "KEGG:C07968") AnnotationAssertion( "KEGG:D07825") AnnotationAssertion( "LINCS:LSM-3009") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylcarbamazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N,N-Diethyl-4-methyl-1-piperazinecarboxamide") AnnotationAssertion(Annotation( "DrugCentral") "bitirazine") AnnotationAssertion(Annotation( "DrugCentral") "carbamazine") AnnotationAssertion(Annotation( "DrugCentral") "carbilazine") AnnotationAssertion(Annotation( "DrugCentral") "caricide") AnnotationAssertion(Annotation( "DrugCentral") "diethylcarbamazine citrate") AnnotationAssertion(Annotation( "DrugCentral") "ethodryl") AnnotationAssertion(Annotation( "DrugCentral") "notezine") AnnotationAssertion( "CHEBI:4527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylcarbamazine") SubClassOf( ) SubClassOf( ) # Class: (pyrazinecarboxamide) AnnotationAssertion( "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of pyrazinoic acid (pyrazine-2-carboxylic acid) with ammonia. A prodrug for pyrazinoic acid, pyrazinecarboxamide is used as part of multidrug regimens for the treatment of tuberculosis.") AnnotationAssertion( "0") AnnotationAssertion( "C5H5N3O") AnnotationAssertion( "InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)") AnnotationAssertion( "IPEHBUMCGVEMRF-UHFFFAOYSA-N") AnnotationAssertion( "123.11282") AnnotationAssertion( "123.04326") AnnotationAssertion( "NC(=O)c1cnccn1") AnnotationAssertion( "CHEBI:45281") AnnotationAssertion( "CHEBI:8656") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:112306") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-96-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98-96-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:98-96-4") AnnotationAssertion( "DrugBank:DB00339") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2328") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:279021") AnnotationAssertion( "HMDB:HMDB0014483") AnnotationAssertion( "KEGG:C01956") AnnotationAssertion( "KEGG:D00144") AnnotationAssertion( "LINCS:LSM-5425") AnnotationAssertion( "PDBeChem:PZA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14977529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18517115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18604033") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:112306") AnnotationAssertion( "Wikipedia:Pyrazinamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyrazine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-carbamylpyrazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-pyrazinecarboxamide") AnnotationAssertion(Annotation( "PDBeChem") "PYRAZINE-2-CARBOXAMIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrazinamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrazinoic acid amide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrazinamida") AnnotationAssertion(Annotation( "UniProt") "pyrazinamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrazinamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrazinamidum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pyrazine carboxamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "pyrazineamide") AnnotationAssertion( "CHEBI:45285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazinecarboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecane) AnnotationAssertion( "A straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper.") AnnotationAssertion( "0") AnnotationAssertion( "C16H34") AnnotationAssertion( "InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3") AnnotationAssertion( "DCAYPVUWAIABOU-UHFFFAOYSA-N") AnnotationAssertion( "226.442") AnnotationAssertion( "226.26605") AnnotationAssertion( "C(CCCCCCCCCC)CCCCC") AnnotationAssertion( "CHEBI:32910") AnnotationAssertion( "CHEBI:45292") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1736592") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:544-76-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:544-76-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:103739") AnnotationAssertion( "HMDB:HMDB0033792") AnnotationAssertion( "PDBeChem:R16") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19114507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:205235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24657864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24765642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2480087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27439360") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1736592") AnnotationAssertion( "Wikipedia:Hexadecane") AnnotationAssertion(Annotation( "PDBeChem") "HEXADECANE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecane") AnnotationAssertion(Annotation( "UniProt") "hexadecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]14-CH3") AnnotationAssertion(Annotation( "ChEBI") "Cetan") AnnotationAssertion(Annotation( "ChEBI") "Hexadekan") AnnotationAssertion(Annotation( "ChEBI") "Zetan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cetane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-cetane") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexadecane") AnnotationAssertion( "CHEBI:45296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethylpropion) AnnotationAssertion( "An aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity.") AnnotationAssertion( "0") AnnotationAssertion( "C13H19NO") AnnotationAssertion( "InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3") AnnotationAssertion( "XXEPPPIWZFICOJ-UHFFFAOYSA-N") AnnotationAssertion( "205.29610") AnnotationAssertion( "205.14666") AnnotationAssertion( "CCN(CC)C(C)C(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2804400") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-84-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-84-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-84-6") AnnotationAssertion( "DrugBank:DB00937") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:874") AnnotationAssertion( "HMDB:HMDB0015072") AnnotationAssertion( "KEGG:C06954") AnnotationAssertion( "KEGG:D07444") AnnotationAssertion( "LINCS:LSM-5038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18976683") AnnotationAssertion( "Patent:US3001910") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2804400") AnnotationAssertion( "Wikipedia:Diethylpropion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)-1-phenylpropan-1-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylpropion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-diethylpropion") AnnotationAssertion(Annotation( "ChemIDplus") "1-phenyl-2-diethylamino-1-propanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(diethylamino)-1-phenyl-1-propanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(diethylamino)propiophenone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amfepramone") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-benzoyltriethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-diethylaminopropiophenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfepramone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amfepramone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfepramonum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anfepramona") AnnotationAssertion( "CHEBI:4530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylpropion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ciclopirox) AnnotationAssertion( "A cyclic hydroxamic acid that is 1-hydroxypyridin-2(1H)-one in which the hydrogens at positions 4 and 6 are substituted by methyl and cyclohexyl groups, respectively. A broad spectrum antigfungal agent, it also exhibits antibacterial activity against many Gram-positive and Gram-negative bacteria, and has anti-inflammatory properties. It is used a a topical treatment of fungal skin and nail infections.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO2") AnnotationAssertion( "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3") AnnotationAssertion( "SCKYRAXSEDYPSA-UHFFFAOYSA-N") AnnotationAssertion( "207.26890") AnnotationAssertion( "207.12593") AnnotationAssertion( "Cc1cc(C2CCCCC2)n(O)c(=O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1533423") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29342-05-0") AnnotationAssertion( "DrugBank:DB01188") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:636") AnnotationAssertion( "KEGG:D03488") AnnotationAssertion( "LINCS:LSM-5307") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16854048") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17253868") AnnotationAssertion( "Patent:US3883545") AnnotationAssertion( "Wikipedia:Ciclopirox") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-cyclohexyl-1-hydroxy-4-methylpyridin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclopirox") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ciclopirox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclopiroxum") AnnotationAssertion( "CHEBI:453011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ciclopirox") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifapentine) AnnotationAssertion( "0") AnnotationAssertion( "C47H64N4O12") AnnotationAssertion( "InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1") AnnotationAssertion( "WDZCUPBHRAEYDL-GZAUEHORSA-N") AnnotationAssertion( "877.03082") AnnotationAssertion( "876.45207") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O") AnnotationAssertion( "CHEBI:45300") AnnotationAssertion( "CHEBI:8861") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61379-65-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61379-65-5") AnnotationAssertion( "DrugBank:DB01201") AnnotationAssertion( "KEGG:C08059") AnnotationAssertion( "KEGG:D00879") AnnotationAssertion( "Wikipedia:Rifapentine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifapentine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclopentylrifampicin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Priftin (TN)") AnnotationAssertion( "CHEBI:45304") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifapentine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diethylstilbestrol diphosphate) AnnotationAssertion( "0") AnnotationAssertion( "C18H22O8P2") AnnotationAssertion( "InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+") AnnotationAssertion( "NLORYLAYLIXTID-ISLYRVAYSA-N") AnnotationAssertion( "428.311") AnnotationAssertion( "428.07899") AnnotationAssertion( "CC\\C(c1ccc(OP(O)(O)=O)cc1)=C(\\CC)c1ccc(OP(O)(O)=O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:522-40-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3248") AnnotationAssertion( "KEGG:C08145") AnnotationAssertion( "KEGG:D00946") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylstilbestrol diphosphate") AnnotationAssertion(Annotation( "DrugCentral") "diethylstilbestrol diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylstilbestrol bisphosphate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fosfestrol") AnnotationAssertion(Annotation( "DrugCentral") "diethyldihydroxystilbene diphosphate") AnnotationAssertion(Annotation( "DrugCentral") "diethylstilbesterol bisphosphate") AnnotationAssertion(Annotation( "DrugCentral") "diethylstilbesterol diphosphate") AnnotationAssertion(Annotation( "DrugCentral") "diethylstilbestryl bisphosphate") AnnotationAssertion(Annotation( "DrugCentral") "diethylstilbestryl diphosphate") AnnotationAssertion(Annotation( "DrugCentral") "phosphestrol") AnnotationAssertion(Annotation( "DrugCentral") "stilbestrol diphosphate") AnnotationAssertion(Annotation( "DrugCentral") "stilphostrol") AnnotationAssertion( "CHEBI:4532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylstilbestrol diphosphate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenine arabinoside) AnnotationAssertion( "A purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13N5O4") AnnotationAssertion( "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1") AnnotationAssertion( "OIRDTQYFTABQOQ-UHTZMRCNSA-N") AnnotationAssertion( "267.24152") AnnotationAssertion( "267.09675") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:22250") AnnotationAssertion( "CHEBI:45323") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:624881") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5536-17-4") AnnotationAssertion( "DrugBank:DB00194") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2818") AnnotationAssertion( "HMDB:HMDB0014340") AnnotationAssertion( "LINCS:LSM-5800") AnnotationAssertion( "PDBeChem:RAB") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:624881") AnnotationAssertion( "Wikipedia:Vidarabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-(beta-D-arabinofuranosyl)-9H-adenine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9H-adenin-9-yl beta-D-arabinofuranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-D-Arabinofuranosyladenine") AnnotationAssertion(Annotation( "IUPAC") "9-beta-D-arabinofuranosyl-9H-purin-6-amine") AnnotationAssertion(Annotation( "ChemIDplus") "Spongoadenosine") AnnotationAssertion(Annotation( "ChemIDplus") "Vidarabine") AnnotationAssertion( "CHEBI:45327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenine arabinoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (difenoxin) AnnotationAssertion( "A piperidinemonocarboxylic acid that is 4-phenylpiperidine-4-carboxylic acid in which the hydrogen attached to the nitrogen atom is substituted by a 3-cyano-3,3-diphenylpropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C28H28N2O2") AnnotationAssertion( "InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)") AnnotationAssertion( "UFIVBRCCIRTJTN-UHFFFAOYSA-N") AnnotationAssertion( "424.53410") AnnotationAssertion( "424.21508") AnnotationAssertion( "OC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6827931") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28782-42-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28782-42-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:28782-42-5") AnnotationAssertion( "DrugBank:DB01501") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:878") AnnotationAssertion( "KEGG:C07871") AnnotationAssertion( "KEGG:D03809") AnnotationAssertion( "Patent:DE1953342") AnnotationAssertion( "Patent:US3646207") AnnotationAssertion( "Wikipedia:Difenoxin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Difenoxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenoxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenoxina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenoxinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "diphenoxilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "diphenoxylic acid") AnnotationAssertion( "CHEBI:4534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "difenoxin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifabutin) AnnotationAssertion( "0") AnnotationAssertion( "C46H62N4O11") AnnotationAssertion( "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1") AnnotationAssertion( "ATEBXHFBFRCZMA-VXTBVIBXSA-N") AnnotationAssertion( "847.00484") AnnotationAssertion( "846.44151") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC5(CCN(CC5)CC(C)C)N=C1c4c3C2=O") AnnotationAssertion( "CHEBI:45364") AnnotationAssertion( "CHEBI:8857") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72559-06-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72559-06-9") AnnotationAssertion( "DrugBank:DB00615") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2376") AnnotationAssertion( "KEGG:C07235") AnnotationAssertion( "KEGG:D00424") AnnotationAssertion( "KNApSAcK:C00027872") AnnotationAssertion( "Wikipedia:Rifabutin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rifabutin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Rifabutin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV") AnnotationAssertion(Annotation( "ChemIDplus") "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S") AnnotationAssertion(Annotation( "ChemIDplus") "4-N-isobutylspiropiperidylrifamycin S") AnnotationAssertion(Annotation( "KEGG_DRUG") "Mycobutin (TN)") AnnotationAssertion( "CHEBI:45367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifabutin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfanilamide) AnnotationAssertion( "A sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8N2O2S") AnnotationAssertion( "InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)") AnnotationAssertion( "FDDDEECHVMSUSB-UHFFFAOYSA-N") AnnotationAssertion( "172.20600") AnnotationAssertion( "172.03065") AnnotationAssertion( "Nc1ccc(cc1)S(N)(=O)=O") AnnotationAssertion( "CHEBI:45370") AnnotationAssertion( "CHEBI:9333") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:511852") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-74-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-74-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-74-1") AnnotationAssertion( "DrugBank:DB00259") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2521") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83068") AnnotationAssertion( "HMDB:HMDB0014404") AnnotationAssertion( "KEGG:C07458") AnnotationAssertion( "KEGG:D08543") AnnotationAssertion( "LINCS:LSM-6524") AnnotationAssertion( "PDBeChem:SAN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22342371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22974493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23061287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23065453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23122138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23294218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23476893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23561569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2420897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9639594") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:511852") AnnotationAssertion( "VSDB:1924") AnnotationAssertion( "Wikipedia:Sulfanilamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobenzenesulfonamide") AnnotationAssertion(Annotation( "PDBeChem") "SULFANILAMIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfanilamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-aminobenzene sulfonic acid amide") AnnotationAssertion(Annotation( "IUPAC") "4-azanylbenzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prontosil album") AnnotationAssertion(Annotation( "ChEBI") "SA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Streptocide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminobenzenesulfamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminobenzenesulfonamide") AnnotationAssertion(Annotation( "ChEBI") "para-aminobenzenesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulfamine") AnnotationAssertion(Annotation( "ChEBI") "sulphanilamide") AnnotationAssertion( "CHEBI:45373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfanilamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylcarbamic acid) AnnotationAssertion( "An amino acid consisting of carbamic acid having an N-methyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)") AnnotationAssertion( "UFEJKYYYVXYMMS-UHFFFAOYSA-N") AnnotationAssertion( "75.067") AnnotationAssertion( "75.03203") AnnotationAssertion( "CNC(O)=O") AnnotationAssertion( "CHEBI:38464") AnnotationAssertion( "CHEBI:45374") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1738994") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6414-57-9") AnnotationAssertion( "PDBeChem:RGI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13663920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18491873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21311787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21687849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22382393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28083911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33146910") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1738994") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylcarbamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Methylcarbamidsaeure") AnnotationAssertion(Annotation( "ChEBI") "N-methylcarbamic acid") AnnotationAssertion( "CHEBI:45379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylcarbamic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ritonavir) AnnotationAssertion( "An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.") AnnotationAssertion( "0") AnnotationAssertion( "C37H48N6O5S2") AnnotationAssertion( "InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1") AnnotationAssertion( "NCDNCNXCDXHOMX-XGKFQTDJSA-N") AnnotationAssertion( "720.94400") AnnotationAssertion( "720.31276") AnnotationAssertion( "CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1") AnnotationAssertion( "CHEBI:8873") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:155213-67-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:155213-67-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2391") AnnotationAssertion( "HMDB:HMDB0014646") AnnotationAssertion( "KEGG:C07240") AnnotationAssertion( "KEGG:D00427") AnnotationAssertion( "LINCS:LSM-5623") AnnotationAssertion( "PDBeChem:RIT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11363517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11996889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24202050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8568292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9140265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9278209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9585800") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:768009") AnnotationAssertion( "Wikipedia:Ritonavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-N(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ritonavir") AnnotationAssertion( "CHEBI:45409") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ritonavir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propionamide) AnnotationAssertion( "A monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO") AnnotationAssertion( "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)") AnnotationAssertion( "QLNJFJADRCOGBJ-UHFFFAOYSA-N") AnnotationAssertion( "73.09382") AnnotationAssertion( "73.05276") AnnotationAssertion( "CCC(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969258") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-05-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-05-0") AnnotationAssertion( "MetaCyc:PROPIONAMIDE") AnnotationAssertion( "PDBeChem:ROP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24723348") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:969258") AnnotationAssertion( "Wikipedia:Propionamide") AnnotationAssertion(Annotation( "PDBeChem") "PROPIONAMIDE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Propanimidic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Propionic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "Propionic amide") AnnotationAssertion(Annotation( "ChemIDplus") "Propionimidic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Propylamide") AnnotationAssertion(Annotation( "ChEBI") "n-propionic amide") AnnotationAssertion(Annotation( "UniProt") "propanamide") AnnotationAssertion(Annotation( "ChEBI") "propionic amide") AnnotationAssertion( "CHEBI:45422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propionamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (digoxin) AnnotationAssertion( "A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small.") AnnotationAssertion( "0") AnnotationAssertion( "C41H64O14") AnnotationAssertion( "InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1") AnnotationAssertion( "LTMHDMANZUZIPE-PUGKRICDSA-N") AnnotationAssertion( "780.93850") AnnotationAssertion( "780.42961") AnnotationAssertion( "[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1") AnnotationAssertion( "CHEBI:41856") AnnotationAssertion( "CHEBI:569365") AnnotationAssertion( "CHEBI:616935") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:77011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20830-75-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:20830-75-5") AnnotationAssertion( "DrugBank:DB00390") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:882") AnnotationAssertion( "KEGG:C06956") AnnotationAssertion( "KEGG:D00298") AnnotationAssertion( "KNApSAcK:C00003618") AnnotationAssertion( "PDB:1IGJ") AnnotationAssertion( "PDBeChem:DGX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16970134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7739045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8234291") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:77011") AnnotationAssertion( "Wikipedia:Digoxin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "12beta-hydroxydigitoxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "digoxin") AnnotationAssertion( "CHEBI:4551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "digoxin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-2-methylbutyric acid) AnnotationAssertion( "The (R)-enantiomer of 2-methylbutanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1") AnnotationAssertion( "WLAMNBDJUVNPJU-SCSAIBSYSA-N") AnnotationAssertion( "102.13170") AnnotationAssertion( "102.06808") AnnotationAssertion( "CC[C@@H](C)C(O)=O") AnnotationAssertion( "CHEBI:38654") AnnotationAssertion( "CHEBI:45523") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720484") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1041646") AnnotationAssertion( "PDBeChem:SMB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2026560") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-methylbutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-methylbutyric acid") AnnotationAssertion(Annotation( "PDBeChem") "2-METHYLBUTANOIC ACID") AnnotationAssertion( "CHEBI:45525") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-2-methylbutyric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sec-butyl group) AnnotationAssertion( "0") AnnotationAssertion( "C4H9") AnnotationAssertion( "57.11426") AnnotationAssertion( "57.07043") AnnotationAssertion( "CC(*)CC") AnnotationAssertion( "CHEBI:30352") AnnotationAssertion( "CHEBI:45554") AnnotationAssertion( "PDBeChem:NBU") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methylpropyl") AnnotationAssertion(Annotation( "PDBeChem") "SEC-BUTYL GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butan-2-ido") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butan-2-yl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sec-butyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "-CH(CH3)-CH2-CH3") AnnotationAssertion(Annotation( "IUPAC") "CH3-CH2-CH(CH3)-") AnnotationAssertion(Annotation( "ChEBI") "but-2-yl") AnnotationAssertion(Annotation( "ChEBI") "isoleucine side-chain") AnnotationAssertion(Annotation( "ChEBI") "s-butyl") AnnotationAssertion( "CHEBI:45557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sec-butyl group") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heptanoic acid) AnnotationAssertion( "A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14O2") AnnotationAssertion( "InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)") AnnotationAssertion( "MNWFXJYAOYHMED-UHFFFAOYSA-N") AnnotationAssertion( "130.18486") AnnotationAssertion( "130.09938") AnnotationAssertion( "CCCCCCC(O)=O") AnnotationAssertion( "CHEBI:24519") AnnotationAssertion( "CHEBI:45568") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1744723") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-14-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-14-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-14-8") AnnotationAssertion( "DrugBank:DB02938") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142428") AnnotationAssertion( "HMDB:HMDB0000666") AnnotationAssertion( "KEGG:C17714") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01010007") AnnotationAssertion( "MetaCyc:CPD-7619") AnnotationAssertion( "PDBeChem:SHV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23999410") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1744723") AnnotationAssertion( "Wikipedia:Heptanoic_acid") AnnotationAssertion(Annotation( "PDBeChem") "HEPTANOIC ACID") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]5-COOH") AnnotationAssertion(Annotation( "ChEBI") "Heptansaeure") AnnotationAssertion(Annotation( "ChemIDplus") "Oenanthsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "enanthic acid") AnnotationAssertion(Annotation( "ChemIDplus") "enanthylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "heptoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "heptylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-heptanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-heptoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "n-heptylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "oenanthic acid") AnnotationAssertion(Annotation( "ChemIDplus") "oenanthylic acid") AnnotationAssertion( "CHEBI:45571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heptanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecyl hydrogen sulfate) AnnotationAssertion( "0") AnnotationAssertion( "C12H26O4S") AnnotationAssertion( "InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)") AnnotationAssertion( "MOTZDAYCYVMXPC-UHFFFAOYSA-N") AnnotationAssertion( "266.39844") AnnotationAssertion( "266.15518") AnnotationAssertion( "CCCCCCCCCCCCOS(O)(=O)=O") AnnotationAssertion( "CHEBI:32953") AnnotationAssertion( "CHEBI:45595") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1710530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:151-41-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:220505") AnnotationAssertion( "PDBeChem:SDS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dodecyl hydrogen sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "DODECYL SULFATE") AnnotationAssertion(Annotation( "ChemIDplus") "lauryl sulfuric acid") AnnotationAssertion(Annotation( "ChemIDplus") "monododecyl hydrogen sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "sulfuric acid, monododecyl ester") AnnotationAssertion( "CHEBI:45599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecyl hydrogen sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroergotamine) AnnotationAssertion( "Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension.") AnnotationAssertion( "0") AnnotationAssertion( "C33H37N5O5") AnnotationAssertion( "InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1") AnnotationAssertion( "LUZRJRNZXALNLM-JGRZULCMSA-N") AnnotationAssertion( "583.67740") AnnotationAssertion( "583.27947") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O") AnnotationAssertion( "CHEBI:4826") AnnotationAssertion( "CHEBI:658566") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78887") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:511-12-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:511-12-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:511-12-6") AnnotationAssertion( "DrugBank:DB00320") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:888") AnnotationAssertion( "KEGG:C07798") AnnotationAssertion( "KEGG:D07837") AnnotationAssertion( "KNApSAcK:C00001724") AnnotationAssertion( "LINCS:LSM-3619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10954953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20132337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8145914") AnnotationAssertion( "Wikipedia:Dihydroergotamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydroergotamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-dihydroergotamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dihidroergotamina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dihydroergotamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dihydroergotaminum") AnnotationAssertion( "CHEBI:4562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroergotamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ADP(3-)) AnnotationAssertion( "A nucleoside 5'-diphosphate(3-) arising from deprotonation of all three diphosphate OH groups of adenosine 5'-diphosphate (ADP); major species present at pH 7.3.") AnnotationAssertion( "-3") AnnotationAssertion( "C10H12N5O10P2") AnnotationAssertion( "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "XTWYTFMLZFPYCI-KQYNXXCUSA-K") AnnotationAssertion( "424.17730") AnnotationAssertion( "424.00759") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3783669") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:341336") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-diphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5'-O-[(phosphonatooxy)phosphinato]adenosine") AnnotationAssertion(Annotation( "UniProt") "ADP") AnnotationAssertion(Annotation( "ChEBI") "ADP trianion") AnnotationAssertion( "CHEBI:456216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ADP(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-oxopentanoic acid) AnnotationAssertion( "An oxopentanoic acid with the oxo group in the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O3") AnnotationAssertion( "InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)") AnnotationAssertion( "JOOXCMJARBKPKM-UHFFFAOYSA-N") AnnotationAssertion( "116.11522") AnnotationAssertion( "116.04734") AnnotationAssertion( "CC(=O)CCC(O)=O") AnnotationAssertion( "CHEBI:39149") AnnotationAssertion( "CHEBI:45628") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506796") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123-76-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:123-76-2") AnnotationAssertion( "DrugBank:DB02239") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164703") AnnotationAssertion( "HMDB:HMDB0000720") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01060006") AnnotationAssertion( "PDBeChem:SHF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13215009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16662002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19246769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23627123") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506796") AnnotationAssertion( "Wikipedia:Levulinic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-oxopentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-acetylpropionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-ketobutane-1-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-ketovaleric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-oxovaleric acid") AnnotationAssertion(Annotation( "PDBeChem") "LAEVULINIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "LEVA") AnnotationAssertion(Annotation( "ChEBI") "Laevulinsaeure") AnnotationAssertion(Annotation( "ChEBI") "Levulinsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-acetylpropionic acid") AnnotationAssertion(Annotation( "ChEBI") "gamma-ketovaleric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-ketovaleric acid") AnnotationAssertion(Annotation( "ChEBI") "levulic acid") AnnotationAssertion(Annotation( "ChemIDplus") "levulinic acid") AnnotationAssertion( "CHEBI:45630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-oxopentanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succinylcholine) AnnotationAssertion( "A quaternary ammonium ion that is the bis-choline ester of succinic acid.") AnnotationAssertion( "+2") AnnotationAssertion( "C14H30N2O4") AnnotationAssertion( "InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2") AnnotationAssertion( "AXOIZCJOOAYSMI-UHFFFAOYSA-N") AnnotationAssertion( "290.39908") AnnotationAssertion( "290.21946") AnnotationAssertion( "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C") AnnotationAssertion( "CHEBI:133060") AnnotationAssertion( "CHEBI:45650") AnnotationAssertion( "CHEBI:9311") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1805311") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:306-40-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:306-40-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:306-40-1") AnnotationAssertion( "DrugBank:DB00202") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2489") AnnotationAssertion( "HMDB:HMDB0014347") AnnotationAssertion( "KEGG:C07546") AnnotationAssertion( "PDBeChem:SCK") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11123992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13063382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23223104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23838346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24018151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "ChEMBL") "PMID:4032432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7526642") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9435889") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1805311") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Succinylcholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)") AnnotationAssertion(Annotation( "ChemIDplus") "Dicholine succinate") AnnotationAssertion(Annotation( "ChemIDplus") "Succinocholine") AnnotationAssertion(Annotation( "ChemIDplus") "Succinoylcholine") AnnotationAssertion(Annotation( "ChEBI") "Succinylbischoline") AnnotationAssertion(Annotation( "ChEBI") "Succinyldicholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Suxamethonium") AnnotationAssertion(Annotation( "ChemIDplus") "suxamethonium") AnnotationAssertion( "CHEBI:45652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succinylcholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogensulfate) AnnotationAssertion( "-1") AnnotationAssertion( "HO4S") AnnotationAssertion( "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1") AnnotationAssertion( "QAOWNCQODCNURD-UHFFFAOYSA-M") AnnotationAssertion( "97.07154") AnnotationAssertion( "96.96010") AnnotationAssertion( "[H]OS([O-])(=O)=O") AnnotationAssertion( "CHEBI:29199") AnnotationAssertion( "CHEBI:45693") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2121") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(tetraoxidosulfate)(1-)") AnnotationAssertion(Annotation( "IUPAC") "hydrogensulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogensulfate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentetraoxosulfate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogentetraoxosulfate(VI)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidotrioxidosulfate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HSO4(-)") AnnotationAssertion(Annotation( "PDBeChem") "HYDROGEN SULFATE") AnnotationAssertion(Annotation( "IUPAC") "[SO3(OH)](-)") AnnotationAssertion( "CHEBI:45696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogensulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vorinostat) AnnotationAssertion( "A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL).") AnnotationAssertion( "0") AnnotationAssertion( "C14H20N2O3") AnnotationAssertion( "InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)") AnnotationAssertion( "WAEXFXRVDQXREF-UHFFFAOYSA-N") AnnotationAssertion( "264.32020") AnnotationAssertion( "264.14739") AnnotationAssertion( "ONC(=O)CCCCCCC(=O)Nc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149647-78-9") AnnotationAssertion( "DrugBank:DB02546") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4124") AnnotationAssertion( "HMDB:HMDB0015568") AnnotationAssertion( "KEGG:D06320") AnnotationAssertion( "LINCS:LSM-3828") AnnotationAssertion( "PDBeChem:SHH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21657958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22887890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23320102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23348693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23708756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23758082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23820962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23864881") AnnotationAssertion( "Patent:CN102641261") AnnotationAssertion( "Patent:KR20110045493") AnnotationAssertion( "Patent:NZ592686") AnnotationAssertion( "Patent:US2011039937") AnnotationAssertion( "Patent:WO2008106524") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7213017") AnnotationAssertion( "Wikipedia:Vorinostat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxy-N'-phenyloctanediamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "SAHA") AnnotationAssertion(Annotation( "HMDB") "SHH") AnnotationAssertion(Annotation( "HMDB") "Suberanilohydroxamic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zolinza") AnnotationAssertion(Annotation( "ChEBI") "octanedioic acid hydroxyamide phenylamide") AnnotationAssertion(Annotation( "ChEBI") "suberoylanilide hydroxamic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vorinostat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vorinostat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vorinostatum") AnnotationAssertion( "CHEBI:45716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vorinostat") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (troleandomycin) AnnotationAssertion( "A semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug.") AnnotationAssertion( "0") AnnotationAssertion( "C41H67NO15") AnnotationAssertion( "InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1") AnnotationAssertion( "LQCLVBQBTUVCEQ-QTFUVMRISA-N") AnnotationAssertion( "813.96840") AnnotationAssertion( "813.45107") AnnotationAssertion( "CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O") AnnotationAssertion( "CHEBI:32267") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2751-09-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2751-09-9") AnnotationAssertion( "DrugBank:DB01361") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2769") AnnotationAssertion( "HMDB:HMDB0015448") AnnotationAssertion( "KEGG:C12753") AnnotationAssertion( "KEGG:D01322") AnnotationAssertion( "LINCS:LSM-5510") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000042") AnnotationAssertion( "PDBeChem:TAO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24335510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24479850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24889073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24985121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25392348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25870103") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:77547") AnnotationAssertion( "Wikipedia:Troleandomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Oleandocetine") AnnotationAssertion(Annotation( "HMDB") "Oleandomycin triacetate") AnnotationAssertion(Annotation( "HMDB") "Oleandomycin triacetyl ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triacetyloleandomycin") AnnotationAssertion(Annotation( "ChemIDplus") "Triacetyloleandomycinum") AnnotationAssertion(Annotation( "ChemIDplus") "Tribiocillina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Triocetin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "troleandomicina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "troleandomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "troleandomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "troleandomycinum") AnnotationAssertion( "CHEBI:45735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "troleandomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imatinib) AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours.") AnnotationAssertion( "0") AnnotationAssertion( "C29H31N7O") AnnotationAssertion( "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)") AnnotationAssertion( "KTUFNOKKBVMGRW-UHFFFAOYSA-N") AnnotationAssertion( "493.60270") AnnotationAssertion( "493.25901") AnnotationAssertion( "CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1") AnnotationAssertion( "CHEBI:305376") AnnotationAssertion( "CHEBI:38918") AnnotationAssertion( "CHEBI:45781") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7671333") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:152459-95-5") AnnotationAssertion( "DrugBank:DB00619") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1423") AnnotationAssertion( "HMDB:HMDB0014757") AnnotationAssertion( "KEGG:D08066") AnnotationAssertion( "LINCS:LSM-1023") AnnotationAssertion( "PDBeChem:STI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14660054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14715630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15073101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15170967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15722647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15794712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15966213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16122278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16826359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16983347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17410337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17457302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17717205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18193246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18216472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18337118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18344535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18376233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18407734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18420270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18423008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18548219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18623899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18780518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18809244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19020005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19052981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19077095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19097599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19182535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19242505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19415889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19527930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19591692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19693287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19749465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19810774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19853594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19920908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22891806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23075630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23313020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23394269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23480638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23503753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23536338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23580311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23587588") AnnotationAssertion( "Patent:EP564409") AnnotationAssertion( "Patent:US5521184") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7671333") AnnotationAssertion( "Wikipedia:Imatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE") AnnotationAssertion(Annotation( "ChemIDplus") "STI 571") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imatinib") AnnotationAssertion( "CHEBI:45783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paclitaxel) AnnotationAssertion( "A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark.") AnnotationAssertion( "0") AnnotationAssertion( "C47H51NO14") AnnotationAssertion( "InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1") AnnotationAssertion( "RCINICONZNJXQF-MZXODVADSA-N") AnnotationAssertion( "853.90618") AnnotationAssertion( "853.33096") AnnotationAssertion( "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C") AnnotationAssertion( "CHEBI:45862") AnnotationAssertion( "CHEBI:7887") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33069-62-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33069-62-4") AnnotationAssertion( "DrugBank:DB01229") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2044") AnnotationAssertion( "KEGG:C07394") AnnotationAssertion( "KEGG:D00491") AnnotationAssertion( "KNApSAcK:C00002365") AnnotationAssertion( "PDBeChem:TA1") AnnotationAssertion( "Wikipedia:Paclitaxel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paclitaxel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester") AnnotationAssertion(Annotation( "ChemIDplus") "5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine") AnnotationAssertion(Annotation( "PDBeChem") "TAXOL") AnnotationAssertion(Annotation( "ChemIDplus") "Taxol A") AnnotationAssertion(Annotation( "UniProt") "taxol") AnnotationAssertion( "CHEBI:45863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paclitaxel") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trifluoroacetic acid) AnnotationAssertion( "A monocarboxylic acid that is the trifluoro derivative of acetic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C2HF3O2") AnnotationAssertion( "InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)") AnnotationAssertion( "DTQVDTLACAAQTR-UHFFFAOYSA-N") AnnotationAssertion( "114.02335") AnnotationAssertion( "113.99286") AnnotationAssertion( "OC(=O)C(F)(F)F") AnnotationAssertion( "CHEBI:27111") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:742035") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-05-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-05-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2729") AnnotationAssertion( "HMDB:HMDB0014118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11498800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7696372") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:742035") AnnotationAssertion( "Wikipedia:Trifluoroacetic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trifluoroacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CF3COOH") AnnotationAssertion(Annotation( "ChEBI") "TFA") AnnotationAssertion(Annotation( "ChEBI") "Trifluoressigsaeure") AnnotationAssertion(Annotation( "ChEBI") "acide trifluoroacetique") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "perfluoroacetic acid") AnnotationAssertion( "CHEBI:45892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluoroacetic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tert-butanol) AnnotationAssertion( "A tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O") AnnotationAssertion( "InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3") AnnotationAssertion( "DKGAVHZHDRPRBM-UHFFFAOYSA-N") AnnotationAssertion( "74.12160") AnnotationAssertion( "74.07316") AnnotationAssertion( "CC(C)(C)O") AnnotationAssertion( "CHEBI:26877") AnnotationAssertion( "CHEBI:45893") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906698") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-65-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-65-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1833") AnnotationAssertion( "HMDB:HMDB0031456") AnnotationAssertion( "PDBeChem:TBU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11409007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11452135") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906698") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0516") AnnotationAssertion( "Wikipedia:Tert-Butyl_alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropan-2-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tert-butanol") AnnotationAssertion(Annotation( "UniProt") "tert-butanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(CH3)3C-OH") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1-dimethylethanol") AnnotationAssertion(Annotation( "PDBeChem") "TERTIARY-BUTYL ALCOHOL") AnnotationAssertion(Annotation( "ChEBI") "t-Butylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "t-butanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "t-butyl alchohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tert-butyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trimethylcarbinol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trimethylmethanol") AnnotationAssertion( "CHEBI:45895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tert-butanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (suramin) AnnotationAssertion( "A member of the class of phenylureas that is urea in which each of the amino groups has been substituted by a 3-({2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl}carbamoyl)phenyl group. An activator of both the rabbit skeletal muscle RyR1 and sheep cardiac RyR2 isoform ryanodine receptor channels, it has been used for the treatment of human African trypanosomiasis for over 100 years.") AnnotationAssertion( "0") AnnotationAssertion( "C51H40N6O23S6") AnnotationAssertion( "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)") AnnotationAssertion( "FIAFUQMPZJWCLV-UHFFFAOYSA-N") AnnotationAssertion( "1297.260") AnnotationAssertion( "1296.04691") AnnotationAssertion( "C12=C(C=C(C=C1C(=CC=C2NC(C3=CC=C(C(NC(C=4C=CC=C(NC(NC5=CC=CC(C(NC=6C(=CC=C(C(NC=7C8=C(C=C(C=C8C(=CC7)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)=O)C6)C)=O)=C5)=O)C4)=O)=C3)C)=O)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O") AnnotationAssertion( "CHEBI:45904") AnnotationAssertion( "CHEBI:9363") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606744035") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3230873") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8185304") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:145-63-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:145-63-1") AnnotationAssertion( "Chemspider:5168") AnnotationAssertion( "DrugBank:DB04786") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2966") AnnotationAssertion( "HMDB:HMDB0015582") AnnotationAssertion( "KEGG:C07974") AnnotationAssertion( "LINCS:LSM-5775") AnnotationAssertion( "PDBeChem:SVR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11549724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15733555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15774519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28457855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29414872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30172846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30393012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30449075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30528604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30543088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30771091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31346035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31409229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31667504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31727005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31803569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31844000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7947391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8769855") AnnotationAssertion( "Wikipedia:Suramin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Suramin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "Belganyl") AnnotationAssertion(Annotation( "ChemIDplus") "Naganol") AnnotationAssertion(Annotation( "ChemIDplus") "Naphuride") AnnotationAssertion( "CHEBI:45906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suramin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydrotachysterol) AnnotationAssertion( "A hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent.") AnnotationAssertion( "0") AnnotationAssertion( "C28H46O") AnnotationAssertion( "InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1") AnnotationAssertion( "ILYCWAKSDCYMBB-OPCMSESCSA-N") AnnotationAssertion( "398.66424") AnnotationAssertion( "398.35487") AnnotationAssertion( "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1\\C[C@@H](O)CC[C@@H]1C)[C@H](C)\\C=C\\[C@H](C)C(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-96-9") AnnotationAssertion( "DrugBank:DB01070") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2841") AnnotationAssertion( "KEGG:C06957") AnnotationAssertion( "KEGG:D00299") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03010056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24766747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25075826") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2062504") AnnotationAssertion( "Wikipedia:Dihydrotachysterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrotachysterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AT 10") AnnotationAssertion(Annotation( "ChemIDplus") "Anti-tetany substance 10") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dihidrotaquisterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dihydrotachysterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dihydrotachysterolum") AnnotationAssertion( "CHEBI:4591") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrotachysterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trimethoprim) AnnotationAssertion( "An aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge.") AnnotationAssertion( "0") AnnotationAssertion( "C14H18N4O3") AnnotationAssertion( "InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)") AnnotationAssertion( "IEDVJHCEMCRBQM-UHFFFAOYSA-N") AnnotationAssertion( "290.318") AnnotationAssertion( "290.13789") AnnotationAssertion( "C=1(CC=2C(=NC(N)=NC2)N)C=C(C(OC)=C(C1)OC)OC") AnnotationAssertion( "CHEBI:45921") AnnotationAssertion( "CHEBI:9731") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:625127") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:738-70-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:738-70-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:738-70-5") AnnotationAssertion( "DrugBank:DB00440") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2755") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:808843") AnnotationAssertion( "HMDB:HMDB0014583") AnnotationAssertion( "KEGG:C01965") AnnotationAssertion( "KEGG:D00145") AnnotationAssertion( "LINCS:LSM-5246") AnnotationAssertion( "PDBeChem:TOP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10423629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10969053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11051625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14629008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15203044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16311012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18816075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25111783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25361939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26546758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26566149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26942256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26987772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8911701") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:625127") AnnotationAssertion( "VSDB:1745") AnnotationAssertion( "Wikipedia:Trimethoprim") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine") AnnotationAssertion(Annotation( "PDBeChem") "TRIMETHOPRIM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimethoprim") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine") AnnotationAssertion(Annotation( "ChemIDplus") "Proloprim") AnnotationAssertion(Annotation( "ChemIDplus") "Trimpex") AnnotationAssertion( "CHEBI:45924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimethoprim") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trifluoperazine) AnnotationAssertion( "A member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C21H24F3N3S") AnnotationAssertion( "InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3") AnnotationAssertion( "ZEWQUBUPAILYHI-UHFFFAOYSA-N") AnnotationAssertion( "407.49669") AnnotationAssertion( "407.16430") AnnotationAssertion( "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1") AnnotationAssertion( "CHEBI:45949") AnnotationAssertion( "CHEBI:9709") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:57272") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:117-89-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:117-89-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:117-89-5") AnnotationAssertion( "DrugBank:DB00831") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2740") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2415561") AnnotationAssertion( "HMDB:HMDB0014969") AnnotationAssertion( "KEGG:C07168") AnnotationAssertion( "KEGG:D08636") AnnotationAssertion( "LINCS:LSM-4010") AnnotationAssertion( "PDBeChem:TFP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11121417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14974020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15722405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19277699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20544963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7404501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9730919") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:57272") AnnotationAssertion( "Wikipedia:Trifluoperazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trifluoperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trifluoperazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "trifluoperazine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "trifluoperazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trifluoperazinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trifluoroperazine") AnnotationAssertion(Annotation( "ChemIDplus") "trifluperazine") AnnotationAssertion( "CHEBI:45951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluoperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiabendazole) AnnotationAssertion( "A member of the class of benzimidazoles carrying a 1,3-thiazol-4-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium.") AnnotationAssertion( "0") AnnotationAssertion( "C10H7N3S") AnnotationAssertion( "InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)") AnnotationAssertion( "WJCNZQLZVWNLKY-UHFFFAOYSA-N") AnnotationAssertion( "201.24800") AnnotationAssertion( "201.03607") AnnotationAssertion( "c1nc(cs1)-c1nc2ccccc2[nH]1") AnnotationAssertion( "CHEBI:45977") AnnotationAssertion( "CHEBI:9526") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:611403") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148-79-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:148-79-8") AnnotationAssertion( "DrugBank:DB00730") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2621") AnnotationAssertion( "HMDB:HMDB0014868") AnnotationAssertion( "KEGG:D00372") AnnotationAssertion( "LINCS:LSM-3741") AnnotationAssertion( "MetaCyc:THIABENDAZOLE") AnnotationAssertion( "PDBeChem:TMG") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11226373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13900465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23790859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9009055") AnnotationAssertion( "PPDB:629") AnnotationAssertion( "Patent:US3017415") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:thiabendazole") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:611403") AnnotationAssertion( "VSDB:629") AnnotationAssertion( "Wikipedia:Thiabendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1,3-thiazol-4-yl)-1H-benzimidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiabendazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2-(1,3-thiazol-4-yl)benzimidazole") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2-(4-thiazolyl)-1H-benzimidazole") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2-(thiazol-4-yl)benzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-benzimidazolyl)thiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Equizole") AnnotationAssertion(Annotation( "ChemIDplus") "MK 360") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mintezol") AnnotationAssertion(Annotation( "ChemIDplus") "TBZ") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Thibenzole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tiabendazole") AnnotationAssertion( "CHEBI:45979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiabendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tacrine) AnnotationAssertion( "A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C13H14N2") AnnotationAssertion( "InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)") AnnotationAssertion( "YLJREFDVOIBQDA-UHFFFAOYSA-N") AnnotationAssertion( "198.26374") AnnotationAssertion( "198.11570") AnnotationAssertion( "Nc1c2CCCCc2nc2ccccc12") AnnotationAssertion( "CHEBI:45978") AnnotationAssertion( "CHEBI:9389") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:147610") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:321-64-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:321-64-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:321-64-2") AnnotationAssertion( "DrugBank:DB00382") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2551") AnnotationAssertion( "KEGG:C01453") AnnotationAssertion( "KEGG:D08555") AnnotationAssertion( "LINCS:LSM-5871") AnnotationAssertion( "PDBeChem:THA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10817586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24560791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7866482") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:147610") AnnotationAssertion( "Wikipedia:Tacrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3,4-tetrahydroacridin-9-amine") AnnotationAssertion(Annotation( "PDBeChem") "TACRINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tacrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2,3,4-tetrahydro-9-acridinamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2,3,4-tetrahydro-9-aminoacridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-amino-6,7,8,9-tetrahydroacridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9-amino-1,2,3,4-tetrahydroacridine") AnnotationAssertion(Annotation( "ChemIDplus") "tetrahydroaminacrine") AnnotationAssertion( "CHEBI:45980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tacrine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimenhydrinate) AnnotationAssertion( "The diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28ClN5O3") AnnotationAssertion( "InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)") AnnotationAssertion( "DKHVTDUUNTVKOW-UHFFFAOYSA-N") AnnotationAssertion( "469.96400") AnnotationAssertion( "469.18807") AnnotationAssertion( "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:523-87-5") AnnotationAssertion( "DrugBank:DB00985") AnnotationAssertion( "KEGG:D00520") AnnotationAssertion( "Patent:US2499058") AnnotationAssertion( "Patent:US2534813") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diphenylmethoxy)-N,N-dimethylethanaminium 8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(O-benzhydryl(dimethylamino)ethanol) 8-chlorotheophyllinate") AnnotationAssertion(Annotation( "IUPAC") "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione - 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Benzhydryl-beta-dimethylaminoethylether 8-chlorotheophylline") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyl-2-diphenylmethoxyethylamine 8-chlorotheophyllinate") AnnotationAssertion(Annotation( "ChemIDplus") "O-benzhydryldimethylaminoethanol 8-chlorotheophyllinate") AnnotationAssertion(Annotation( "ChemIDplus") "beta-dimethylaminoethyl benzhydryl ether 1,3-dimethyl-8-chloroxanthine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimenhidrinato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimenhydrinate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimenhydrinatum") AnnotationAssertion(Annotation( "ChemIDplus") "diphenhydramine 8-chlorotheophyllinate") AnnotationAssertion(Annotation( "ChemIDplus") "diphenhydramine 8-chlorotheophylline") AnnotationAssertion(Annotation( "ChEBI") "diphenhydramine theoclate") AnnotationAssertion( "CHEBI:4604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimenhydrinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (docosane) AnnotationAssertion( "A straight-chain alkane with 22 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C22H46") AnnotationAssertion( "InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3") AnnotationAssertion( "HOWGUJZVBDQJKV-UHFFFAOYSA-N") AnnotationAssertion( "310.60064") AnnotationAssertion( "310.35995") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCCCC") AnnotationAssertion( "CHEBI:30271") AnnotationAssertion( "CHEBI:46049") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1702206") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-97-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:629-97-0") AnnotationAssertion( "KNApSAcK:C00035592") AnnotationAssertion( "PDBeChem:TWT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12620357") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1702206") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "docosane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-[CH2]20-CH3") AnnotationAssertion(Annotation( "ChEBI") "Dokosan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-docosane") AnnotationAssertion( "CHEBI:46050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4H-1,2,4-triazole) AnnotationAssertion( "0") AnnotationAssertion( "C2H3N3") AnnotationAssertion( "InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)") AnnotationAssertion( "NSPMIYGKQJPBQR-UHFFFAOYSA-N") AnnotationAssertion( "69.06544") AnnotationAssertion( "69.03270") AnnotationAssertion( "c1nnc[nH]1") AnnotationAssertion( "CHEBI:35548") AnnotationAssertion( "CHEBI:46076") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605619") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63598-71-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63598-71-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323206") AnnotationAssertion( "PDBeChem:TRI") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4H-1,2,4-triazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1,2,4-TRIAZOLE") AnnotationAssertion( "CHEBI:46077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4H-1,2,4-triazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluconazole) AnnotationAssertion( "A member of the class of triazoles that is propan-2-ol substituted at position 1 and 3 by 1H-1,2,4-triazol-1-yl groups and at position 2 by a 2,4-difluorophenyl group. It is an antifungal drug used for the treatment of mucosal candidiasis and for systemic infections including systemic candidiasis, coccidioidomycosis, and cryptococcosis.") AnnotationAssertion( "0") AnnotationAssertion( "C13H12F2N6O") AnnotationAssertion( "InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2") AnnotationAssertion( "RFHAOTPXVQNOHP-UHFFFAOYSA-N") AnnotationAssertion( "306.27080") AnnotationAssertion( "306.10407") AnnotationAssertion( "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F") AnnotationAssertion( "CHEBI:46079") AnnotationAssertion( "CHEBI:5099") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4269710") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86386-73-4") AnnotationAssertion( "DrugBank:DB00196") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1187") AnnotationAssertion( "HMDB:HMDB0014342") AnnotationAssertion( "KEGG:D00322") AnnotationAssertion( "LINCS:LSM-2106") AnnotationAssertion( "PDBeChem:TPF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11366931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16822276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23171950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23793863") AnnotationAssertion( "Patent:GB2099818") AnnotationAssertion( "Patent:US4404216") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7311650") AnnotationAssertion( "Wikipedia:Fluconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,4-difluorophenyl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-ol") AnnotationAssertion(Annotation( "UniProt") "fluconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol") AnnotationAssertion(Annotation( "PDBeChem") "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Biozole") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Diflucan") AnnotationAssertion(Annotation( "ChemIDplus") "Elazor") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Triflucan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluconazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluconazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluconazolum") AnnotationAssertion( "CHEBI:46081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Htris) AnnotationAssertion( "+1") AnnotationAssertion( "C4H12NO3") AnnotationAssertion( "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1") AnnotationAssertion( "LENZDBCJOHFCAS-UHFFFAOYSA-O") AnnotationAssertion( "122.14300") AnnotationAssertion( "122.08117") AnnotationAssertion( "[NH3+]C(CO)(CO)CO") AnnotationAssertion( "CHEBI:37213") AnnotationAssertion( "CHEBI:46096") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1450818") AnnotationAssertion( "PDBeChem:TRS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL") AnnotationAssertion( "CHEBI:46097") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Htris") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (picric acid) AnnotationAssertion( "A C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C6H3N3O7") AnnotationAssertion( "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H") AnnotationAssertion( "OXNIZHLAWKMVMX-UHFFFAOYSA-N") AnnotationAssertion( "229.10390") AnnotationAssertion( "228.99710") AnnotationAssertion( "Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O") AnnotationAssertion( "CHEBI:32972") AnnotationAssertion( "CHEBI:46148") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:423400") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88-89-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:88-89-1") AnnotationAssertion( "DrugBank:DB03651") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4626") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:5312") AnnotationAssertion( "MetaCyc:CPD-17566") AnnotationAssertion( "PDBeChem:TNF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9317162") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:423400") AnnotationAssertion( "Wikipedia:Picric_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trinitrophenol") AnnotationAssertion(Annotation( "PDBeChem") "PICRIC ACID") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxy-1,3,5-trinitrobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 10305") AnnotationAssertion(Annotation( "ChemIDplus") "CI 10305") AnnotationAssertion(Annotation( "ChemIDplus") "Pikrinsaeure") AnnotationAssertion(Annotation( "ChEBI") "TNP") AnnotationAssertion(Annotation( "ChemIDplus") "acide picrique") AnnotationAssertion( "CHEBI:46149") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "picric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paracetamol) AnnotationAssertion( "A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO2") AnnotationAssertion( "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)") AnnotationAssertion( "RZVAJINKPMORJF-UHFFFAOYSA-N") AnnotationAssertion( "151.165") AnnotationAssertion( "151.06333") AnnotationAssertion( "CC(=O)NC1=CC=C(O)C=C1") AnnotationAssertion( "CHEBI:2386") AnnotationAssertion( "CHEBI:46191") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2208089") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103-90-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-90-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:103-90-2") AnnotationAssertion( "Chemspider:1906") AnnotationAssertion( "DrugBank:DB00316") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:52") AnnotationAssertion( "HMDB:HMDB0001859") AnnotationAssertion( "KEGG:C06804") AnnotationAssertion( "KEGG:D00217") AnnotationAssertion( "LINCS:LSM-5533") AnnotationAssertion( "MetaCyc:CPD-7669") AnnotationAssertion( "PDBeChem:TYL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11084378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16716555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18953082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21108564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25128677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25962350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27320817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28734939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29398597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2208089") AnnotationAssertion( "Wikipedia:Acetaminophen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-hydroxyphenyl)acetamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paracetamol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-hydroxyacetanilide") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Acetylamino)phenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-acetamidophenol") AnnotationAssertion(Annotation( "UniProt") "4-acetamidophenol") AnnotationAssertion(Annotation( "DrugBank") "APAP") AnnotationAssertion(Annotation( "ChemIDplus") "Acenol") AnnotationAssertion(Annotation( "ChemIDplus") "Acetaminofen") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetaminophen") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-p-aminophenol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Panadol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tylenol") AnnotationAssertion(Annotation( "ChemIDplus") "acetaminofen") AnnotationAssertion(Annotation( "ChEBI") "acetaminophene") AnnotationAssertion(Annotation( "ChemIDplus") "p-Acetylaminophenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-acetamidophenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-acetaminophenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxyacetanilide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-hydroxyphenolacetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "paracetamol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "paracetamol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "paracetamolum") AnnotationAssertion( "CHEBI:46195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paracetamol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosinal) AnnotationAssertion( "An amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1") AnnotationAssertion( "DXGAIOIQACHYRK-QMMMGPOBSA-N") AnnotationAssertion( "165.189") AnnotationAssertion( "165.07898") AnnotationAssertion( "O=C[C@@H](N)CC=1C=CC(=CC1)O") AnnotationAssertion( "CHEBI:46188") AnnotationAssertion( "MetaCyc:CPD-21526") AnnotationAssertion( "PDBeChem:TYB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23281040") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-(4-hydroxyphenyl)propanal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-amino-3-(p-hydroxyphenyl)propanal") AnnotationAssertion(Annotation( "ChEBI") "L-tyr aldehyde") AnnotationAssertion(Annotation( "PDBeChem") "TYROSINAL") AnnotationAssertion( "CHEBI:46209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosinal") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (coenzyme Q10) AnnotationAssertion( "A ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C59H90O4") AnnotationAssertion( "InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+") AnnotationAssertion( "ACTIUHUUMQJHFO-UPTCCGCDSA-N") AnnotationAssertion( "863.34350") AnnotationAssertion( "862.68391") AnnotationAssertion( "COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)C1=O") AnnotationAssertion( "CHEBI:46241") AnnotationAssertion( "CHEBI:9854") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1900141") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:303-98-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:303-98-0") AnnotationAssertion( "Chemspider:4445197") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4607") AnnotationAssertion( "FooDB:FDB013228") AnnotationAssertion( "HMDB:HMDB0001072") AnnotationAssertion( "KEGG:C11378") AnnotationAssertion( "KEGG:D01065") AnnotationAssertion( "KNApSAcK:C00002866") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR02010001") AnnotationAssertion( "MetaCyc:UBIQUINONE-10") AnnotationAssertion( "PDBeChem:U10") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10953455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13445756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17192765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17605305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18787645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18843432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20367194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25544601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26741866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27012265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7599208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7718355") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1900141") AnnotationAssertion( "Wikipedia:Coenzyme_Q10") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Coenzyme Q10") AnnotationAssertion(Annotation( "ChemIDplus") "coenzyme Q10") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-((all-E)-3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone") AnnotationAssertion(Annotation( "ChEBI") "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone") AnnotationAssertion(Annotation( "KEGG_DRUG") "Adelir") AnnotationAssertion(Annotation( "ChEBI") "CoQ") AnnotationAssertion(Annotation( "ChEBI") "CoQ10") AnnotationAssertion(Annotation( "ChEBI") "Q") AnnotationAssertion(Annotation( "ChemIDplus") "Q 199") AnnotationAssertion(Annotation( "ChEBI") "Q10") AnnotationAssertion(Annotation( "PDBeChem") "UBIQUINONE-10") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ubidecarenone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ubiquinone-10") AnnotationAssertion(Annotation( "ChEBI") "all-trans-ubiquinone") AnnotationAssertion(Annotation( "ChEBI") "ubiquinone") AnnotationAssertion(Annotation( "ChemIDplus") "ubiquinone 10") AnnotationAssertion(Annotation( "ChemIDplus") "ubiquinone 50") AnnotationAssertion(Annotation( "UniProt") "ubiquinone-10") AnnotationAssertion( "CHEBI:46245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coenzyme Q10") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vardenafil) AnnotationAssertion( "The sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine.") AnnotationAssertion( "0") AnnotationAssertion( "C23H32N6O4S") AnnotationAssertion( "InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)") AnnotationAssertion( "SECKRCOLJRRGGV-UHFFFAOYSA-N") AnnotationAssertion( "488.60300") AnnotationAssertion( "488.22057") AnnotationAssertion( "CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9967331") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:224785-90-4") AnnotationAssertion( "DrugBank:DB00862") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2809") AnnotationAssertion( "KEGG:D08668") AnnotationAssertion( "LINCS:LSM-2292") AnnotationAssertion( "PDBeChem:VDN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19949666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19959201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20859794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20925442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21209618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21235726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21290241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21427994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21496853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21548209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21552528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21771280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21943935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21950284") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9967331") AnnotationAssertion( "Wikipedia:Vardenafil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{2-ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Levitra") AnnotationAssertion( "CHEBI:46295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vardenafil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diosmetin) AnnotationAssertion( "A monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It is a natural product isolated from citrus fruits which exhibits a range of pharmacological activities.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12O6") AnnotationAssertion( "InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3") AnnotationAssertion( "MBNGWHIJMBWFHU-UHFFFAOYSA-N") AnnotationAssertion( "300.266") AnnotationAssertion( "300.06339") AnnotationAssertion( "COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-34-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:520-34-3") AnnotationAssertion( "Chemspider:4444931") AnnotationAssertion( "DrugBank:DB11259") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4601") AnnotationAssertion( "FooDB:FDB000861") AnnotationAssertion( "HMDB:HMDB0029676") AnnotationAssertion( "KEGG:C10038") AnnotationAssertion( "KNApSAcK:C00001036") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12110824") AnnotationAssertion( "MetaCyc:CPD-20639") AnnotationAssertion( "PDBeChem:J8D") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20635154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21176927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21791871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21851214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22749133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29767250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30515812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30624931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31228347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31228803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31763736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31906574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32219867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32223728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32367620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32547191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32627001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32730832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32938818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33045572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33064975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33209892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33282249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33412247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33449987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33751333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33811596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34086130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34922636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35191607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35242278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35327333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35481411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35646118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35684047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35807509") AnnotationAssertion( "Patent:KR20080049174") AnnotationAssertion( "Patent:US2011201565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:294492") AnnotationAssertion( "Wikipedia:Diosmetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diosmetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3',5,7-trihydroxy-4'-methoxyflavone") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone") AnnotationAssertion(Annotation( "PDBeChem") "5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Luteolin 4'-methyl ether") AnnotationAssertion(Annotation( "HMDB") "Salinigricoflavonol") AnnotationAssertion( "CHEBI:4630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diosmetin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diosmin) AnnotationAssertion( "A disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C28H32O15") AnnotationAssertion( "InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1") AnnotationAssertion( "GZSOSUNBTXMUFQ-YFAPSIMESA-N") AnnotationAssertion( "608.54470") AnnotationAssertion( "608.17412") AnnotationAssertion( "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2o1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-27-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:520-27-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3157") AnnotationAssertion( "KEGG:C10039") AnnotationAssertion( "KEGG:D07858") AnnotationAssertion( "KNApSAcK:C00004362") AnnotationAssertion( "LINCS:LSM-5989") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12110819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25620156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25821971") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:74883") AnnotationAssertion( "Wikipedia:Diosmin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside") AnnotationAssertion(Annotation( "ChEBI") "3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diosmetin 7-O-rutinoside") AnnotationAssertion(Annotation( "LIPID_MAPS") "diosmetin 7-neohesperidoside") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diosmin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diosmine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diosminum") AnnotationAssertion(Annotation( "LIPID_MAPS") "neodiosmin") AnnotationAssertion( "CHEBI:4631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diosmin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-fluorouracil) AnnotationAssertion( "A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth.") AnnotationAssertion( "0") AnnotationAssertion( "C4H3FN2O2") AnnotationAssertion( "InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)") AnnotationAssertion( "GHASVSINZRGABV-UHFFFAOYSA-N") AnnotationAssertion( "130.07730") AnnotationAssertion( "130.01786") AnnotationAssertion( "Fc1c[nH]c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:2054") AnnotationAssertion( "CHEBI:46343") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:127172") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-21-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-21-8") AnnotationAssertion( "DrugBank:DB00544") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:26") AnnotationAssertion( "HMDB:HMDB0014684") AnnotationAssertion( "KEGG:C07649") AnnotationAssertion( "KEGG:D00584") AnnotationAssertion( "LINCS:LSM-4261") AnnotationAssertion( "PDBeChem:URF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11356943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12520460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14769231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19023200") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:127172") AnnotationAssertion( "Wikipedia:Fluorouracil") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Fluorouracil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-fluoropyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-fluorouracil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-FU") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluoracil") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluoropyrimidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluorouracil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluorouracil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluorouracil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluorouracilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluorouracilum") AnnotationAssertion( "CHEBI:46345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-fluorouracil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphenhydramine) AnnotationAssertion( "An ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO") AnnotationAssertion( "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3") AnnotationAssertion( "ZZVUWRFHKOJYTH-UHFFFAOYSA-N") AnnotationAssertion( "255.35470") AnnotationAssertion( "255.16231") AnnotationAssertion( "CN(C)CCOC(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1914136") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-73-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-73-1") AnnotationAssertion( "DrugBank:DB01075") AnnotationAssertion( "HMDB:HMDB0001927") AnnotationAssertion( "KEGG:C14015") AnnotationAssertion( "KEGG:D00300") AnnotationAssertion( "KEGG:D02419") AnnotationAssertion( "LINCS:LSM-5581") AnnotationAssertion( "PDBeChem:2PM") AnnotationAssertion( "Patent:US2421714") AnnotationAssertion( "Patent:US2427878") AnnotationAssertion( "VSDB:2973") AnnotationAssertion( "Wikipedia:Diphenhydramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diphenylmethoxy)-N,N-dimethylethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(benzhydryloxy)-N,N-dimethylethylamine") AnnotationAssertion(Annotation( "ChEBI") "2-diphenylmethoxy-N,N-demthylethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-(diphenylmethoxy)ethyl)-N,N-dimethylamine") AnnotationAssertion(Annotation( "ChEBI") "O-benzhydryldimethylaminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(2-dimethylaminoethoxy)diphenylmethane") AnnotationAssertion(Annotation( "ChemIDplus") "beta-dimethylaminoethanol diphenylmethyl ether") AnnotationAssertion(Annotation( "ChEBI") "beta-dimethylaminoethyl benzhydryl ether") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenhidramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenhydramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenhydraminum") AnnotationAssertion( "CHEBI:4636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenhydramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphenidol) AnnotationAssertion( "A tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2") AnnotationAssertion( "OGAKLTJNUQRZJU-UHFFFAOYSA-N") AnnotationAssertion( "309.44522") AnnotationAssertion( "309.20926") AnnotationAssertion( "OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:265884") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:972-02-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:972-02-1") AnnotationAssertion( "DrugBank:DB01231") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:313") AnnotationAssertion( "HMDB:HMDB0015361") AnnotationAssertion( "KEGG:C06961") AnnotationAssertion( "KEGG:D03858") AnnotationAssertion( "LINCS:LSM-2008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25573083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25596445") AnnotationAssertion( "Patent:GB683950") AnnotationAssertion( "Patent:US2411664") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:265884") AnnotationAssertion( "Wikipedia:Diphenidol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphenidol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Diphenyl(3-(1-piperidyl)propyl)carbinol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha-Diphenyl-1-piperidinebutanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenidol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "difenidol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "difenidolum") AnnotationAssertion( "CHEBI:4638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenidol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphenoxylate) AnnotationAssertion( "A piperidinecarboxylate ester that is the ethyl ester of difenoxin.") AnnotationAssertion( "0") AnnotationAssertion( "C30H32N2O2") AnnotationAssertion( "InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3") AnnotationAssertion( "HYPPXZBJBPSRLK-UHFFFAOYSA-N") AnnotationAssertion( "452.58730") AnnotationAssertion( "452.24638") AnnotationAssertion( "CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:503374") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:915-30-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:915-30-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:915-30-0") AnnotationAssertion( "DrugBank:DB01081") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:918") AnnotationAssertion( "HMDB:HMDB0015213") AnnotationAssertion( "KEGG:C07872") AnnotationAssertion( "KEGG:D07861") AnnotationAssertion( "LINCS:LSM-5534") AnnotationAssertion( "Patent:US2898340") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:503374") AnnotationAssertion( "Wikipedia:Diphenoxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile") AnnotationAssertion(Annotation( "ChEBI") "4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenoxilato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenoxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenoxylatum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate") AnnotationAssertion( "CHEBI:4639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenoxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphenylamine) AnnotationAssertion( "An aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11N") AnnotationAssertion( "InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H") AnnotationAssertion( "DMBHHRLKUKUOEG-UHFFFAOYSA-N") AnnotationAssertion( "169.22248") AnnotationAssertion( "169.08915") AnnotationAssertion( "N(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:508755") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122-39-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:122-39-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:122-39-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:67833") AnnotationAssertion( "HMDB:HMDB0032562") AnnotationAssertion( "KEGG:C11016") AnnotationAssertion( "MetaCyc:CPD-9937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16172927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16336182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23200380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23311914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6446435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8192920") AnnotationAssertion( "PPDB:1335") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:diphenylamine") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:508755") AnnotationAssertion( "Wikipedia:Diphenylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diphenylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-phenylaniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(phenylamino)benzene") AnnotationAssertion(Annotation( "IUPAC") "C6H5-NH-C6H5") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DPA") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-diphenylamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-phenylbenzenamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "anilinobenzene") AnnotationAssertion( "CHEBI:4640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenylamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (virginiamycin S1) AnnotationAssertion( "A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others.") AnnotationAssertion( "0") AnnotationAssertion( "C43H49N7O10") AnnotationAssertion( "InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1") AnnotationAssertion( "FEPMHVLSLDOMQC-IYPFLVAKSA-N") AnnotationAssertion( "823.89010") AnnotationAssertion( "823.35409") AnnotationAssertion( "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1") AnnotationAssertion( "CHEBI:9998") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23152-29-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23152-29-6") AnnotationAssertion( "DrugBank:DB04805") AnnotationAssertion( "KEGG:C11269") AnnotationAssertion( "PDBeChem:VRS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1493906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22934408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3097264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4142724") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3647647") AnnotationAssertion( "Wikipedia:Virginiamycin_S1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Virginiamycin S1") AnnotationAssertion(Annotation( "ChemIDplus") "virginiamycin S1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-((3-hydroxy-2-pyridinyl)carbonyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "virginiamycin factor S") AnnotationAssertion( "CHEBI:46416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "virginiamycin S1") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S,S)-alpha-tocopherol) AnnotationAssertion( "The (S,S,S)-stereoisomer of alpha-tocopherol.") AnnotationAssertion( "0") AnnotationAssertion( "C29H50O2") AnnotationAssertion( "InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1") AnnotationAssertion( "GVJHHUAWPYXKBD-SYZUXVNWSA-N") AnnotationAssertion( "430.70610") AnnotationAssertion( "430.38108") AnnotationAssertion( "CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6574814") AnnotationAssertion(Annotation( "ChEBI") "CAS:77171-97-2") AnnotationAssertion( "Chemspider:1379386") AnnotationAssertion( "DrugBank:DB00163") AnnotationAssertion( "PDBeChem:VIT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12079380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19401234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19663978") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6574814") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-alpha-tocopherol") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol") AnnotationAssertion(Annotation( "ChEBI") "(2S,4'S,8'S)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChEBI") "(all-S)-alpha-tocopherol") AnnotationAssertion(Annotation( "ChEBI") "SSS-alpha-tocopherol") AnnotationAssertion( "CHEBI:46430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S,S)-alpha-tocopherol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipivefrin) AnnotationAssertion( "The dipivalate ester of (+-)-epinephrine (racepinephrine). A pro-drug of epinephrine, the hydrochloride is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29NO5") AnnotationAssertion( "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3") AnnotationAssertion( "OCUJLLGVOUDECM-UHFFFAOYSA-N") AnnotationAssertion( "351.43730") AnnotationAssertion( "351.20457") AnnotationAssertion( "CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2165183") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52365-63-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52365-63-6") AnnotationAssertion( "DrugBank:DB00449") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:922") AnnotationAssertion( "KEGG:C06963") AnnotationAssertion( "KEGG:D02349") AnnotationAssertion( "LINCS:LSM-1583") AnnotationAssertion( "Patent:DE2152058") AnnotationAssertion( "Patent:DE2343657") AnnotationAssertion( "Patent:US3809714") AnnotationAssertion( "Patent:US4085270") AnnotationAssertion( "Wikipedia:Dipivefrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diyl bis(2,2-dimethylpropanoate)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dipivefrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate") AnnotationAssertion(Annotation( "ChEBI") "1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol") AnnotationAssertion(Annotation( "ChEBI") "4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dipivefrine") AnnotationAssertion(Annotation( "ChEBI") "dipivalyl epinephrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dipivefrina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "dipivefrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dipivefrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dipivefrinum") AnnotationAssertion( "CHEBI:4646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipivefrin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ganciclovir) AnnotationAssertion( "An oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13N5O4") AnnotationAssertion( "InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)") AnnotationAssertion( "IRSCQMHQWWYFCW-UHFFFAOYSA-N") AnnotationAssertion( "255.23060") AnnotationAssertion( "255.09675") AnnotationAssertion( "Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1") AnnotationAssertion( "CHEBI:42659") AnnotationAssertion( "CHEBI:5273") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3654487") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82410-32-0") AnnotationAssertion(Annotation( "DrugBank") "CAS:82410-32-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82410-32-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:82410-32-0") AnnotationAssertion( "DrugBank:DB01004") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1277") AnnotationAssertion( "HMDB:HMDB0015139") AnnotationAssertion( "KEGG:D00333") AnnotationAssertion( "LINCS:LSM-5382") AnnotationAssertion( "PDBeChem:GA2") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10197958") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10377226") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10411487") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10447945") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10560739") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10691698") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10882370") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10882372") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10882374") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10882375") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10888336") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10966740") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10966745") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10999475") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11229780") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11262090") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11412988") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11454465") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11472207") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11495586") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11585457") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11677126") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11708924") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11708929") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11754587") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11814776") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11858989") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11985471") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12408716") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12459010") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12723951") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1310744") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1319491") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1323678") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14521407") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14584954") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14643328") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14643358") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14736238") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15027877") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15081019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15481985") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15509173") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15509174") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15509175") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15509176") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15615545") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15634003") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15658858") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15658861") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15658873") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15689173") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15745823") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15801851") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16134946") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16392791") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16392824") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16420056") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16480257") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1652016") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16759112") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16814545") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17004726") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17043128") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17092728") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17161946") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17181158") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17181162") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17188402") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17239594") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17298047") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17329103") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17402726") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17434304") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17438061") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17513108") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17518459") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17539622") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17622128") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17672445") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17869124") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17948980") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17960926") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18082410") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1849998") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2157013") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2160539") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2163453") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2163454") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2165163") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2175356") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2329551") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2329561") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2391689") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2500527") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2544723") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2822928") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2826784") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2840500") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2842505") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2846837") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2848125") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2913300") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2989523") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2993615") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3009811") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3016263") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3871860") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7562929") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7562946") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7562947") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7752205") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7877148") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7932543") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8071942") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8176714") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8254613") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8394933") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8632412") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8709116") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8765514") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8784444") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8784445") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8941388") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9046339") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9057866") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9057867") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9057868") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9216836") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9438017") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9548814") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9575044") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9836613") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9836626") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9871553") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9925738") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9934470") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9934471") AnnotationAssertion( "Patent:US4355032") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3654487") AnnotationAssertion( "Wikipedia:Ganciclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ganciclovir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol") AnnotationAssertion(Annotation( "ChEMBL") "2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one") AnnotationAssertion(Annotation( "ChEMBL") "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one") AnnotationAssertion(Annotation( "ChEMBL") "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one") AnnotationAssertion(Annotation( "ChEMBL") "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol") AnnotationAssertion(Annotation( "ChEMBL") "2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone") AnnotationAssertion(Annotation( "ChemIDplus") "9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine") AnnotationAssertion(Annotation( "PDBeChem") "9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE") AnnotationAssertion(Annotation( "ChEMBL") "9-[(1,3-dihydroxy-2-propoxy)methyl]guanine") AnnotationAssertion(Annotation( "DrugBank") "GA2") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ganciclovir") AnnotationAssertion(Annotation( "ChemIDplus") "ganciclovirum") AnnotationAssertion(Annotation( "ChEMBL") "gancyclovir") AnnotationAssertion( "CHEBI:465284") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ganciclovir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipyridamole) AnnotationAssertion( "A pyrimidopyrimidine that is 2,2',2'',2'''-(pyrimido[5,4-d]pyrimidine-2,6-diyldinitrilo)tetraethanol substituted by piperidin-1-yl groups at positions 4 and 8 respectively. A vasodilator agent, it inhibits the formation of blood clots.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40N8O4") AnnotationAssertion( "InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2") AnnotationAssertion( "IZEKFCXSFNUWAM-UHFFFAOYSA-N") AnnotationAssertion( "504.62592") AnnotationAssertion( "504.31725") AnnotationAssertion( "OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:0068373") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-32-2") AnnotationAssertion( "DrugBank:DB00975") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:924") AnnotationAssertion( "KEGG:D00302") AnnotationAssertion( "LINCS:LSM-3927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11098344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11709364") AnnotationAssertion( "Patent:GB807826") AnnotationAssertion( "Patent:US3031450") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:68373") AnnotationAssertion( "Wikipedia:Dipyridamole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2',2'',2'''-[(4,8-dipiperidin-1-ylpyrimido[5,4-d]pyrimidine-2,6-diyl)dinitrilo]tetraethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Cardoxin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cleridium 150") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Curantyl") AnnotationAssertion(Annotation( "DrugBank") "Dipyridamine") AnnotationAssertion(Annotation( "DrugBank") "Dipyudamine") AnnotationAssertion(Annotation( "DrugBank") "Dypyridamol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Persantin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dipiridamol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dipyridamole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dipyridamolum") AnnotationAssertion( "CHEBI:4653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipyridamole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zoledronic acid) AnnotationAssertion( "An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O7P2") AnnotationAssertion( "InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)") AnnotationAssertion( "XRASPMIURGNCCH-UHFFFAOYSA-N") AnnotationAssertion( "272.08970") AnnotationAssertion( "271.99632") AnnotationAssertion( "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9205049") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118072-93-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:118072-93-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:118072-93-8") AnnotationAssertion( "Chemspider:61986") AnnotationAssertion( "DrugBank:DB00399") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2868") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2609374") AnnotationAssertion( "KEGG:D08689") AnnotationAssertion( "PDBeChem:ZOL") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8090009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12183663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15161327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15324309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16414486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17691952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18982915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19751105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33908127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33984339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34081204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34157824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34324430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34341833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34393156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34413050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34435997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34447747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34475752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34560734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34585443") AnnotationAssertion( "Patent:US4939130") AnnotationAssertion( "Wikipedia:Zoledronic_acid") AnnotationAssertion(Annotation( "PDBeChem") "ZOLEDRONIC ACID") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Reclast") AnnotationAssertion(Annotation( "DrugBank") "ZOL") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zoledronic acid") AnnotationAssertion( "CHEBI:46557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zoledronic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (disopyramide) AnnotationAssertion( "A monocarboxylic acid amide that is butanamide substituted by a diisopropylamino group at position 4, a phenyl group at position 2 and a pyridin-2-yl group at position 2. It is used as a anti-arrhythmia drug.") AnnotationAssertion( "0") AnnotationAssertion( "C21H29N3O") AnnotationAssertion( "InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)") AnnotationAssertion( "UVTNFZQICZKOEM-UHFFFAOYSA-N") AnnotationAssertion( "339.47458") AnnotationAssertion( "339.23106") AnnotationAssertion( "CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:492056") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3737-09-5") AnnotationAssertion( "DrugBank:DB00280") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:926") AnnotationAssertion( "KEGG:C06965") AnnotationAssertion( "KEGG:D00303") AnnotationAssertion( "LINCS:LSM-1439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16842817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24502246") AnnotationAssertion( "Patent:BE617730") AnnotationAssertion( "Patent:US3225054") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:492056") AnnotationAssertion( "Wikipedia:Disopyramide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(diisopropylamino)-2-phenyl-2-pyridin-2-ylbutanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "disopiramida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "disopyramide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "disopyramidum") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide") AnnotationAssertion( "CHEBI:4657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disopyramide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextrofloxacin) AnnotationAssertion( "The (R)-enantiomer of ofloxacin.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20FN3O4") AnnotationAssertion( "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1") AnnotationAssertion( "GSDSWSVVBLHKDQ-SNVBAGLBSA-N") AnnotationAssertion( "361.373") AnnotationAssertion( "361.14378") AnnotationAssertion( "C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100986-86-5") AnnotationAssertion( "DrugBank:DB03034") AnnotationAssertion( "PDBeChem:XED") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15769740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17870541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17937485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1992111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2079448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25069865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26179954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2824776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29513966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32208173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7478164") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "(R)-ofloxacin") AnnotationAssertion(Annotation( "DrugBank") "D-levofloxacin") AnnotationAssertion(Annotation( "ChemIDplus") "D-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "DR 3354") AnnotationAssertion(Annotation( "ChEBI") "DR-3354") AnnotationAssertion(Annotation( "ChEBI") "DR3354") AnnotationAssertion(Annotation( "ChEBI") "R-(+)-ofloxacin") AnnotationAssertion(Annotation( "ChemIDplus") "R-ofloxacin") AnnotationAssertion(Annotation( "PDBeChem") "dextrofloxacine") AnnotationAssertion( "CHEBI:46577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextrofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (disulfiram) AnnotationAssertion( "An organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20N2S4") AnnotationAssertion( "InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3") AnnotationAssertion( "AUZONCFQVSMFAP-UHFFFAOYSA-N") AnnotationAssertion( "296.544") AnnotationAssertion( "296.05093") AnnotationAssertion( "S(SC(N(CC)CC)=S)C(N(CC)CC)=S") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97-77-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97-77-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:97-77-8") AnnotationAssertion( "DrugBank:DB00822") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:928") AnnotationAssertion( "HMDB:HMDB0014960") AnnotationAssertion( "KEGG:C01692") AnnotationAssertion( "KEGG:D00131") AnnotationAssertion( "LINCS:LSM-5467") AnnotationAssertion( "MetaCyc:DISULFIRAM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10841824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11005259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11716515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14978246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15325261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15709459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16426571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16661923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16666414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16880974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17079463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17579916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18579431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19720750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19782464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19787200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21471244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24496638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25133664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25445071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25464072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25476326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25495604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25557293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25565438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25657800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25777347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26033731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26224731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26235918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26239994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26314552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26517513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26550292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31151194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32963852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32971817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33731397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34012274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34045896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8442800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8572926") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:disulfiram") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1712560") AnnotationAssertion( "Wikipedia:Disulfiram") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Disulfiram") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1'-dithiobis(N,N-diethylthioformamide)") AnnotationAssertion(Annotation( "KEGG_DRUG") "Antabuse") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N,N',N'-tetraethylthiuram disulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetraethylthiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "bis(diethylthiocarbamoyl) disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetraethylthioperoxydicarbonic diamide") AnnotationAssertion(Annotation( "ChemIDplus") "tetraethylthiuram disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tetraethylthiuram disulphide") AnnotationAssertion( "CHEBI:4659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disulfiram") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo group) AnnotationAssertion( "0") AnnotationAssertion( "O") AnnotationAssertion( "15.99940") AnnotationAssertion( "15.99491") AnnotationAssertion( "O=*") AnnotationAssertion( "CHEBI:29353") AnnotationAssertion( "CHEBI:44607") AnnotationAssertion( "PDBeChem:O") AnnotationAssertion(Annotation( "PDBeChem") "OXO GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oxo") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "=O") AnnotationAssertion( "CHEBI:46629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo group") SubClassOf( ) # Class: (2,6-dichloroaniline) AnnotationAssertion( "0") AnnotationAssertion( "C6H5Cl2N") AnnotationAssertion( "InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2") AnnotationAssertion( "JDMFXJULNGEPOI-UHFFFAOYSA-N") AnnotationAssertion( "162.01604") AnnotationAssertion( "160.97990") AnnotationAssertion( "Nc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:775084") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:608-31-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:608-31-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:201088") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dichloroaniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,6-Dichloranilin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6-dichlorobenzenamine") AnnotationAssertion( "CHEBI:46630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,6-dichloroaniline") SubClassOf( ) # Class: (clonidine) AnnotationAssertion( "0") AnnotationAssertion( "C9H9Cl2N3") AnnotationAssertion( "230.094") AnnotationAssertion( "229.01735") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4205-90-7") AnnotationAssertion( "DrugBank:DB00575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11682401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15883756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16863391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18986614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19328116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21399902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21525113") AnnotationAssertion( "Patent:US3202660") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Catapres-TTS") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Catarpres-TTS") AnnotationAssertion(Annotation( "ChemIDplus") "Clonidin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clonidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clonidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clonidinum") AnnotationAssertion( "CHEBI:46631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clonidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbapenems) AnnotationAssertion( "The class of beta-lactam antibiotics that whose members have a carbapenem skeleton which is variously substituted at positions 3, 4, and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C7H4NO3R3") AnnotationAssertion( "150.112") AnnotationAssertion( "150.01912") AnnotationAssertion( "[H][C@@]12C([*])C(=O)N1C(C(O)=O)=C([*])C2[*]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18076336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19199922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19610642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19617229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19929840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21859938") AnnotationAssertion( "Wikipedia:Carbapenem") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbapenems") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbapenemcarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbapenemcarboxylic acids") AnnotationAssertion( "CHEBI:46634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbapenemcarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (diketone) AnnotationAssertion( "A compound that contains two ketone functionalities.") AnnotationAssertion( "Wikipedia:Diketone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diketones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diketone") SubClassOf( ) # Class: (isobutanol) AnnotationAssertion( "An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O") AnnotationAssertion( "InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3") AnnotationAssertion( "ZXEKIIBDNHEJCQ-UHFFFAOYSA-N") AnnotationAssertion( "74.12160") AnnotationAssertion( "74.07316") AnnotationAssertion( "CC(C)CO") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1730878") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78-83-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:78-83-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:78-83-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49282") AnnotationAssertion( "HMDB:HMDB0006006") AnnotationAssertion( "KEGG:C14710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24305546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24430208") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730878") AnnotationAssertion( "Wikipedia:Isobutanol") AnnotationAssertion( "YMDB:YMDB00573") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "isobutanol") AnnotationAssertion(Annotation( "UniProt") "isobutanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hydroxymethylpropane") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxymethylpropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Methyl-1-propanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methyl-1-propanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-methylpropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "IBA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Isobutylalkohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "i-Butanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "i-Butyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iso-C4H9OH") AnnotationAssertion(Annotation( "ChemIDplus") "iso-butyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "isobutyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isopropylcarbinol") AnnotationAssertion( "CHEBI:46645") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobutanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrite salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrite salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrite esters) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46649") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrite esters") SubClassOf( ) # Class: (mineral) AnnotationAssertion( "In general, a mineral is a chemical substance that is normally crystalline formed and has been formed as a result of geological processes. The term also includes metamict substances (naturally occurring, formerly crystalline substances whose crystallinity has been destroyed by ionising radiation) and can include naturally occurring amorphous substances that have never been crystalline ('mineraloids') such as georgite and calciouranoite as well as substances formed by the action of geological processes on bigenic compounds ('biogenic minerals').") AnnotationAssertion( "Wikipedia:Mineral") AnnotationAssertion(Annotation( "ChEBI") "mineral") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Minerale") AnnotationAssertion(Annotation( "ChEBI") "minerales") AnnotationAssertion(Annotation( "ChEBI") "minerals") AnnotationAssertion(Annotation( "ChEBI") "mineraux") AnnotationAssertion( "CHEBI:46662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mineral") SubClassOf( ) # Class: (silicate mineral) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Silikat") AnnotationAssertion(Annotation( "ChEBI") "Silikate") AnnotationAssertion(Annotation( "ChEBI") "Silikatminerale") AnnotationAssertion(Annotation( "ChEBI") "silicate minerals") AnnotationAssertion(Annotation( "ChEBI") "silicates") AnnotationAssertion(Annotation( "ChEBI") "silicato") AnnotationAssertion(Annotation( "ChEBI") "silicatos") AnnotationAssertion( "CHEBI:46663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicate mineral") SubClassOf( ) # Class: (amino acid ester) AnnotationAssertion( "Any carboxylic ester derivative of an amino acid.") AnnotationAssertion(Annotation( "ChEBI") "amino acid ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid esters") AnnotationAssertion( "CHEBI:46668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino acid ester") SubClassOf( ) SubClassOf( ) # Class: (oxadiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxadiazoles") AnnotationAssertion( "CHEBI:46685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxadiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (azaalkane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azaalkanes") AnnotationAssertion( "CHEBI:46686") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azaalkane") SubClassOf( ) # Class: (diazaalkane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diazaalkanes") AnnotationAssertion( "CHEBI:46687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazaalkane") SubClassOf( ) # Class: (reserpic acid) AnnotationAssertion( "0") AnnotationAssertion( "C22H28N2O5") AnnotationAssertion( "InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1") AnnotationAssertion( "JVHNBFFHWQQPLL-WOXROFTLSA-N") AnnotationAssertion( "400.46820") AnnotationAssertion( "400.19982") AnnotationAssertion( "[H][C@]12C[C@@H](O)[C@H](OC)[C@@H](C(O)=O)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:98529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-60-3") AnnotationAssertion( "LINCS:LSM-2712") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "reserpic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "reserpinolic acid") AnnotationAssertion( "CHEBI:46690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reserpic acid") SubClassOf( ) # Class: (2,3-dihydroxy-5-methyl-1,4-benzoquinone) AnnotationAssertion( "0") AnnotationAssertion( "C7H6O4") AnnotationAssertion( "InChI=1S/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3") AnnotationAssertion( "DUPLFIFGNDSGBB-UHFFFAOYSA-N") AnnotationAssertion( "154.12014") AnnotationAssertion( "154.02661") AnnotationAssertion( "CC1=CC(=O)C(O)=C(O)C1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2254950") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-dihydroxy-5-methyl-1,4-benzoquinone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluorohydrocarbon) AnnotationAssertion( "A compound derived from a hydrocarbon by replacing one or more hydrogen atoms with fluorine atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FKW") AnnotationAssertion(Annotation( "ChEBI") "Fluorkohlenwasserstoffe") AnnotationAssertion(Annotation( "ChEBI") "HFC") AnnotationAssertion(Annotation( "ChEBI") "fluorohydrocarbons") AnnotationAssertion( "CHEBI:46695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorohydrocarbon") SubClassOf( ) SubClassOf( ) # Class: (pyrazolopyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazolopyridines") AnnotationAssertion( "CHEBI:46699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolopyridine") SubClassOf( ) SubClassOf( ) # Class: (dobutamine) AnnotationAssertion( "A catecholamine that is 4-(3-aminobutyl)phenol in which one of the hydrogens attached to the nitrogen is substituted by a 2-(3,4-dihydroxyphenyl)ethyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of acute heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C18H23NO3") AnnotationAssertion( "InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3") AnnotationAssertion( "JRWZLRBJNMZMFE-UHFFFAOYSA-N") AnnotationAssertion( "301.38010") AnnotationAssertion( "301.16779") AnnotationAssertion( "CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1") AnnotationAssertion( "CHEBI:184505") AnnotationAssertion( "CHEBI:554519") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2946389") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34368-04-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34368-04-2") AnnotationAssertion( "DrugBank:DB00841") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:937") AnnotationAssertion( "HMDB:HMDB0014979") AnnotationAssertion( "KEGG:C06967") AnnotationAssertion( "KEGG:D03879") AnnotationAssertion( "LINCS:LSM-1807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11280019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11950781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18323735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537238") AnnotationAssertion( "Patent:DE2317710") AnnotationAssertion( "Patent:US3987200") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2946389") AnnotationAssertion( "Wikipedia:Dobutamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol") AnnotationAssertion(Annotation( "ChEMBL") "DOBUTAMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dobutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine") AnnotationAssertion(Annotation( "ChEMBL") "4-{2-[3-(4-Hydroxy-phenyl)-1-methyl-propylamino]-ethyl}-benzene-1,2-diol") AnnotationAssertion(Annotation( "ChEBI") "DL-dobutamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dobutamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dobutamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dobutamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dobutaminum") AnnotationAssertion(Annotation( "ChEBI") "rac-dobutamine") AnnotationAssertion(Annotation( "ChemIDplus") "racemic-dobutamine") AnnotationAssertion( "CHEBI:4670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dobutamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoxazole) AnnotationAssertion( "Compounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxazoles") AnnotationAssertion( "CHEBI:46700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pyrrolidinemonocarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidinemonocarboxylic acids") AnnotationAssertion( "CHEBI:46701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (sulfide mineral) AnnotationAssertion( "Any mineral that contains sulfide (S(2-)) as the major anion.") AnnotationAssertion( "Wikipedia:Sulfide_minerals") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfide minerals") AnnotationAssertion(Annotation( "ChEBI") "sulfides") AnnotationAssertion(Annotation( "ChEBI") "sulphides") AnnotationAssertion( "CHEBI:46717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfide mineral") SubClassOf( ) SubClassOf( ) # Class: (sulfide salt) AnnotationAssertion( "A salt in which the anionic species is sulfide (S(2-)).") AnnotationAssertion(Annotation( "ChEBI") "sulfide salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfide salts") AnnotationAssertion(Annotation( "ChEBI") "sulphide salt") AnnotationAssertion( "CHEBI:46718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfide salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (docetaxel anhydrous) AnnotationAssertion( "A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C43H53NO14") AnnotationAssertion( "InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1") AnnotationAssertion( "ZDZOTLJHXYCWBA-VCVYQWHSSA-N") AnnotationAssertion( "807.87920") AnnotationAssertion( "807.34661") AnnotationAssertion( "[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4290183") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114977-28-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114977-28-5") AnnotationAssertion( "DrugBank:DB01248") AnnotationAssertion( "KEGG:C11231") AnnotationAssertion( "KEGG:D07866") AnnotationAssertion( "PDBeChem:TXL") AnnotationAssertion( "Patent:EP253738") AnnotationAssertion( "Patent:US4814470") AnnotationAssertion( "Wikipedia:Docetaxel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Docetaxel anhydrous") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Docetaxel") AnnotationAssertion(Annotation( "ChEBI") "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel") AnnotationAssertion(Annotation( "ChEBI") "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol") AnnotationAssertion(Annotation( "DrugBank") "TXL") AnnotationAssertion( "CHEBI:4672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docetaxel anhydrous") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbonate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbonate salts") AnnotationAssertion( "CHEBI:46721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonate salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbonate ester) AnnotationAssertion( "Any carbonate that is carbonic acid in which the hydrogens have been replaced by organyl groups.") AnnotationAssertion( "Wikipedia:Carbonate_ester") AnnotationAssertion(Annotation( "ChEBI") "carbonate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbonate ester") SubClassOf( ) SubClassOf( ) # Class: (oxide mineral) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxide minerals") AnnotationAssertion( "CHEBI:46725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxide mineral") SubClassOf( ) SubClassOf( ) # Class: (magnetite) AnnotationAssertion( "0") AnnotationAssertion( "Fe3O4") AnnotationAssertion( "231.533") AnnotationAssertion( "231.78447") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1309-38-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:9726") AnnotationAssertion(Annotation( "ChEBI") "magnetite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Magneteisen") AnnotationAssertion(Annotation( "ChEBI") "Magneteisenstein") AnnotationAssertion(Annotation( "ChEBI") "Magnetit") AnnotationAssertion(Annotation( "ChemIDplus") "ferumoxytol") AnnotationAssertion(Annotation( "ChEBI") "magnetita") AnnotationAssertion( "CHEBI:46726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnetite") SubClassOf( ) SubClassOf( ) # Class: (triazolopyridine) AnnotationAssertion( "DrugBank:DB04797") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazolopyridines") AnnotationAssertion( "CHEBI:46746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazolopyridine") SubClassOf( ) SubClassOf( ) # Class: (dipeptide) AnnotationAssertion( "Any molecule that contains two amino-acid residues connected by peptide linkages.") AnnotationAssertion( "CHEBI:23835") AnnotationAssertion( "CHEBI:4634") AnnotationAssertion( "KEGG:C00107") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dipeptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dipeptid") AnnotationAssertion(Annotation( "ChEBI") "dipeptides") AnnotationAssertion( "CHEBI:46761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipeptide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylpyrrolidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylpyrrolidines") AnnotationAssertion( "CHEBI:46766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylpyrrolidine") SubClassOf( ) SubClassOf( ) # Class: (pyrrolidinecarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidinecarboxylic acids") AnnotationAssertion( "CHEBI:46767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidinecarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (pyrrolidinecarboxamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidinecarboxamides") AnnotationAssertion( "CHEBI:46770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidinecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (pyrrolopyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolopyridines") AnnotationAssertion( "CHEBI:46771") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolopyridine") SubClassOf( ) SubClassOf( ) # Class: (polyether) AnnotationAssertion( "Any ether that contains more than one ether linkage.") AnnotationAssertion(Annotation( "ChEBI") "polyether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyethers") AnnotationAssertion( "CHEBI:46774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyether") SubClassOf( ) # Class: (N-alkylpyrrolidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-alkylpyrrolidines") AnnotationAssertion( "CHEBI:46775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-alkylpyrrolidine") SubClassOf( ) SubClassOf( ) # Class: (diether) AnnotationAssertion( "A polyether in which the number of ether linkages is 2.") AnnotationAssertion(Annotation( "ChEBI") "diether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diethers") AnnotationAssertion( "CHEBI:46786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diether") SubClassOf( ) # Class: (solvent) AnnotationAssertion( "A liquid that can dissolve other substances (solutes) without any change in their chemical composition.") AnnotationAssertion( "Wikipedia:Solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Loesungsmittel") AnnotationAssertion(Annotation( "ChEBI") "solvant") AnnotationAssertion(Annotation( "ChEBI") "solvents") AnnotationAssertion( "CHEBI:46787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "solvent") SubClassOf( ) SubClassOf( ) # Class: (2-ethoxyethanol) AnnotationAssertion( "A hydroxyether that is the ethyl ether derivative of ethylene glycol.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O2") AnnotationAssertion( "InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3") AnnotationAssertion( "ZNQVEEAIQZEUHB-UHFFFAOYSA-N") AnnotationAssertion( "90.12100") AnnotationAssertion( "90.06808") AnnotationAssertion( "CCOCCO") AnnotationAssertion( "CHEBI:34272") AnnotationAssertion( "CHEBI:42340") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1098271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110-80-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110-80-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:110-80-5") AnnotationAssertion( "DrugBank:DB02249") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82142") AnnotationAssertion( "HMDB:HMDB0031213") AnnotationAssertion( "KEGG:C14687") AnnotationAssertion( "PDBeChem:ETX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12209180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24399739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2625497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7151721") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098271") AnnotationAssertion( "Wikipedia:2-Ethoxyethanol") AnnotationAssertion(Annotation( "PDBeChem") "2-ETHOXYETHANOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ethoxyethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethoxyethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-ethoxyethyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2EE") AnnotationAssertion(Annotation( "ChemIDplus") "Cellosolve") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HOCH2CH2OC2H5") AnnotationAssertion(Annotation( "ChemIDplus") "Oxitol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-ethoxyethanol") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol ethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol monoethyl ether") AnnotationAssertion( "CHEBI:46788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-ethoxyethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyether) AnnotationAssertion( "Any ether carrying a hydroxy group at unspecified position.") AnnotationAssertion(Annotation( "ChEBI") "hydroxyether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyether") SubClassOf( ) SubClassOf( ) # Class: (2-methoxyethanol) AnnotationAssertion( "A hydroxyether that is ethanol substituted by a methoxy group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O2") AnnotationAssertion( "InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3") AnnotationAssertion( "XNWFRZJHXBZDAG-UHFFFAOYSA-N") AnnotationAssertion( "76.09442") AnnotationAssertion( "76.05243") AnnotationAssertion( "COCCO") AnnotationAssertion( "CHEBI:19677") AnnotationAssertion( "CHEBI:44217") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1731074") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109-86-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:109-86-4") AnnotationAssertion( "DrugBank:DB02806") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:81877") AnnotationAssertion( "MetaCyc:2-METHOXYETHANOL") AnnotationAssertion( "PDBeChem:MXE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11354470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24399739") AnnotationAssertion( "PPDB:1639") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1731074") AnnotationAssertion( "Wikipedia:2-Methoxyethanol") AnnotationAssertion(Annotation( "PDBeChem") "2-METHOXYETHANOL") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methoxyethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-hydroxy-2-methoxyethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxyethyl methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "2-methoxy-1-ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "3-oxa-1-butanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HOCH2CH2OCH3") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl cellosolve") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-methoxyethanol") AnnotationAssertion(Annotation( "ChemIDplus") "methyl oxitol") AnnotationAssertion(Annotation( "ChemIDplus") "monomethyl ethylene glycol ether") AnnotationAssertion( "CHEBI:46790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methoxyethanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxypolyether) AnnotationAssertion( "A hydroxyether compound containing more than one ether group.") AnnotationAssertion(Annotation( "ChEBI") "hydroxypolyether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypolyether") SubClassOf( ) SubClassOf( ) # Class: (poly(ethylene glycol)) AnnotationAssertion( "A polymer composed of repeating ethyleneoxy units.") AnnotationAssertion( "0") AnnotationAssertion( "(C2H4O)n.H2O") AnnotationAssertion( "CHEBI:53230") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8197326") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25322-68-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:25322-68-3") AnnotationAssertion( "Wikipedia:Polyethylene_glycol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-hydro-omega-hydroxypoly(oxyethylene)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-ethanediol homopolymer") AnnotationAssertion(Annotation( "ChemIDplus") "Glycols, polyethylene") AnnotationAssertion(Annotation( "ChemIDplus") "Macrogol") AnnotationAssertion(Annotation( "ChEBI") "PEG") AnnotationAssertion(Annotation( "ChemIDplus") "PEG") AnnotationAssertion(Annotation( "SUBMITTER") "PEO") AnnotationAssertion(Annotation( "SUBMITTER") "POE") AnnotationAssertion(Annotation( "ChEBI") "Polyaethylenglykol") AnnotationAssertion(Annotation( "ChEBI") "Polyaethylenglykole") AnnotationAssertion(Annotation( "ChemIDplus") "Polyethylene glycol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,omega-hydroxypoly(ethylene oxide)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-hydro-omega-hydroxypoly(oxyethylene)") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol homopolymer") AnnotationAssertion(Annotation( "ChemIDplus") "ethylene glycol polymer") AnnotationAssertion(Annotation( "SUBMITTER") "poly(ethyleneoxide)") AnnotationAssertion(Annotation( "SUBMITTER") "poly(oxyethylene)") AnnotationAssertion(Annotation( "ChEBI") "polyethylene glycol") AnnotationAssertion(Annotation( "ChEBI") "polyethylene glycols") AnnotationAssertion(Annotation( "SUBMITTER") "polyethylene oxide") AnnotationAssertion(Annotation( "SUBMITTER") "polyoxyethylene") AnnotationAssertion( "CHEBI:46793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(ethylene glycol)") SubClassOf( ) # Class: (diethylene glycol) AnnotationAssertion( "0") AnnotationAssertion( "C4H10O3") AnnotationAssertion( "InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2") AnnotationAssertion( "MTHSVFCYNBDYFN-UHFFFAOYSA-N") AnnotationAssertion( "106.12040") AnnotationAssertion( "106.06299") AnnotationAssertion( "OCCOCCO") AnnotationAssertion( "CHEBI:34700") AnnotationAssertion( "CHEBI:44774") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:969209") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-46-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-46-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-46-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2399") AnnotationAssertion( "KEGG:C14689") AnnotationAssertion( "PDBeChem:PEG") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-oxydiethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diethylene glycol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,5-Dihydroxy-3-oxapentane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,2'-Oxydiethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,2'-dihydroxydiethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "2,2'-oxybisethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(2-hydroxyethoxy)ethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxyethyl ether") AnnotationAssertion(Annotation( "PDBeChem") "DI(HYDROXYETHYL)ETHER") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Diethylenglykol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta,beta'-dihydroxydiethyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(2-hydroxyethyl) ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(beta-hydroxyethyl) ether") AnnotationAssertion( "CHEBI:46807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diethylene glycol") SubClassOf( ) # Class: (1,2,4-oxadiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2,4-oxadiazoles") AnnotationAssertion( "CHEBI:46809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2,4-oxadiazole") SubClassOf( ) # Class: (dofetilide) AnnotationAssertion( "A tertiary amino compound that is N-ethyl-N-methylethanamine substituted by a 4-[(methylsulfonyl)amino]phenoxy and a 4-[(methylsulfonyl)amino]phenyl group at the terminal carbon atoms respectively. It is used as an anti-arrhythmia drug.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27N3O5S2") AnnotationAssertion( "InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3") AnnotationAssertion( "IXTMWRCNAAVVAI-UHFFFAOYSA-N") AnnotationAssertion( "441.56500") AnnotationAssertion( "441.13921") AnnotationAssertion( "CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115256-11-6") AnnotationAssertion( "DrugBank:DB00204") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:942") AnnotationAssertion( "KEGG:C07751") AnnotationAssertion( "KEGG:D00647") AnnotationAssertion( "LINCS:LSM-5925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11326815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25620152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25626340") AnnotationAssertion( "Patent:EP245997") AnnotationAssertion( "Patent:US4959366") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3572833") AnnotationAssertion( "Wikipedia:Dofetilide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dofetilide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{2-[methyl(2-{4-[(methylsulfonyl)amino]phenoxy}ethyl)amino]ethyl}phenyl)methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tikosyn") AnnotationAssertion(Annotation( "ChemIDplus") "beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dofetilida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dofetilide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dofetilidum") AnnotationAssertion( "CHEBI:4681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dofetilide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,3-oxazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-oxazoles") SubClassOf( ) # Class: (dolasetron) AnnotationAssertion( "0") AnnotationAssertion( "C19H20N2O3") AnnotationAssertion( "InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2") AnnotationAssertion( "UKTAZPQNNNJVKR-UHFFFAOYSA-N") AnnotationAssertion( "324.374") AnnotationAssertion( "324.14739") AnnotationAssertion( "O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115956-12-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3931") AnnotationAssertion( "KEGG:C07866") AnnotationAssertion( "KEGG:D07867") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dolasetron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "MDL 73,147EF") AnnotationAssertion(Annotation( "DrugCentral") "anemet") AnnotationAssertion(Annotation( "DrugCentral") "anzemet") AnnotationAssertion(Annotation( "DrugCentral") "anzemet hydrate") AnnotationAssertion(Annotation( "DrugCentral") "dolasetron mesilate") AnnotationAssertion(Annotation( "DrugCentral") "dolasetron mesylate") AnnotationAssertion(Annotation( "DrugCentral") "dolasetron mesylate hydrate") AnnotationAssertion(Annotation( "DrugCentral") "dolasetron methanesulfonate hydrate") AnnotationAssertion( "CHEBI:4682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dolasetron") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzoxadiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxadiazoles") AnnotationAssertion( "CHEBI:46829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxadiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (sarcosinium) AnnotationAssertion( "An alpha-amino-acid cation that is the conjugate acid of sarcosine, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H8NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1") AnnotationAssertion( "FSYKKLYZXJSNPZ-UHFFFAOYSA-O") AnnotationAssertion( "90.10116") AnnotationAssertion( "90.05495") AnnotationAssertion( "[H][N+]([H])(C)CC(O)=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323778") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxy-N-methylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sarcosinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylpiperazines") AnnotationAssertion( "CHEBI:46844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylpiperazine") SubClassOf( ) SubClassOf( ) # Class: (N-alkylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-alkylpiperazines") AnnotationAssertion( "CHEBI:46845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-alkylpiperazine") SubClassOf( ) SubClassOf( ) # Class: (N-iminopiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-iminopiperazines") AnnotationAssertion( "CHEBI:46847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-iminopiperazine") SubClassOf( ) # Class: (N-arylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-arylpiperazines") AnnotationAssertion( "CHEBI:46848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-arylpiperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (piperazinium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperazinium salts") AnnotationAssertion( "CHEBI:46849") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperazinium salt") SubClassOf( ) # Class: (organoammonium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organoammonium salts") AnnotationAssertion( "CHEBI:46850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organoammonium salt") SubClassOf( ) # Class: (N-(2-hydroxyethyl)piperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethyl)piperazines") AnnotationAssertion( "CHEBI:46851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(2-hydroxyethyl)piperazine") SubClassOf( ) SubClassOf( ) # Class: (piperazinecarboxamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperazinecarboxamides") AnnotationAssertion( "CHEBI:46853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperazinecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (polidocanol) AnnotationAssertion( "A hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group.") AnnotationAssertion( "0") AnnotationAssertion( "C30H62O10") AnnotationAssertion( "InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3") AnnotationAssertion( "ONJQDTZCDSESIW-UHFFFAOYSA-N") AnnotationAssertion( "582.80728") AnnotationAssertion( "582.43430") AnnotationAssertion( "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO") AnnotationAssertion( "CHEBI:34927") AnnotationAssertion( "CHEBI:41445") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1895308") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3055-99-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3055-99-0") AnnotationAssertion( "KEGG:C13493") AnnotationAssertion( "PDBeChem:CE9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15288214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19161266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19912070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20348378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20737152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21111641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21290126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21393261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21557180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21818522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21849198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22050766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22230599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22238058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22241291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22309639") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1895308") AnnotationAssertion( "Wikipedia:Polidocanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polidocanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "DODECYL NONA ETHYLENE GLYCOL ETHER") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nonaethylene glycol monododecyl ether") AnnotationAssertion(Annotation( "ChEBI") "nonaethylene glycol monolauryl ether") AnnotationAssertion( "CHEBI:46859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polidocanol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indolyl carboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indolyl carboxylic acids") AnnotationAssertion( "CHEBI:46867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indolyl carboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (alpha-amino acid ester) AnnotationAssertion( "The amino acid ester derivative obtained the formal condensation of an alpha-amino acid with an alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3NO2R2") AnnotationAssertion( "73.051") AnnotationAssertion( "73.01638") AnnotationAssertion( "NC([*])C(=O)O[*]") AnnotationAssertion( "CHEBI:10209") AnnotationAssertion( "CHEBI:13239") AnnotationAssertion( "CHEBI:22441") AnnotationAssertion( "KEGG:C03317") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Amino acid ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino acid esters") AnnotationAssertion( "CHEBI:46874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino acid ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxy group) AnnotationAssertion( "0") AnnotationAssertion( "CHO2") AnnotationAssertion( "45.01744") AnnotationAssertion( "44.99765") AnnotationAssertion( "*C(=O)O") AnnotationAssertion( "CHEBI:23025") AnnotationAssertion( "CHEBI:41420") AnnotationAssertion( "PDBeChem:FMT") AnnotationAssertion(Annotation( "PDBeChem") "CARBOXY GROUP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboxy") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-C(O)OH") AnnotationAssertion(Annotation( "ChEBI") "-CO2H") AnnotationAssertion(Annotation( "IUPAC") "-COOH") AnnotationAssertion(Annotation( "ChEBI") "carboxyl group") AnnotationAssertion( "CHEBI:46883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxy group") SubClassOf( ) # Class: (silicon hydroxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46890") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicon hydroxide") SubClassOf( ) # Class: (lipopeptide) AnnotationAssertion( "A compound consisting of a peptide with attached lipid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19889045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20545290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23131643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23318669") AnnotationAssertion( "Wikipedia:Lipopeptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "LP") AnnotationAssertion(Annotation( "ChEBI") "lipopeptides") AnnotationAssertion( "CHEBI:46895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipopeptide") SubClassOf( ) SubClassOf( ) # Class: (benzothiazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzothiazines") AnnotationAssertion( "CHEBI:46899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-pantothenic acid) AnnotationAssertion( "A pantothenic acid having R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO5") AnnotationAssertion( "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1") AnnotationAssertion( "GHOKWGTUZJEAQD-ZETCQYMHSA-N") AnnotationAssertion( "219.23502") AnnotationAssertion( "219.11067") AnnotationAssertion( "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O") AnnotationAssertion( "CHEBI:18701") AnnotationAssertion( "CHEBI:44679") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1727064") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-83-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-83-4") AnnotationAssertion( "DrugBank:DB01783") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2055") AnnotationAssertion( "FooDB:FDB008322") AnnotationAssertion( "HMDB:HMDB0000210") AnnotationAssertion( "KEGG:C00864") AnnotationAssertion( "KEGG:D07413") AnnotationAssertion( "KNApSAcK:C00001550") AnnotationAssertion( "MetaCyc:PANTOTHENATE") AnnotationAssertion( "PDBeChem:PAU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12664639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13614445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14675432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15065769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15136582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15912738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16042590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17023940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17913047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18186650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19307712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19959891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20451532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21904030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22468352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23727638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27555321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32416962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32979277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5352084") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727064") AnnotationAssertion( "Wikipedia:Pantothenic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(+)-Pantothenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine") AnnotationAssertion(Annotation( "ChemIDplus") "D(+)-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-beta-alanine") AnnotationAssertion(Annotation( "ChEBI") "D-(+)-pantothenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "D-pantothenic acid") AnnotationAssertion(Annotation( "PDBeChem") "N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine") AnnotationAssertion(Annotation( "PDBeChem") "PANTOTHENOIC ACID") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pantothenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "chick antidermatitis factor") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin B5") AnnotationAssertion( "CHEBI:46905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-pantothenic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazotriazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazotriazines") AnnotationAssertion( "CHEBI:46906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazotriazine") SubClassOf( ) SubClassOf( ) # Class: (imidazopyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazopyridines") AnnotationAssertion( "CHEBI:46908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazopyridine") SubClassOf( ) SubClassOf( ) # Class: (ornithinium(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C5H13N2O2") AnnotationAssertion( "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1") AnnotationAssertion( "AHLPHDHHMVZTML-UHFFFAOYSA-O") AnnotationAssertion( "133.16900") AnnotationAssertion( "133.09715") AnnotationAssertion( "[NH3+]CCCC([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-diammoniopentanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ornithinium") AnnotationAssertion(Annotation( "JCBN") "ornithinium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "ornithine monocation") AnnotationAssertion( "CHEBI:46912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornithinium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ornithinium(2+)) AnnotationAssertion( "+2") AnnotationAssertion( "C5H14N2O2") AnnotationAssertion( "InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2") AnnotationAssertion( "AHLPHDHHMVZTML-UHFFFAOYSA-P") AnnotationAssertion( "134.17694") AnnotationAssertion( "134.10443") AnnotationAssertion( "[NH3+]CCCC([NH3+])C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-carboxybutane-1,4-diaminium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ornithinediium") AnnotationAssertion(Annotation( "JCBN") "ornithinium(2+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "ornithine dication") AnnotationAssertion( "CHEBI:46913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornithinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sarcosinate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1") AnnotationAssertion( "FSYKKLYZXJSNPZ-UHFFFAOYSA-M") AnnotationAssertion( "88.08528") AnnotationAssertion( "88.04040") AnnotationAssertion( "CNCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3536300") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:81987") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3536300") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(methylamino)acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sarcosinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sarcosinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vinyl acetate) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3") AnnotationAssertion( "XTXRWKRVRITETP-UHFFFAOYSA-N") AnnotationAssertion( "86.08924") AnnotationAssertion( "86.03678") AnnotationAssertion( "CC(=O)OC=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209327") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4290704") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-05-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:108-05-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-05-4") AnnotationAssertion( "KEGG:C19309") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethenyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "vinyl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-acetoxyethylene") AnnotationAssertion(Annotation( "ChEBI") "Essigsaeurevinylester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Vinylacetat") AnnotationAssertion(Annotation( "ChEBI") "Vinylazetat") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetic acid ethenyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "acetic acid vinyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "acetoxyethene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethenyl ethanoate") AnnotationAssertion(Annotation( "ChemIDplus") "vinyl ethanoate") AnnotationAssertion( "CHEBI:46916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinyl acetate") SubClassOf( ) # Class: (N-carbonylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-carbonylpiperazines") AnnotationAssertion( "CHEBI:46917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-carbonylpiperazine") SubClassOf( ) # Class: (N-sulfonylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-sulfonylpiperazines") AnnotationAssertion( "CHEBI:46918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-sulfonylpiperazine") SubClassOf( ) SubClassOf( ) # Class: (N-carbamoylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-carbamoylpiperazines") AnnotationAssertion( "CHEBI:46919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-carbamoylpiperazine") SubClassOf( ) SubClassOf( ) # Class: (N-methylpiperazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-methylpiperazines") AnnotationAssertion( "CHEBI:46920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methylpiperazine") SubClassOf( ) SubClassOf( ) # Class: (indolecarboxamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indolecarboxamides") AnnotationAssertion( "CHEBI:46921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indolecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (capsaicinoid) AnnotationAssertion( "A family of aromatic fatty amides produced as secondary metabolites by chilli peppers.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "capsaicinoids") AnnotationAssertion( "CHEBI:46931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "capsaicinoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonivamide) AnnotationAssertion( "A capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO3") AnnotationAssertion( "InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)") AnnotationAssertion( "RGOVYLWUIBMPGK-UHFFFAOYSA-N") AnnotationAssertion( "293.40122") AnnotationAssertion( "293.19909") AnnotationAssertion( "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2144300") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2444-46-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2144300") AnnotationAssertion( "Wikipedia:Nonivamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-hydroxy-3-methoxybenzyl)nonanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxymethoxybenzyl pelargonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Nonanoyl vanillylamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vanillylnonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vanillylpelargonamide") AnnotationAssertion(Annotation( "ChemIDplus") "Pelargonyl vanillylamide") AnnotationAssertion(Annotation( "ChemIDplus") "Pseudocapsaicin") AnnotationAssertion(Annotation( "ChemIDplus") "Vanillyl-N-nonylamide") AnnotationAssertion( "CHEBI:46936") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonivamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indolyl carboxylate ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indolyl carboxylate esters") AnnotationAssertion( "CHEBI:46939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indolyl carboxylate ester") SubClassOf( ) SubClassOf( ) # Class: (indanes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indanes") SubClassOf( ) # Class: (oxanes) AnnotationAssertion( "Any organic heteromonocyclic compoundthat is oxane or its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydropyrans") AnnotationAssertion( "CHEBI:46942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxanes") SubClassOf( ) SubClassOf( ) # Class: (oxazinane) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxazinanes") AnnotationAssertion( "CHEBI:46952") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazinane") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (anthracenes) AnnotationAssertion( "Compounds containing an anthracene skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracenes") SubClassOf( ) SubClassOf( ) # Class: (thiazolopyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazolopyridines") AnnotationAssertion( "CHEBI:46956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolopyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (N-acylazetidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylazetidines") AnnotationAssertion( "CHEBI:46959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylazetidine") SubClassOf( ) SubClassOf( ) # Class: (phytosphingosine) AnnotationAssertion( "0") AnnotationAssertion( "C18H39NO3") AnnotationAssertion( "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1") AnnotationAssertion( "AERBNCYCJBRYDG-KSZLIROESA-N") AnnotationAssertion( "317.50720") AnnotationAssertion( "317.29299") AnnotationAssertion( "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO") AnnotationAssertion( "CHEBI:26123") AnnotationAssertion( "CHEBI:31999") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1725301") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:554-62-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:554-62-1") AnnotationAssertion( "KEGG:C12144") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMSP01030001") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S,4R)-2-aminooctadecane-1,3,4-triol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phytosphingosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-D-Hydroxysphinganine") AnnotationAssertion(Annotation( "UniProt") "4-R-hydroxyoctadecasphinganine") AnnotationAssertion( "CHEBI:46961") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytosphingosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-aminooctadecene-1,3-diol) AnnotationAssertion( "An aminodiol composed of any octadecene having hydroxy functional groups at positions 1 and 3 and an amino substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "299.493") AnnotationAssertion( "299.28243") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminooctadecene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-aminooctadecene-1,3-diols") AnnotationAssertion( "CHEBI:46963") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-aminooctadecene-1,3-diol") SubClassOf( ) SubClassOf( ) # Class: (2-aminooctadec-4-ene-1,3-diol) AnnotationAssertion( "A 2-aminooctadecene-1,3-diol having its double bond at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3") AnnotationAssertion( "WWUZIQQURGPMPG-UHFFFAOYSA-N") AnnotationAssertion( "299.49192") AnnotationAssertion( "299.28243") AnnotationAssertion( "[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-aminooctadec-4-ene-1,3-diols") AnnotationAssertion( "CHEBI:46964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-aminooctadec-4-ene-1,3-diol") SubClassOf( ) # Class: ((2R,3S)-2-aminooctadec-4-ene-1,3-diol) AnnotationAssertion( "A 2-aminooctadec-4-ene-1,3-diol having (2R,3S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1") AnnotationAssertion( "WWUZIQQURGPMPG-MSOLQXFVSA-N") AnnotationAssertion( "299.49192") AnnotationAssertion( "299.28243") AnnotationAssertion( "[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8112208") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8112208") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S)-2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,3S)-2-aminooctadec-4-ene-1,3-diol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-erythro-sphingosine) AnnotationAssertion( "A (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry.") AnnotationAssertion( "0") AnnotationAssertion( "C18H37NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1") AnnotationAssertion( "WWUZIQQURGPMPG-MCXRAWCPSA-N") AnnotationAssertion( "299.49190") AnnotationAssertion( "299.28243") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H](N)CO") AnnotationAssertion( "CHEBI:78744") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4352185") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6036-75-5") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10777443") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S,4E)-2-aminooctadec-4-ene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L-Erythro-c18-sphingosine") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-sphing-4-enine") AnnotationAssertion( "CHEBI:46967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-erythro-sphingosine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-aminooctadecane-1,3-diol) AnnotationAssertion( "An aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C18H39NO2") AnnotationAssertion( "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3") AnnotationAssertion( "OTKJDMGTUTTYMP-UHFFFAOYSA-N") AnnotationAssertion( "301.50780") AnnotationAssertion( "301.29808") AnnotationAssertion( "CCCCCCCCCCCCCCCC(O)C(N)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1772584") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminooctadecane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-amino-1,3-octadecanediol") AnnotationAssertion( "CHEBI:46968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-aminooctadecane-1,3-diol") SubClassOf( ) SubClassOf( ) # Class: (benzoxazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxazines") AnnotationAssertion( "CHEBI:46969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (1,3-thiazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-thiazines") AnnotationAssertion( "CHEBI:46975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-thiazine") SubClassOf( ) # Class: (thienothiazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thienothiazines") AnnotationAssertion( "CHEBI:46977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thienothiazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (azepanes) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:46986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azepanes") SubClassOf( ) SubClassOf( ) # Class: (L-ribose) AnnotationAssertion( "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in L-glyceraldehyde.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "150.130") AnnotationAssertion( "150.05282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-ribo-pentose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-ribose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "L-Rib") AnnotationAssertion( "CHEBI:46997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-ribose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribofuranose) AnnotationAssertion( "A cyclic ribose having a 5-membered tetrahydrofuran ring; the predominant (C3'-endo) form of the two cyclic structures (the other is the \"C2'-endo\" form, having a 6-membered ring) adopted by ribose in aqueous solution.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ribofuranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol") AnnotationAssertion( "CHEBI:46998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribofuranose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-ribofuranose) AnnotationAssertion( "An ribofuranose having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1") AnnotationAssertion( "HMFHBZSHGGEWLO-OWMBCFKOSA-N") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904879") AnnotationAssertion( "GlyGen:G85582BO") AnnotationAssertion( "GlyTouCan:G85582BO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-ribofuranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a111h-1x_1-4]/1/") AnnotationAssertion( "CHEBI:47000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-ribofuranose") SubClassOf( ) SubClassOf( ) # Class: (beta-D-ribose) AnnotationAssertion( "A D-ribofuranose in which the anomeric centre has beta-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1") AnnotationAssertion( "HMFHBZSHGGEWLO-TXICZTDVSA-N") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:41023") AnnotationAssertion( "CHEBI:47001") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722194") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4291150") AnnotationAssertion( "GlyGen:G15255MA") AnnotationAssertion( "GlyTouCan:G15255MA") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:396976") AnnotationAssertion( "KEGG:C16639") AnnotationAssertion( "PDBeChem:BDR") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1722194") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-ribofuranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "BETA-D-RIBOFURANOSYL") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a222h-1b_1-4]/1/") AnnotationAssertion(Annotation( "JCBN") "beta-D-Rib") AnnotationAssertion(Annotation( "UniProt") "beta-D-ribofuranose") AnnotationAssertion( "CHEBI:47002") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-D-ribose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leucine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of leucine by a heteroatom. The definition normally excludes peptides containing leucine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:47003") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucine derivative") SubClassOf( ) # Class: (beta-L-ribose) AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1") AnnotationAssertion( "HMFHBZSHGGEWLO-FCAWWPLPSA-N") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904882") AnnotationAssertion( "GlyGen:G69976ZM") AnnotationAssertion( "GlyTouCan:G69976ZM") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-L-ribofuranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a111h-1b_1-4]/1/") AnnotationAssertion(Annotation( "JCBN") "beta-L-Rib") AnnotationAssertion( "CHEBI:47005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-L-ribose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-ribofuranose) AnnotationAssertion( "A ribofuranose having D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O5") AnnotationAssertion( "InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1") AnnotationAssertion( "HMFHBZSHGGEWLO-SOOFDHNKSA-N") AnnotationAssertion( "150.12990") AnnotationAssertion( "150.05282") AnnotationAssertion( "OC[C@H]1OC(O)[C@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:4233") AnnotationAssertion( "CHEBI:46999") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1904878") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-69-1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:613-83-2") AnnotationAssertion( "GlyGen:G31080DL") AnnotationAssertion( "GlyTouCan:G31080DL") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:364108") AnnotationAssertion( "KEGG:C00121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9506998") AnnotationAssertion( "Patent:US2152662") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1904878") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-ribofuranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Ribose") AnnotationAssertion(Annotation( "UniProt") "D-ribose") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/1,1,0/[a222h-1x_1-4]/1/") AnnotationAssertion(Annotation( "ChemIDplus") "ribose") AnnotationAssertion( "CHEBI:47013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-ribofuranose") SubClassOf( ) SubClassOf( ) # Class: (tetrahydrofuranone) AnnotationAssertion( "Any oxolane having an oxo- substituent at any position on the tetrahydrofuran ring.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6047194") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofuranones") AnnotationAssertion( "CHEBI:47016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofuranone") SubClassOf( ) # Class: (tetrahydrofuranol) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofuranols") AnnotationAssertion( "CHEBI:47017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofuranol") SubClassOf( ) # Class: (monohydroxytetrahydrofuran) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monohydroxytetrahydrofurans") AnnotationAssertion( "CHEBI:47018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxytetrahydrofuran") SubClassOf( ) # Class: (dihydroxytetrahydrofuran) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxytetrahydrofurans") AnnotationAssertion( "CHEBI:47019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxytetrahydrofuran") SubClassOf( ) # Class: (dorzolamide) AnnotationAssertion( "5,6-Dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide in which hydrogens at the 4 and 6 positions are substituted by ethylamino and methyl groups, respectively (4S, trans-configuration). A carbonic anhydrase inhibitor, it is used as the hydrochloride in ophthalmic solutions to lower increased intraocular pressure in the treatment of open-angle glaucoma and ocular hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O4S3") AnnotationAssertion( "InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1") AnnotationAssertion( "IAVUPMFITXYVAF-XPUUQOCRSA-N") AnnotationAssertion( "324.44000") AnnotationAssertion( "324.02722") AnnotationAssertion( "CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O") AnnotationAssertion( "CHEBI:101089") AnnotationAssertion( "CHEBI:105798") AnnotationAssertion( "CHEBI:42295") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5910880") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120279-96-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120279-96-1") AnnotationAssertion( "DrugBank:DB00869") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:949") AnnotationAssertion( "KEGG:C06969") AnnotationAssertion( "KEGG:D07871") AnnotationAssertion( "LINCS:LSM-5597") AnnotationAssertion( "PDBeChem:ETS") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10762051") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11229775") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11425561") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11906288") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14611846") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14684332") AnnotationAssertion( "Patent:EP296879") AnnotationAssertion( "Patent:US4797413") AnnotationAssertion( "Wikipedia:Dorzolamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide") AnnotationAssertion(Annotation( "ChEMBL") "DORZOLAMIDE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dorzolamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(4S,6S)-4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide") AnnotationAssertion(Annotation( "ChEBI") "(4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide") AnnotationAssertion(Annotation( "PDBeChem") "(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE") AnnotationAssertion(Annotation( "ChEMBL") "4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3-b]thiopyran-2-sulfonic acid amide") AnnotationAssertion(Annotation( "ChEMBL") "4-ethylamino-6-methyl-7,7-dioxo-4,5,6,7-tetrahydro-7lambda6-thieno[2,3-b]thiopyran-2-sulfonic acid amide") AnnotationAssertion(Annotation( "ChemIDplus") "4S,6S-dorzolamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dorzolamide") AnnotationAssertion( "CHEBI:4702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dorzolamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrahydrofuryl ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofuryl esters") AnnotationAssertion( "CHEBI:47020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofuryl ester") SubClassOf( ) # Class: (hydroxycalciol) AnnotationAssertion(Annotation( "ChEBI") "hydroxycalciol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxycalciols") AnnotationAssertion(Annotation( "ChEBI") "hydroxycholecalciferol") AnnotationAssertion(Annotation( "ChEBI") "hydroxycholecalciferols") AnnotationAssertion( "CHEBI:47042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxycalciol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxacurium) AnnotationAssertion( "A mixture of the (1R,2S,1'S,2'R), (1R,2S,1'R,2'S) and (1S,2R,1'S,2'R) stereoisomers (a meso isomer and two enantiomers, respectively) of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium], all of which are in a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. A competitive neuromuscular blocker, the chloride salt is used to provide muscle relaxation in general anaesthesia and to facilitate mechanical ventilation in patients in intensive care.") AnnotationAssertion( "0") AnnotationAssertion( "C56H78N2O16") AnnotationAssertion( "1035.224") AnnotationAssertion( "1034.53513") AnnotationAssertion( "KEGG:C07549") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doxacurium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1), mixture with (+-)-(1R*,2S*;1R*,2S*)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)") AnnotationAssertion( "CHEBI:4706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxacurium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxazosin) AnnotationAssertion( "A member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C23H25N5O5") AnnotationAssertion( "InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)") AnnotationAssertion( "RUZYUOTYCVRMRZ-UHFFFAOYSA-N") AnnotationAssertion( "451.47510") AnnotationAssertion( "451.18557") AnnotationAssertion( "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:731849") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74191-85-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74191-85-8") AnnotationAssertion( "DrugBank:DB00590") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:954") AnnotationAssertion( "HMDB:HMDB0014728") AnnotationAssertion( "KEGG:C06970") AnnotationAssertion( "KEGG:D07874") AnnotationAssertion( "LINCS:LSM-4335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17171413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18559700") AnnotationAssertion( "Patent:DE2847623") AnnotationAssertion( "Patent:US4188390") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:731849") AnnotationAssertion( "Wikipedia:Doxazosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doxazosin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxazosin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxazosina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxazosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxazosinum") AnnotationAssertion( "CHEBI:4708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxazosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lonafarnib) AnnotationAssertion( "A 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C27H31Br2ClN4O2") AnnotationAssertion( "InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1") AnnotationAssertion( "DHMTURDWPRKSOA-RUZDIDTESA-N") AnnotationAssertion( "638.822") AnnotationAssertion( "636.05023") AnnotationAssertion( "C=12CCC=3C=C(C=C(C3[C@H](C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:193275-84-2") AnnotationAssertion( "KEGG:D04768") AnnotationAssertion( "PDBeChem:336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10379665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11120601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16732721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17966839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22620979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23897869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25853815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26033044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26189433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26189435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9810004") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8244925") AnnotationAssertion( "Wikipedia:Lonafarnib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SCH 66336") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lonafarnib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lonafarnibum") AnnotationAssertion( "CHEBI:47097") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lonafarnib") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxepin) AnnotationAssertion( "A dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21NO") AnnotationAssertion( "InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3") AnnotationAssertion( "ODQWQRRAPPTVAG-UHFFFAOYSA-N") AnnotationAssertion( "279.37618") AnnotationAssertion( "279.16231") AnnotationAssertion( "[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1348849") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1668-19-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1668-19-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1668-19-5") AnnotationAssertion( "DrugBank:DB01142") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:956") AnnotationAssertion( "HMDB:HMDB0015273") AnnotationAssertion( "KEGG:C06971") AnnotationAssertion( "KEGG:D07875") AnnotationAssertion( "LINCS:LSM-2803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15014590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19357442") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1348849") AnnotationAssertion( "Wikipedia:Doxepin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doxepin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine") AnnotationAssertion( "CHEBI:4710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxepin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxercalciferol) AnnotationAssertion( "A hydroxy seco-steroid and synthetic vitamin D2 analogue that undergoes metabolic activation in vivo to form 1alpha,25-dihydroxyvitamin D2 (1alpha,25-(OH)2D2), a naturally occurring, biologically active form of vitamin D2. It is used to treat secondary hyperparathyroidism, a condition in which the body produces excess parathyroid hormone (PTH; a natural substance needed to control the amount of calcium in the blood) in certain people with chronic kidney disease.") AnnotationAssertion( "0") AnnotationAssertion( "C28H44O2") AnnotationAssertion( "InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1") AnnotationAssertion( "HKXBNHCUPKIYDM-CGMHZMFXSA-N") AnnotationAssertion( "412.649") AnnotationAssertion( "412.33413") AnnotationAssertion( "C1[C@]2([C@](/C(=C/C=C/3\\C([C@H](C[C@@H](C3)O)O)=C)/CC1)(CC[C@@]2([C@H](C)/C=C/[C@@H](C(C)C)C)[H])[H])C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54573-75-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54573-75-0") AnnotationAssertion( "DrugBank:DB06410") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:957") AnnotationAssertion( "KEGG:C08211") AnnotationAssertion( "KEGG:D01009") AnnotationAssertion( "PDBeChem:V2H") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12227689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12834181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17603751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21155068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21849802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22123370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23780943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25774916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28586017") AnnotationAssertion( "Wikipedia:Doxercalciferol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1alpha-hydroxyergocalciferol") AnnotationAssertion(Annotation( "ChEBI") "1alpha-hydroxyvitamin D2") AnnotationAssertion(Annotation( "UniProt") "1alpha-hydroxyvitamin D2") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Hectorol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxercalciferol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxercalciferol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxercalciferolum") AnnotationAssertion( "CHEBI:4712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxercalciferol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (droperidol) AnnotationAssertion( "An organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22FN3O2") AnnotationAssertion( "InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)") AnnotationAssertion( "RMEDXOLNCUSCGS-UHFFFAOYSA-N") AnnotationAssertion( "379.42740") AnnotationAssertion( "379.16961") AnnotationAssertion( "Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O") AnnotationAssertion( "CHEBI:252751") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:579168") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:548-73-2") AnnotationAssertion( "DrugBank:DB00450") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:966") AnnotationAssertion( "KEGG:D00308") AnnotationAssertion( "LINCS:LSM-4193") AnnotationAssertion( "Patent:US3161645") AnnotationAssertion( "Wikipedia:Droperidol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(1-(3-(p-fluorobenzoyl)propyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone") AnnotationAssertion(Annotation( "ChemIDplus") "1-(1-(4-(p-fluorophenyl)-4-oxobutyl)-1,2,3,6-tetrahydro-4-pyridyl)-2-benzimidazolinone") AnnotationAssertion(Annotation( "ChEMBL") "1-{1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1,3-dihydro-benzoimidazol-2-one") AnnotationAssertion(Annotation( "ChEMBL") "1-{1-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3,6-tetrahydro-4-pyridinyl}-2,3-dihydro-1H-benzo[d]imidazol-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "droperidol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "droperidolum") AnnotationAssertion( "CHEBI:4717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "droperidol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imipenem) AnnotationAssertion( "A broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17N3O4S") AnnotationAssertion( "InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1") AnnotationAssertion( "ZSKVGTPCRGIANV-ZXFLCMHBSA-N") AnnotationAssertion( "299.34720") AnnotationAssertion( "299.09398") AnnotationAssertion( "[H]C(=N)NCCSC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])C1)C(O)=O") AnnotationAssertion( "CHEBI:5879") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:434624") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64221-86-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64221-86-9") AnnotationAssertion( "DrugBank:DB01598") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1426") AnnotationAssertion( "KEGG:C06665") AnnotationAssertion( "KEGG:D04515") AnnotationAssertion( "LINCS:LSM-6568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17361077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24112243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24247132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2457043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24903189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25216543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25351714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:BE848545") AnnotationAssertion( "Patent:US4194047") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:434624") AnnotationAssertion( "Wikipedia:Imipenem") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-({2-[(iminomethyl)amino]ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Imipenem") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Imipenem anhydrous") AnnotationAssertion(Annotation( "Patent") "N-formimidoyl thienamycin") AnnotationAssertion(Annotation( "ChemIDplus") "N-formimidoylthienamycin") AnnotationAssertion(Annotation( "ChemIDplus") "imipenemum") AnnotationAssertion( "CHEBI:471744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imipenem") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dyclonine) AnnotationAssertion( "N-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H27NO2") AnnotationAssertion( "InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3") AnnotationAssertion( "BZEWSEKUUPWQDQ-UHFFFAOYSA-N") AnnotationAssertion( "289.41250") AnnotationAssertion( "289.20418") AnnotationAssertion( "CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:224037") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:586-60-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:586-60-7") AnnotationAssertion( "DrugBank:DB00645") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:974") AnnotationAssertion( "KEGG:D07881") AnnotationAssertion( "LINCS:LSM-5801") AnnotationAssertion( "Wikipedia:Dyclonine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(4-butoxyphenyl)-3-(1-piperidinyl)-1-propanone") AnnotationAssertion(Annotation( "ChEBI") "2-(1-piperidyl)ethyl p-butoxyphenyl ketone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-piperidino-4'-butoxypropiophenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4'-butoxy-3-piperidinopropiophenone") AnnotationAssertion(Annotation( "ChEBI") "4-butoxy-beta-piperidinopropiophenone") AnnotationAssertion(Annotation( "ChEBI") "4-n-butoxy-beta-(1-piperidyl)propiophenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclonina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dyclonine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dycloninum") AnnotationAssertion( "CHEBI:4724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dyclonine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefixime) AnnotationAssertion( "A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections.") AnnotationAssertion( "0") AnnotationAssertion( "C16H15N5O7S2") AnnotationAssertion( "InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1") AnnotationAssertion( "OKBVVJOGVLARMR-QSWIMTSFSA-N") AnnotationAssertion( "453.45000") AnnotationAssertion( "453.04129") AnnotationAssertion( "[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:3487") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6025058") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79350-37-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79350-37-1") AnnotationAssertion( "DrugBank:DB00671") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:537") AnnotationAssertion( "KEGG:C06881") AnnotationAssertion( "KEGG:D00258") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17116681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:EP30630") AnnotationAssertion( "Patent:US4409214") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido}-3-ethenyl-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-cefixim") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefixima") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefixime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefiximum") AnnotationAssertion( "CHEBI:472657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefixime") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dyphylline) AnnotationAssertion( "An oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N4O4") AnnotationAssertion( "InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3") AnnotationAssertion( "KSCFJBIXMNOVSH-UHFFFAOYSA-N") AnnotationAssertion( "254.24260") AnnotationAssertion( "254.10150") AnnotationAssertion( "Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O") AnnotationAssertion( "CHEBI:681819") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:284563") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:479-18-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:479-18-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:479-18-5") AnnotationAssertion( "DrugBank:DB00651") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:976") AnnotationAssertion( "HMDB:HMDB0014789") AnnotationAssertion( "KEGG:C07819") AnnotationAssertion( "KEGG:D00691") AnnotationAssertion( "KNApSAcK:C00030143") AnnotationAssertion( "LINCS:LSM-4299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2886621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3361424") AnnotationAssertion( "Patent:US2575344") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:284563") AnnotationAssertion( "Wikipedia:Dyphylline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dyphylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-7-(2,3-dihydroxypropyl)theophylline") AnnotationAssertion(Annotation( "ChEBI") "(+-)-diprophylline") AnnotationAssertion(Annotation( "ChEBI") "(+-)-dyphylline") AnnotationAssertion(Annotation( "ChemIDplus") "(1,2-dihydroxy-3-propyl)thiophyllin") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine") AnnotationAssertion(Annotation( "ChemIDplus") "7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione") AnnotationAssertion(Annotation( "ChemIDplus") "7-(2,3-dihydroxypropyl)theophylline") AnnotationAssertion(Annotation( "ChemIDplus") "7-(beta,gamma-dihydroxypropyl)theophylline") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydroxypropyl theopylin") AnnotationAssertion(Annotation( "ChEMBL") "Diprophylline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diprophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diprofilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "diprophylline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diprophylline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diprophyllinum") AnnotationAssertion( "CHEBI:4728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dyphylline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ouabain) AnnotationAssertion( "A steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus.") AnnotationAssertion( "0") AnnotationAssertion( "C29H44O12") AnnotationAssertion( "InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1") AnnotationAssertion( "LPMXVESGRSUGHW-HBYQJFLCSA-N") AnnotationAssertion( "584.65250") AnnotationAssertion( "584.28328") AnnotationAssertion( "[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:44461") AnnotationAssertion( "CHEBI:7805") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:101712") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:630-60-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:630-60-4") AnnotationAssertion( "DrugBank:DB01092") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2004") AnnotationAssertion( "FooDB:FDB005482") AnnotationAssertion( "HMDB:HMDB0015224") AnnotationAssertion( "KEGG:C01443") AnnotationAssertion( "KEGG:D00112") AnnotationAssertion( "KNApSAcK:C00003633") AnnotationAssertion( "LINCS:LSM-2781") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST01120022") AnnotationAssertion( "PDBeChem:OBN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1316269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16529963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20372980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31075189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31170971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31548455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31986323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32326025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32368275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32488807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32569558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9872395") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101712") AnnotationAssertion( "Wikipedia:Ouabain") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(6-deoxy-alpha-L-mannopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ouabain") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "G-Strophanthin") AnnotationAssertion(Annotation( "DrugBank") "Ouabagenin L-Rhamnoside") AnnotationAssertion(Annotation( "ChemIDplus") "Ouabagenin-L-rhamnosid") AnnotationAssertion(Annotation( "ChemIDplus") "Ouabain anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Ouabaine") AnnotationAssertion(Annotation( "ChemIDplus") "Oubain") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Strodival") AnnotationAssertion( "CHEBI:472805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ouabain") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethylenediaminetetraacetic acid) AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O8") AnnotationAssertion( "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)") AnnotationAssertion( "KCXVZYZYPLLWCC-UHFFFAOYSA-N") AnnotationAssertion( "292.244") AnnotationAssertion( "292.09067") AnnotationAssertion( "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O") AnnotationAssertion( "CHEBI:42189") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-00-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-00-4") AnnotationAssertion( "Chemspider:5826") AnnotationAssertion( "DrugBank:DB00974") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:987") AnnotationAssertion( "HMDB:HMDB0015109") AnnotationAssertion( "KEGG:C00284") AnnotationAssertion( "KEGG:D00052") AnnotationAssertion( "KNApSAcK:C00062378") AnnotationAssertion( "PDBeChem:EDT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33351441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34135967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34152137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34277313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34370848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34481414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35006635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35305029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35343279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35859250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35936934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35964552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36187868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36200920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36229181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36265367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36297869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36314569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36348502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36540522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36566396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36597320") AnnotationAssertion( "PPDB:1337") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1716295") AnnotationAssertion( "Wikipedia:Ethylenediaminetetraacetic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(ethane-1,2-diyldinitrilo)tetraacetic acid") AnnotationAssertion(Annotation( "IUPAC") "ethylenediaminetetraacetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(ethylenedinitrilo)tetraacetic acid") AnnotationAssertion(Annotation( "ChEBI") "2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetraacetic acid") AnnotationAssertion(Annotation( "PDBeChem") "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid") AnnotationAssertion(Annotation( "ChEBI") "2-([2-[bis(carboxymethyl)amino]ethyl](carboxymethyl)amino)acetic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "EDTA") AnnotationAssertion(Annotation( "ChEBI") "EDTA (chelating agent)") AnnotationAssertion(Annotation( "IUPAC") "H4edta") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)") AnnotationAssertion(Annotation( "ChEBI") "N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine]") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide edetique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido edetico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum edeticum") AnnotationAssertion(Annotation( "ChEBI") "edathamil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "edetic acid") AnnotationAssertion(Annotation( "ChEBI") "ethylene-N,N'-biscarboxymethyl-N,N'-diglycine") AnnotationAssertion(Annotation( "ChEBI") "ethylenediamine-N,N,N',N'-tetraacetic acid") AnnotationAssertion(Annotation( "ChEBI") "ethylenedinitrilotetraacetic acid") AnnotationAssertion(Annotation( "PDBeChem") "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID") AnnotationAssertion( "CHEBI:4735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylenediaminetetraacetic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diclofenac) AnnotationAssertion( "A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C14H11Cl2NO2") AnnotationAssertion( "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)") AnnotationAssertion( "DCOPUUMXTXDBNB-UHFFFAOYSA-N") AnnotationAssertion( "296.150") AnnotationAssertion( "295.01668") AnnotationAssertion( "C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl") AnnotationAssertion( "CHEBI:4507") AnnotationAssertion( "CHEBI:47380") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2146636") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15307-86-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15307-86-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15307-86-5") AnnotationAssertion( "DrugBank:DB00586") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:865") AnnotationAssertion( "HMDB:HMDB0014724") AnnotationAssertion( "KEGG:C01690") AnnotationAssertion( "KEGG:D07816") AnnotationAssertion( "LINCS:LSM-2160") AnnotationAssertion( "PDBeChem:DIF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11322639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1502708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23777257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27967303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7838674") AnnotationAssertion( "Patent:NL6604752") AnnotationAssertion( "Patent:US3558690") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2146636") AnnotationAssertion( "VSDB:1933") AnnotationAssertion( "Wikipedia:Diclofenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diclofenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-((2,6-dichlorophenyl)amino)benzeneacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[2-(2,6-dichloroanilino)phenyl]acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclofenac") AnnotationAssertion(Annotation( "ChemIDplus") "diclofenac acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclofenaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diclofenacum") AnnotationAssertion(Annotation( "DrugCentral") "diclofenamic acid") AnnotationAssertion( "CHEBI:47381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diclofenac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (entecavir (anhydrous)) AnnotationAssertion( "Guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B.") AnnotationAssertion( "0") AnnotationAssertion( "C12H15N5O3") AnnotationAssertion( "InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1") AnnotationAssertion( "QDGZDCVAUDNJFG-FXQIFTODSA-N") AnnotationAssertion( "277.27920") AnnotationAssertion( "277.11749") AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7692760") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142217-69-4") AnnotationAssertion( "DrugBank:DB00442") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1019") AnnotationAssertion( "KEGG:D07896") AnnotationAssertion( "LINCS:LSM-5258") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "entecavir") AnnotationAssertion( "CHEBI:473990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "entecavir (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nystatin A1) AnnotationAssertion( "A polyene macrolide antibiotic; part of the nystatin complex produced by several Streptomyces species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species.") AnnotationAssertion( "0") AnnotationAssertion( "C47H75NO17") AnnotationAssertion( "InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1") AnnotationAssertion( "VQOXZBDYSJBXMA-NQTDYLQESA-N") AnnotationAssertion( "926.107") AnnotationAssertion( "925.50350") AnnotationAssertion( "[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\\C=C\\C=C\\C=C\\C=C\\CC\\C=C\\C=C\\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2") AnnotationAssertion( "CHEBI:31926") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:12153125") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34786-70-4") AnnotationAssertion( "HMDB:HMDB0242564") AnnotationAssertion( "KEGG:C12155") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK06000004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1086913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12230565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15034898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19362643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2010357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24231162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24924305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25082221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26233316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27379602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28488115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28555391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30206268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31924510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32038598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33932153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34275291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34938275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6331301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9188800") AnnotationAssertion( "VSDB:2985") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "nystatin A1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:473992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nystatin A1") SubClassOf( ) # Class: (Eburnamonine) AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2O") AnnotationAssertion( "InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1") AnnotationAssertion( "WYJAPUKIYAZSEM-MOPGFXCFSA-N") AnnotationAssertion( "294.391") AnnotationAssertion( "294.17321") AnnotationAssertion( "CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41") AnnotationAssertion(Annotation( "DrugCentral") "CAS:474-00-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4880-88-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2824") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3170") AnnotationAssertion( "KEGG:C09149") AnnotationAssertion( "KEGG:D08676") AnnotationAssertion( "KNApSAcK:C00001714") AnnotationAssertion( "LINCS:LSM-2891") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eburnamonine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+)-Eburnamonine") AnnotationAssertion(Annotation( "DrugCentral") "(+)-Vincamone") AnnotationAssertion(Annotation( "DrugCentral") "(+)-cis-Eburnamonine") AnnotationAssertion(Annotation( "DrugCentral") "(-)-Vincamone") AnnotationAssertion(Annotation( "DrugCentral") "(-)-cis-Eburnamonine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vinburnine") AnnotationAssertion(Annotation( "DrugCentral") "cervoxan") AnnotationAssertion(Annotation( "DrugCentral") "d-Eburnamonine") AnnotationAssertion(Annotation( "DrugCentral") "eburnamonine monohydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "eburnamonine phosphate") AnnotationAssertion(Annotation( "DrugCentral") "l-Eburnamonine") AnnotationAssertion(Annotation( "DrugCentral") "vincamone") AnnotationAssertion( "CHEBI:4740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Eburnamonine") SubClassOf( ) # Class: (dirithromycin) AnnotationAssertion( "The hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C42H78N2O14") AnnotationAssertion( "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1") AnnotationAssertion( "WLOHNSSYAXHWNR-DWIOZXRMSA-N") AnnotationAssertion( "835.07370") AnnotationAssertion( "834.54531") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4225019") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62013-04-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:62013-04-1") AnnotationAssertion( "DrugBank:DB00954") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:925") AnnotationAssertion( "KEGG:D03865") AnnotationAssertion( "LINCS:LSM-5636") AnnotationAssertion( "Patent:BE840431") AnnotationAssertion( "Patent:US4048306") AnnotationAssertion( "Wikipedia:Dirithromycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadec-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside") AnnotationAssertion(Annotation( "ChEMBL") "dirithromycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(9S)-9-deoxo-11-deoxy-9,11-(imino((1R)-2-(2-methoxyethoxy)ethylidene)oxy)erythromycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dirithromycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dirithromycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dirithromycinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diritromicina") AnnotationAssertion( "CHEBI:474014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dirithromycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefazolin) AnnotationAssertion( "A first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C14H14N8O4S3") AnnotationAssertion( "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1") AnnotationAssertion( "MLYYVTUWGNIJIB-BXKDBHETSA-N") AnnotationAssertion( "454.511") AnnotationAssertion( "454.03001") AnnotationAssertion( "[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]") AnnotationAssertion( "CHEBI:3482") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4169371") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25953-19-9") AnnotationAssertion(Annotation( "DrugBank") "CAS:25953-19-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25953-19-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:25953-19-9") AnnotationAssertion( "DrugBank:DB01327") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:530") AnnotationAssertion( "HMDB:HMDB0015422") AnnotationAssertion( "KEGG:C06880") AnnotationAssertion( "KEGG:D02299") AnnotationAssertion( "LINCS:LSM-34744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22011388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23702270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24462449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6176550") AnnotationAssertion( "Patent:US3516997") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4169371") AnnotationAssertion( "VSDB:1910") AnnotationAssertion( "Wikipedia:Cefazolin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "CEZ") AnnotationAssertion(Annotation( "ChemIDplus") "Cefamezin") AnnotationAssertion(Annotation( "ChemIDplus") "Cephamezine") AnnotationAssertion(Annotation( "ChemIDplus") "Cephazolidin") AnnotationAssertion(Annotation( "ChemIDplus") "Cephazolin") AnnotationAssertion(Annotation( "ChemIDplus") "Cephazoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefazolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefazolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefazoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefazolinum") AnnotationAssertion( "CHEBI:474053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefazolin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (caspofungin) AnnotationAssertion( "A semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall.") AnnotationAssertion( "0") AnnotationAssertion( "C52H88N10O15") AnnotationAssertion( "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1") AnnotationAssertion( "JYIKNQVWKBUSNH-WVDDFWQHSA-N") AnnotationAssertion( "1093.315") AnnotationAssertion( "1092.64306") AnnotationAssertion( "[C@@]12(N(C[C@@H](C1)O)C([C@H]([C@@H](C)O)NC(=O)[C@](C[C@H]([C@@H](NCCN)NC([C@@H]3[C@H](CCN3C([C@H]([C@@H](CCN)O)NC(=O)[C@H]([C@@H]([C@H](C4=CC=C(C=C4)O)O)O)NC2=O)=O)O)=O)O)(NC(CCCCCCCC[C@H](C[C@H](CC)C)C)=O)[H])=O)[H]") AnnotationAssertion( "CHEBI:599509") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8471798") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:162808-62-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:162808-62-0") AnnotationAssertion( "DrugBank:DB00520") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2977") AnnotationAssertion( "KEGG:D07626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24270605") AnnotationAssertion( "Patent:US5378804") AnnotationAssertion( "Patent:WO9421677") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10R,12S)-N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide") AnnotationAssertion(Annotation( "ChEMBL") "Caspofungin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide") AnnotationAssertion(Annotation( "ChEBI") "1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "caspofungin") AnnotationAssertion( "CHEBI:474180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caspofungin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (furosemide) AnnotationAssertion( "A chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11ClN2O5S") AnnotationAssertion( "InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)") AnnotationAssertion( "ZZUFCTLCJUWOSV-UHFFFAOYSA-N") AnnotationAssertion( "330.74400") AnnotationAssertion( "330.00772") AnnotationAssertion( "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl") AnnotationAssertion( "CHEBI:47425") AnnotationAssertion( "CHEBI:5198") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-31-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:54-31-9") AnnotationAssertion( "DrugBank:DB00695") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1258") AnnotationAssertion( "HMDB:HMDB0001933") AnnotationAssertion( "KEGG:D00331") AnnotationAssertion( "LINCS:LSM-5847") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15286542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18701232") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1399731") AnnotationAssertion( "VSDB:1770") AnnotationAssertion( "Wikipedia:Furosemide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Furosemide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Frusemide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lasix (TN)") AnnotationAssertion( "CHEBI:47426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furosemide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleic anhydride) AnnotationAssertion( "A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H2O3") AnnotationAssertion( "InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H") AnnotationAssertion( "FPYJFEHAWHCUMM-UHFFFAOYSA-N") AnnotationAssertion( "98.05690") AnnotationAssertion( "98.00039") AnnotationAssertion( "O=C1OC(=O)C=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:106909") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108-31-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:108-31-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1789402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24315947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26073302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26328347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26639665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26961914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3711550") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:106909") AnnotationAssertion( "Wikipedia:Maleic_anhydride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "furan-2,5-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,5-Furandione") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydro-2,5-dioxofuran") AnnotationAssertion(Annotation( "ChEBI") "MA") AnnotationAssertion(Annotation( "ChemIDplus") "Maleic acid anhydride") AnnotationAssertion(Annotation( "ChemIDplus") "Toxilic anhydride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cis-Butenedioic anhydride") AnnotationAssertion( "CHEBI:474859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleic anhydride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imipramine) AnnotationAssertion( "A dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2") AnnotationAssertion( "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3") AnnotationAssertion( "BCGWQEUPMDMJNV-UHFFFAOYSA-N") AnnotationAssertion( "280.40734") AnnotationAssertion( "280.19395") AnnotationAssertion( "CN(C)CCCN1c2ccccc2CCc2ccccc12") AnnotationAssertion( "CHEBI:47498") AnnotationAssertion( "CHEBI:5881") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:256892") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-49-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-49-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-49-7") AnnotationAssertion( "DrugBank:DB00458") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1427") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1572523") AnnotationAssertion( "HMDB:HMDB0001848") AnnotationAssertion( "KEGG:C07049") AnnotationAssertion( "KEGG:D08070") AnnotationAssertion( "LINCS:LSM-2852") AnnotationAssertion( "PDBeChem:IXX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:US2554736") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:256892") AnnotationAssertion( "Wikipedia:Imipramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Imipramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine") AnnotationAssertion(Annotation( "PDBeChem") "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Antideprin") AnnotationAssertion(Annotation( "ChEBI") "Imipramin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Irmin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Melipramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(gamma-dimethylaminopropyl)iminodibenzyl") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imipramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imipraminum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "imizine") AnnotationAssertion( "CHEBI:47499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imipramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ecothiopate) AnnotationAssertion( "The phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H23NO3PS") AnnotationAssertion( "InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1") AnnotationAssertion( "BJOLKYGKSZKIGU-UHFFFAOYSA-N") AnnotationAssertion( "256.32300") AnnotationAssertion( "256.11308") AnnotationAssertion( "CCOP(=O)(OCC)SCC[N+](C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1794025") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6736-03-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6736-03-4") AnnotationAssertion( "DrugBank:DB01057") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:982") AnnotationAssertion( "KEGG:C06975") AnnotationAssertion( "Wikipedia:Echothiophate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(diethoxyphosphoryl)sulfanyl]-N,N,N-trimethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2-diethoxyphosphinylthioethyl)trimethylammonium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Echothiophate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ecothiopate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ecothiopatum") AnnotationAssertion( "CHEBI:4753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ecothiopate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (econazole) AnnotationAssertion( "A racemate composed of equimolar amounts of (R)- and (S)-econazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2O") AnnotationAssertion( "381.68400") AnnotationAssertion( "380.02500") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27220-47-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27220-47-9") AnnotationAssertion( "DrugBank:DB01127") AnnotationAssertion( "HMDB:HMDB0015259") AnnotationAssertion( "KEGG:C08068") AnnotationAssertion( "KEGG:D03936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11065186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15094063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24374794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24530389") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:964150") AnnotationAssertion( "Wikipedia:Econazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Econazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Econazole") AnnotationAssertion(Annotation( "ChEBI") "(+-)-econazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-econazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChEBI") "rac-econazole") AnnotationAssertion( "CHEBI:4754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "econazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loracarbef) AnnotationAssertion( "A synthetic \"carba\" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClN3O4") AnnotationAssertion( "InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1") AnnotationAssertion( "JAPHQRWPEGVNBT-UTUOFQBUSA-N") AnnotationAssertion( "349.76900") AnnotationAssertion( "349.08293") AnnotationAssertion( "N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3631282") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76470-66-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:76470-66-1") AnnotationAssertion( "DrugBank:DB00447") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1603") AnnotationAssertion( "HMDB:HMDB0014590") AnnotationAssertion( "KEGG:D08143") AnnotationAssertion( "LINCS:LSM-5429") AnnotationAssertion( "PDBeChem:LOR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1553350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1621740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1621742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8453172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:EP14476") AnnotationAssertion( "Patent:US4708956") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3631282") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-amino-2-phenylacetyl]nitrilo-3-chloro-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "LORACABEF") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loracarbef") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loracarbefum") AnnotationAssertion( "CHEBI:47544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loracarbef") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloroethane) AnnotationAssertion( "The simplest and least toxic member of the class of chloroethanes, that is ethane in which a single hydrogen is substituted by a chlorine. A colourless gas at room temperature and pressure (boiling point 12degreeC), it is used as a mild topical anaesthetic to numb the skin prior to ear piercing, skin biopsies, etc., and is also used in the treatment of sports injuries. It was formerly used in the production of tetraethyllead.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5Cl") AnnotationAssertion( "InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3") AnnotationAssertion( "HRYZWHHZPQKTII-UHFFFAOYSA-N") AnnotationAssertion( "64.51380") AnnotationAssertion( "64.00798") AnnotationAssertion( "CCCl") AnnotationAssertion( "CHEBI:36019") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730751") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-00-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-00-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-00-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3196") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:100545") AnnotationAssertion( "KEGG:C18248") AnnotationAssertion( "KEGG:D04088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19078818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19769833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19958731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21099198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21137521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8210013") AnnotationAssertion( "Patent:CN101844962") AnnotationAssertion( "Patent:US2396639") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730751") AnnotationAssertion( "Wikipedia:Chloroethane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloroethane") AnnotationAssertion(Annotation( "UniProt") "chloroethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-chloroethane") AnnotationAssertion(Annotation( "ChEBI") "Aethylchlorid") AnnotationAssertion(Annotation( "IUPAC") "C2H5Cl") AnnotationAssertion(Annotation( "ChEBI") "Chloraethan") AnnotationAssertion(Annotation( "IUPAC") "EtCl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethyl chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Muriatic ether") AnnotationAssertion(Annotation( "ChEBI") "aethylii chloridum") AnnotationAssertion(Annotation( "ChemIDplus") "chlorethyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ethyl chloride") AnnotationAssertion(Annotation( "ChEBI") "mono-chloroethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monochlorethane") AnnotationAssertion(Annotation( "ChemIDplus") "monochloroethane") AnnotationAssertion( "CHEBI:47554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroethane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bezafibrate) AnnotationAssertion( "A monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-chlorobenzoic acid with the amino group of 2-[4-(2-aminoethyl)phenoxy]-2-methylpropanoic acid. Benafibrate is used for the treatment of hyperlipidaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20ClNO4") AnnotationAssertion( "InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)") AnnotationAssertion( "IIBYAHWJQTYFKB-UHFFFAOYSA-N") AnnotationAssertion( "361.820") AnnotationAssertion( "361.10809") AnnotationAssertion( "CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O") AnnotationAssertion( "CHEBI:31284") AnnotationAssertion( "CHEBI:47611") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41859-67-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:41859-67-0") AnnotationAssertion( "Chemspider:35728") AnnotationAssertion( "DrugBank:DB01393") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:362") AnnotationAssertion( "HMDB:HMDB0015465") AnnotationAssertion( "KEGG:D01366") AnnotationAssertion( "LINCS:LSM-3015") AnnotationAssertion( "PDBeChem:PEM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12122004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12782154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17379010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18787029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19131462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23603800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28931607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32107855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32509533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32721217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32798077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32976735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33205029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33549744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34447954") AnnotationAssertion( "Patent:DE2149070") AnnotationAssertion( "Patent:US3781328") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4267656") AnnotationAssertion( "Wikipedia:Bezafibrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Befizal") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Bezalip") AnnotationAssertion(Annotation( "KEGG_DRUG") "Bezatol SR (TN)") AnnotationAssertion(Annotation( "ChEBI") "Cedur") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bezafibrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "bezafibrato") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "bezafibratum") AnnotationAssertion( "CHEBI:47612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bezafibrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetate ester) AnnotationAssertion( "Any carboxylic ester where the carboxylic acid component is acetic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.04400") AnnotationAssertion( "59.01330") AnnotationAssertion( "CC(=O)O[*]") AnnotationAssertion( "CHEBI:13244") AnnotationAssertion( "CHEBI:13799") AnnotationAssertion( "CHEBI:22189") AnnotationAssertion( "CHEBI:2406") AnnotationAssertion( "KEGG:C01883") AnnotationAssertion( "Wikipedia:Acetate#Esters") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetic ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetyl ester") AnnotationAssertion(Annotation( "ChEBI") "acetate") AnnotationAssertion(Annotation( "ChEBI") "acetate esters") AnnotationAssertion(Annotation( "ChEBI") "acetates") AnnotationAssertion(Annotation( "ChEBI") "acetyl esters") AnnotationAssertion(Annotation( "UniProt") "an acetyl ester") AnnotationAssertion( "CHEBI:47622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (roflumilast) AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14Cl2F2N2O3") AnnotationAssertion( "InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)") AnnotationAssertion( "MNDBXUUTURYVHR-UHFFFAOYSA-N") AnnotationAssertion( "403.20700") AnnotationAssertion( "402.03495") AnnotationAssertion( "FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:162401-32-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:162401-32-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3531") AnnotationAssertion( "KEGG:D05744") AnnotationAssertion( "PDBeChem:ROF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21778965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21913898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21965226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22041526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22306235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22421519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22433610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22452977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22500119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22605906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22723325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22790061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22791991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22833385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22952743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22955248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22997924") AnnotationAssertion( "Patent:US2008181876") AnnotationAssertion( "Patent:US2008221111") AnnotationAssertion( "Patent:WO2008017827") AnnotationAssertion( "Patent:WO2008090355") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9802592") AnnotationAssertion( "Wikipedia:Roflumilast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Daliresp") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "roflumilast") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "roflumilast") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "roflumilastum") AnnotationAssertion( "CHEBI:47657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "roflumilast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium salt) AnnotationAssertion(Annotation( "ChEBI") "ammonium salt") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ammoniumsalz") AnnotationAssertion(Annotation( "ChEBI") "Ammoniumsalze") AnnotationAssertion(Annotation( "ChEBI") "ammonium salts") AnnotationAssertion( "CHEBI:47704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vancomycin aglycone) AnnotationAssertion( "A peptide antibiotic that is vancomycin lacking the disaccharide moiety.") AnnotationAssertion( "0") AnnotationAssertion( "C53H52Cl2N8O17") AnnotationAssertion( "InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1") AnnotationAssertion( "JHIKFOISFAQTJQ-YZANBJIASA-N") AnnotationAssertion( "1143.92900") AnnotationAssertion( "1142.28275") AnnotationAssertion( "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O)c(Cl)c2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82198-76-3") AnnotationAssertion( "MetaCyc:CPD-15745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14649827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15785812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177724") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6049255") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Aglucovancomycin B") AnnotationAssertion(Annotation( "ChemIDplus") "Balhimycin aglycon") AnnotationAssertion( "CHEBI:47724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vancomycin aglycone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ellagic acid) AnnotationAssertion( "An organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates.") AnnotationAssertion( "0") AnnotationAssertion( "C14H6O8") AnnotationAssertion( "InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H") AnnotationAssertion( "AFSDNFLWKVMVRB-UHFFFAOYSA-N") AnnotationAssertion( "302.194") AnnotationAssertion( "302.00627") AnnotationAssertion( "OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4)=C1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:47549") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:476-66-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:476-66-4") AnnotationAssertion( "Chemspider:4445149") AnnotationAssertion( "DrugBank:DB08846") AnnotationAssertion( "FooDB:FDB012575") AnnotationAssertion( "HMDB:HMDB0002899") AnnotationAssertion( "KEGG:C10788") AnnotationAssertion( "KNApSAcK:C00011153") AnnotationAssertion( "LINCS:LSM-36455") AnnotationAssertion( "MetaCyc:CPD-17769") AnnotationAssertion( "PDBeChem:REF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10445164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10999626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1111277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11902978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12127243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15309440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15659385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1579892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15936648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16172180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16317787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16601672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17379263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17940513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18155344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19015354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19414254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19684079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20034460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21805983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21922312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22173652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22538930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22626975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23058930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23060566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23092326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23322372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25438234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25980608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32961204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7644381") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:47549") AnnotationAssertion( "Wikipedia:Ellagic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ellagic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione") AnnotationAssertion(Annotation( "PDBeChem") "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone") AnnotationAssertion(Annotation( "ChEBI") "Ellagsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "Lagistase") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide ellagique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido elagico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum ellagicum") AnnotationAssertion(Annotation( "ChemIDplus") "benzoaric acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ellagic acid") AnnotationAssertion( "CHEBI:4775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ellagic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glyceride) AnnotationAssertion( "Any ester resulting from the condensation of one or more of the hydroxy groups of glycerol (propane-1,2,3-triol) with fatty acids.") AnnotationAssertion( "CHEBI:13730") AnnotationAssertion( "CHEBI:22230") AnnotationAssertion(Annotation( "ChEBI") "glyceride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glycerides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acylglycerols") AnnotationAssertion(Annotation( "ChEBI") "glycerides") AnnotationAssertion( "CHEBI:47778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glyceride") SubClassOf( ) SubClassOf( ) # Class: (aminoglycoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoglycosides") AnnotationAssertion( "CHEBI:47779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoglycoside") SubClassOf( ) SubClassOf( ) # Class: (clomipramine) AnnotationAssertion( "A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23ClN2") AnnotationAssertion( "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3") AnnotationAssertion( "GDLIGKIOYRNHDA-UHFFFAOYSA-N") AnnotationAssertion( "314.85210") AnnotationAssertion( "314.15498") AnnotationAssertion( "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12") AnnotationAssertion( "CHEBI:3754") AnnotationAssertion( "CHEBI:47359") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1323477") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:303-49-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:303-49-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:303-49-1") AnnotationAssertion( "DrugBank:DB01242") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:701") AnnotationAssertion( "KEGG:C06918") AnnotationAssertion( "KEGG:D07727") AnnotationAssertion( "LINCS:LSM-3171") AnnotationAssertion( "PDBeChem:CXX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12007764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12084414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16085036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17471183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19810911") AnnotationAssertion( "Patent:CH371799") AnnotationAssertion( "Patent:US3467650") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1323477") AnnotationAssertion( "Wikipedia:Clomipramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clomipramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine") AnnotationAssertion(Annotation( "ChemIDplus") "3-chloroimipramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "G 34586") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "chlorimipramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monochlorimipramine") AnnotationAssertion( "CHEBI:47780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clomipramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desipramine) AnnotationAssertion( "A dibenzoazepine consisting of 10,11-dihydro-5H-dibenzo[b,f]azepine substituted on nitrogen with a 3-(methylamino)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2") AnnotationAssertion( "InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3") AnnotationAssertion( "HCYAFALTSJYZDH-UHFFFAOYSA-N") AnnotationAssertion( "266.38076") AnnotationAssertion( "266.17830") AnnotationAssertion( "CNCCCN1c2ccccc2CCc2ccccc12") AnnotationAssertion( "CHEBI:4448") AnnotationAssertion( "CHEBI:47393") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1432747") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-47-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-47-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-47-5") AnnotationAssertion( "DrugBank:DB01151") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:812") AnnotationAssertion( "HMDB:HMDB0015282") AnnotationAssertion( "KEGG:C06943") AnnotationAssertion( "KEGG:D07791") AnnotationAssertion( "LINCS:LSM-3351") AnnotationAssertion( "PDBeChem:DSM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11041270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11287497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19328214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24399719") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1432747") AnnotationAssertion( "Wikipedia:Desipramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Desipramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE") AnnotationAssertion(Annotation( "ChemIDplus") "5-(gamma-methylaminopropyl)iminodibenzyl") AnnotationAssertion(Annotation( "ChemIDplus") "DMI") AnnotationAssertion(Annotation( "ChemIDplus") "Desipramin") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-methylaminopropyl)iminobibenzyl") AnnotationAssertion(Annotation( "ChemIDplus") "demethylimipramine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "desipramina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "desipramine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "desipraminum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "desmethylimipramine") AnnotationAssertion(Annotation( "ChemIDplus") "monodemethylimipramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "norimipramine") AnnotationAssertion( "CHEBI:47781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desipramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lofepramine) AnnotationAssertion( "0") AnnotationAssertion( "C26H27ClN2O") AnnotationAssertion( "InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3") AnnotationAssertion( "SAPNXPWPAUFAJU-UHFFFAOYSA-N") AnnotationAssertion( "418.95816") AnnotationAssertion( "418.18119") AnnotationAssertion( "CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1406318") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23047-25-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1592") AnnotationAssertion( "LINCS:LSM-5879") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl](methyl)amino}ethanone") AnnotationAssertion(Annotation( "ChemIDplus") "Lofepramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Chlor-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenon") AnnotationAssertion(Annotation( "ChemIDplus") "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone") AnnotationAssertion(Annotation( "ChemIDplus") "Lopramine") AnnotationAssertion( "CHEBI:47782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lofepramine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopentafuran) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclopentafurans") AnnotationAssertion( "CHEBI:47783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopentafuran") SubClassOf( ) SubClassOf( ) # Class: (nucleotide conjugate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleotide conjugates") AnnotationAssertion( "CHEBI:47784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleotide conjugate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (11-oxo steroid) AnnotationAssertion( "Any oxo steroid that has an oxo substituent at position 11.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12(CCCCC1CCC3C2C(CC4(C3CCC4*)C)=O)C") AnnotationAssertion( "CHEBI:13773") AnnotationAssertion( "CHEBI:19127") AnnotationAssertion( "CHEBI:725") AnnotationAssertion( "KEGG:C01985") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "11-Oxosteroid") AnnotationAssertion(Annotation( "ChEBI") "11-oxo steroids") AnnotationAssertion(Annotation( "ChEBI") "11-oxosteroids") AnnotationAssertion(Annotation( "UniProt") "an 11-oxosteroid") AnnotationAssertion( "CHEBI:47787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "11-oxo steroid") SubClassOf( ) # Class: (3-oxo steroid) AnnotationAssertion( "Any oxo steroid where an oxo substituent is located at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC4C2(CCC(C4)=O)C") AnnotationAssertion( "CHEBI:13607") AnnotationAssertion( "CHEBI:1653") AnnotationAssertion( "CHEBI:20182") AnnotationAssertion( "CHEBI:71186") AnnotationAssertion( "KEGG:C01876") AnnotationAssertion( "MetaCyc:3-Oxosteroids") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9811880") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Oxosteroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxosteroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxosteroid") AnnotationAssertion( "CHEBI:47788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo steroid") SubClassOf( ) SubClassOf( ) # Class: (7-oxo steroid) AnnotationAssertion( "Any oxo steroid carrying an oxo group at position 7.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29OR") AnnotationAssertion( "273.434") AnnotationAssertion( "273.22184") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)C(CC4C2(CCCC4)C)=O") AnnotationAssertion( "CHEBI:13618") AnnotationAssertion( "CHEBI:20796") AnnotationAssertion( "CHEBI:2283") AnnotationAssertion( "KEGG:C01881") AnnotationAssertion( "MetaCyc:7-Oxosteroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "7-Oxosteroid") AnnotationAssertion(Annotation( "ChEBI") "7-oxo steroids") AnnotationAssertion(Annotation( "ChEBI") "7-oxosteroids") AnnotationAssertion(Annotation( "UniProt") "a 7-oxosteroid") AnnotationAssertion( "CHEBI:47789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-oxo steroid") SubClassOf( ) # Class: (emedastine) AnnotationAssertion( "1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C17H26N4O") AnnotationAssertion( "InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3") AnnotationAssertion( "KBUZBQVCBVDWKX-UHFFFAOYSA-N") AnnotationAssertion( "302.41450") AnnotationAssertion( "302.21066") AnnotationAssertion( "CCOCCn1c(nc2ccccc12)N1CCCN(C)CC1") AnnotationAssertion( "CHEBI:119712") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6068161") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87233-61-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87233-61-2") AnnotationAssertion( "DrugBank:DB01084") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:999") AnnotationAssertion( "KEGG:C07785") AnnotationAssertion( "KEGG:D07890") AnnotationAssertion( "LINCS:LSM-5331") AnnotationAssertion( "Patent:US4430343") AnnotationAssertion( "Wikipedia:Emedastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole") AnnotationAssertion(Annotation( "ChEMBL") "EMEDASTINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Emedastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole") AnnotationAssertion(Annotation( "ChEBI") "1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "emedastina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "emedastine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "emedastinum") AnnotationAssertion( "CHEBI:4779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emedastine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (furofuran) AnnotationAssertion( "Organic heterobicyclic compounds containing a two furan rings ortho-fused to each other.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "furofurans") AnnotationAssertion( "CHEBI:47790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furofuran") SubClassOf( ) SubClassOf( ) # Class: (5H-dibenzo[b,f]azepine) AnnotationAssertion( "A mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings.") AnnotationAssertion( "0") AnnotationAssertion( "C14H11N") AnnotationAssertion( "InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H") AnnotationAssertion( "LCGTWRLJTMHIQZ-UHFFFAOYSA-N") AnnotationAssertion( "193.249") AnnotationAssertion( "193.08915") AnnotationAssertion( "N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1343358") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:256-96-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:256-96-2") AnnotationAssertion( "Chemspider:8857") AnnotationAssertion( "PDBeChem:ONB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11767950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12052500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12061877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15837018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16203183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17236778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18779941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19486265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19774656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20922935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21087114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21441615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22322005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22751668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2322636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24358274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27175105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27389944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27807790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30660838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30754023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30823329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31718245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33381027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33842007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3680120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4146691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5982986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7587936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8385460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:870507") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1343358") AnnotationAssertion( "Wikipedia:Dibenzazepine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5H-dibenzo[b,f]azepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2'-iminostilbene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3,6,7-dibenzazepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5H-Dibenz[b,f]azepin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5H-dibenz[b,f]azepine") AnnotationAssertion(Annotation( "ChEBI") "5H-dibenzazepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dibenz(b,f)azepine") AnnotationAssertion(Annotation( "ChEBI") "dibenzazepine") AnnotationAssertion(Annotation( "ChemIDplus") "iminostilbene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o,o'-iminostilbene") AnnotationAssertion( "CHEBI:47802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5H-dibenzo[b,f]azepine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dibenzoazepine) AnnotationAssertion(Annotation( "ChEBI") "dibenzoazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzazepine") AnnotationAssertion(Annotation( "ChEBI") "dibenzoazepines") AnnotationAssertion( "CHEBI:47804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzoazepine") SubClassOf( ) SubClassOf( ) # Class: (emetine) AnnotationAssertion( "A pyridoisoquinoline comprising emetam having methoxy substituents at the 6'-, 7'-, 10- and 11-positions. It is an antiprotozoal agent and emetic. It inhibits SARS-CoV2, Zika and Ebola virus replication and displays antimalarial, antineoplastic and antiamoebic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C29H40N2O4") AnnotationAssertion( "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1") AnnotationAssertion( "AUVVAXYIELKVAI-CKBKHPSWSA-N") AnnotationAssertion( "480.63898") AnnotationAssertion( "480.29881") AnnotationAssertion( "[H][C@]1(C[C@@]2([H])NCCc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:100834") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6253162") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:483-18-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:483-18-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:483-18-1") AnnotationAssertion( "DrugBank:DB13393") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1001") AnnotationAssertion( "KEGG:C09421") AnnotationAssertion( "KNApSAcK:C00001849") AnnotationAssertion( "LINCS:LSM-2041") AnnotationAssertion( "MetaCyc:CPD-14817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14119536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16109351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17094176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19227966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29872540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31436297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31533472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31734270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31775307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31964796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32245264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32251767") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:100834") AnnotationAssertion( "Wikipedia:Emetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6',7',10,11-tetramethoxyemetan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Emetine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Emetan") AnnotationAssertion(Annotation( "ChemIDplus") "Emetin") AnnotationAssertion(Annotation( "ChemIDplus") "cephaeline methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "cephaline-O-methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "methyl cephaeline") AnnotationAssertion( "CHEBI:4781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emetine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penamcarboxylate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "penamcarboxylates") AnnotationAssertion( "CHEBI:47811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penamcarboxylate") SubClassOf( ) SubClassOf( ) # Class: (tetrahydrofuryl ether) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofuryl ethers") AnnotationAssertion( "CHEBI:47814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofuryl ether") SubClassOf( ) # Class: (cefepime) AnnotationAssertion( "A cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N6O5S2") AnnotationAssertion( "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1") AnnotationAssertion( "HVFLCNVBZFFHBT-ZKDACBOMSA-N") AnnotationAssertion( "480.56100") AnnotationAssertion( "480.12496") AnnotationAssertion( "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion( "CHEBI:3486") AnnotationAssertion( "CHEBI:473919") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7453587") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:88040-23-7") AnnotationAssertion( "DrugBank:DB01413") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:535") AnnotationAssertion( "KEGG:C08111") AnnotationAssertion( "KEGG:D02376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11084674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11179650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11191931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11260566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11280610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11303846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11306793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11328792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11442796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11864944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11910959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11964152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12848746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14628573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14642333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15303411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15494381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15830071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15978309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15980347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16207962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16650951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16705389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16930923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17042189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17214092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17323865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17448937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17625777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18025111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18154532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18651542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18673128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18717040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19053894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19304881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28543395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:DE3307550") AnnotationAssertion( "Patent:US4406899") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7453587") AnnotationAssertion( "Wikipedia:Cefepime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cefepime") AnnotationAssertion(Annotation( "ChEMBL") "cefepime") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "CFPM") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefepima") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefepime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefepimum") AnnotationAssertion( "CHEBI:478164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefepime") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enalapril) AnnotationAssertion( "A dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline (S-configuration).") AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O5") AnnotationAssertion( "InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1") AnnotationAssertion( "GBXSMTUPTTWBMN-XIRDDKMYSA-N") AnnotationAssertion( "376.44670") AnnotationAssertion( "376.19982") AnnotationAssertion( "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion( "CHEBI:116847") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3657467") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75847-73-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75847-73-3") AnnotationAssertion( "Chemspider:4534998") AnnotationAssertion( "DrugBank:DB00584") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1005") AnnotationAssertion( "HMDB:HMDB0014722") AnnotationAssertion( "KEGG:C06977") AnnotationAssertion( "KEGG:D07892") AnnotationAssertion( "LINCS:LSM-3282") AnnotationAssertion( "MetaCyc:CPD0-2065") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10669559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11523315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12725609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19019755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19549507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23030053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23413003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32835726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33643971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33881639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33963573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34020248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34101308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34412508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34440064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34533783") AnnotationAssertion( "Patent:EP12401") AnnotationAssertion( "Patent:US4374829") AnnotationAssertion( "Wikipedia:Enalapril") AnnotationAssertion(Annotation( "ChEMBL") "ENALAPRIL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enalapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline") AnnotationAssertion(Annotation( "ChEMBL") "(S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "analapril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enalapril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enalaprila") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "enalaprilum") AnnotationAssertion( "CHEBI:4784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enalapril") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citronellal) AnnotationAssertion( "A monoterpenoid, the main component of citronella oil which gives it its distinctive lemon aroma.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3") AnnotationAssertion( "NEHNMFOYXAPHSD-UHFFFAOYSA-N") AnnotationAssertion( "154.24932") AnnotationAssertion( "154.13577") AnnotationAssertion( "[H]C(=O)CC(C)CCC=C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209447") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1720789") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-23-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-23-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-23-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1521962") AnnotationAssertion( "KEGG:C17384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10771133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22382815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22559719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22972327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23047114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23064632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23065287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23071142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9540973") AnnotationAssertion( "Wikipedia:Citronellal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dimethyloct-6-enal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-dihydrocitral") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-dimethyl-6-octen-1-al") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-dimethyl-6-octenal") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-citronellal") AnnotationAssertion( "CHEBI:47856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citronellal") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ureas) AnnotationAssertion( "CHEBI:27220") AnnotationAssertion( "CHEBI:36947") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "urea derivatives") AnnotationAssertion( "CHEBI:47857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ureas") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enalaprilat (anhydrous)) AnnotationAssertion( "Enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24N2O5") AnnotationAssertion( "InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1") AnnotationAssertion( "LZFZMUMEGBBDTC-QEJZJMRPSA-N") AnnotationAssertion( "348.39360") AnnotationAssertion( "348.16852") AnnotationAssertion( "C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion( "CHEBI:123355") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3656856") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76420-72-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76420-72-9") AnnotationAssertion( "DrugBank:DB00584") AnnotationAssertion( "KEGG:C11720") AnnotationAssertion( "LINCS:LSM-6026") AnnotationAssertion( "PDBeChem:EAL") AnnotationAssertion( "Patent:EP12401") AnnotationAssertion( "Patent:US4374829") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enalaprilat") AnnotationAssertion(Annotation( "ChemIDplus") "enalapril acid") AnnotationAssertion(Annotation( "ChemIDplus") "enalapril diacid") AnnotationAssertion(Annotation( "ChemIDplus") "enalaprilat") AnnotationAssertion(Annotation( "ChemIDplus") "enalaprilat anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "enalaprilate") AnnotationAssertion(Annotation( "ChemIDplus") "enalaprilatum") AnnotationAssertion( "CHEBI:4786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enalaprilat (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indicator) AnnotationAssertion( "Anything used in a scientific experiment to indicate the presence of a substance or quality, change in a body, etc.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Indikator") AnnotationAssertion( "CHEBI:47867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indicator") SubClassOf( ) # Class: (photosensitizing agent) AnnotationAssertion( "A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "photosensitising agent") AnnotationAssertion( "CHEBI:47868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "photosensitizing agent") SubClassOf( ) # Class: (encainide) AnnotationAssertion( "4-Methoxy-N-phenylbenzamide in which the hydrogen at the 2 position of the phenyl group is substituted by a 2-(1-methylpiperidin-2-yl)ethyl group. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N2O2") AnnotationAssertion( "InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)") AnnotationAssertion( "PJWPNDMDCLXCOM-UHFFFAOYSA-N") AnnotationAssertion( "352.46990") AnnotationAssertion( "352.21508") AnnotationAssertion( "COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C") AnnotationAssertion( "CHEBI:239046") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:497572") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66778-36-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66778-36-7") AnnotationAssertion( "DrugBank:DB01228") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1007") AnnotationAssertion( "KEGG:C06978") AnnotationAssertion( "KEGG:D07894") AnnotationAssertion( "Patent:DE2210154") AnnotationAssertion( "Patent:US3931195") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Encainide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2'-[2-(1-methyl-2-piperidyl)ethyl]-p-anisanilide") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-4-methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide") AnnotationAssertion(Annotation( "ChEMBL") "4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide") AnnotationAssertion(Annotation( "ChEBI") "4-methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "encainida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "encainide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "encainidum") AnnotationAssertion( "CHEBI:4788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "encainide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid ester) AnnotationAssertion( "CHEBI:26762") AnnotationAssertion( "KEGG:C15506") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid esters") AnnotationAssertion( "CHEBI:47880") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid ester") SubClassOf( ) SubClassOf( ) # Class: (3-oxo monocarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C3H2O3R2") AnnotationAssertion( "86.046") AnnotationAssertion( "86.00039") AnnotationAssertion( "CHEBI:13600") AnnotationAssertion( "CHEBI:1619") AnnotationAssertion( "CHEBI:35949") AnnotationAssertion( "KEGG:C01656") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Keto acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Oxo acid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo monocarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "3-oxomonocarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "3-oxomonocarboxylic acids") AnnotationAssertion( "CHEBI:47881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo monocarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic polypyrrole) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "macrocyclic polypyrroles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic polypyrroles") AnnotationAssertion(Annotation( "ChEBI") "polypyrrole macrocycles") AnnotationAssertion( "CHEBI:47882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic polypyrrole") SubClassOf( ) # Class: (dinucleotide) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O13P2R2") AnnotationAssertion( "408.190") AnnotationAssertion( "408.02226") AnnotationAssertion( "CHEBI:13207") AnnotationAssertion( "CHEBI:23823") AnnotationAssertion( "CHEBI:4626") AnnotationAssertion( "KEGG:C01910") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dinucleotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dinucleotides") AnnotationAssertion( "CHEBI:47885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dinucleotide") SubClassOf( ) # Class: (steroid acid ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid acid esters") AnnotationAssertion( "CHEBI:47887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid acid ester") SubClassOf( ) # Class: (steroid acid) AnnotationAssertion( "Any steroid substituted by at least one carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid acids") AnnotationAssertion( "CHEBI:47891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4'-epidoxorubicin) AnnotationAssertion( "An anthracycline that is the 4'-epi-isomer of doxorubicin.") AnnotationAssertion( "0") AnnotationAssertion( "C27H29NO11") AnnotationAssertion( "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1") AnnotationAssertion( "AOJJSUZBOXZQNB-VTZDEGQISA-N") AnnotationAssertion( "543.51930") AnnotationAssertion( "543.17406") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1445812") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56420-45-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56420-45-2") AnnotationAssertion( "DrugBank:DB00445") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1030") AnnotationAssertion( "KEGG:C11230") AnnotationAssertion( "KEGG:D07901") AnnotationAssertion( "LINCS:LSM-2078") AnnotationAssertion( "PDBeChem:DM6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11432615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15821120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16005104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17604344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18838875") AnnotationAssertion( "Patent:DE2510866") AnnotationAssertion( "Patent:US4058519") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1445812") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Epiadriamycin") AnnotationAssertion(Annotation( "ChemIDplus") "Epiadriamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epirubicin") AnnotationAssertion(Annotation( "ChemIDplus") "epirubicina") AnnotationAssertion(Annotation( "ChemIDplus") "epirubicine") AnnotationAssertion(Annotation( "ChemIDplus") "epirubicinum") AnnotationAssertion(Annotation( "ChemIDplus") "pidorubicina") AnnotationAssertion(Annotation( "ChemIDplus") "pidorubicine") AnnotationAssertion(Annotation( "ChemIDplus") "pidorubicinum") AnnotationAssertion( "CHEBI:47898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-epidoxorubicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkanesulfonic acid) AnnotationAssertion( "Organic derivatives of sulfonic acid in which the sulfo group is linked directly to carbon of an alkyl group.") AnnotationAssertion( "CHEBI:13809") AnnotationAssertion( "CHEBI:33553") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkanesulfonic acids") AnnotationAssertion(Annotation( "ChEBI") "alkylsulfonic acids") AnnotationAssertion( "CHEBI:47901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkanesulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkanethiol) AnnotationAssertion( "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group.") AnnotationAssertion( "0") AnnotationAssertion( "HSR") AnnotationAssertion( "33.074") AnnotationAssertion( "32.97990") AnnotationAssertion( "*S") AnnotationAssertion( "CHEBI:13812") AnnotationAssertion( "CHEBI:22328") AnnotationAssertion( "CHEBI:2585") AnnotationAssertion( "KEGG:C00812") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alkyl thiol") AnnotationAssertion(Annotation( "ChEBI") "alkanethiols") AnnotationAssertion(Annotation( "ChEBI") "alkyl thiols") AnnotationAssertion(Annotation( "UniProt") "an alkyl thiol") AnnotationAssertion( "CHEBI:47908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkanethiol") SubClassOf( ) # Class: (3-oxo-Delta(4) steroid) AnnotationAssertion( "A 3-oxo steroid conjugated to a C=C double bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27OR") AnnotationAssertion( "271.418") AnnotationAssertion( "271.20619") AnnotationAssertion( "C12C(C3C(C(CC3)*)(C)CC1)CCC=4C2(CCC(C4)=O)C") AnnotationAssertion( "CHEBI:13604") AnnotationAssertion( "CHEBI:1626") AnnotationAssertion( "CHEBI:20157") AnnotationAssertion( "KEGG:C00619") AnnotationAssertion( "MetaCyc:3-Oxo-Delta-4-Steroids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-Oxo-delta4-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(4)-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(4)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(4) steroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-Delta(4)-steroid") AnnotationAssertion( "CHEBI:47909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-Delta(4) steroid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-substituted L-cysteine) AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2SR") AnnotationAssertion( "120.15000") AnnotationAssertion( "120.01192") AnnotationAssertion( "N[C@@H](CS[*])C(O)=O") AnnotationAssertion( "CHEBI:13794") AnnotationAssertion( "CHEBI:8969") AnnotationAssertion( "KEGG:C05726") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Substituted L-cysteine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "R-S-Cysteine") AnnotationAssertion(Annotation( "ChEBI") "S-substituted L-cysteines") AnnotationAssertion( "CHEBI:47910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-substituted L-cysteine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavonoid) AnnotationAssertion( "Any member of the 'superclass' flavonoids whose skeleton is based on 1-benzopyran with an aryl substituent at position 2. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds.") AnnotationAssertion( "CHEBI:13638") AnnotationAssertion( "CHEBI:24044") AnnotationAssertion( "CHEBI:5077") AnnotationAssertion( "KEGG:C01579") AnnotationAssertion( "Wikipedia:Flavonoid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flavonoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-aryl-1-benzopyran") AnnotationAssertion(Annotation( "ChEBI") "2-aryl-1-benzopyrans") AnnotationAssertion(Annotation( "ChEBI") "flavonoids") AnnotationAssertion( "CHEBI:47916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diazepines") AnnotationAssertion( "CHEBI:47918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazepine") SubClassOf( ) SubClassOf( ) # Class: (enflurane) AnnotationAssertion( "An ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C3H2ClF5O") AnnotationAssertion( "InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H") AnnotationAssertion( "JPGQOUSTVILISH-UHFFFAOYSA-N") AnnotationAssertion( "184.49210") AnnotationAssertion( "183.97143") AnnotationAssertion( "FC(F)OC(F)(F)C(F)Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1903921") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13838-16-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13838-16-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13838-16-9") AnnotationAssertion( "DrugBank:DB00228") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1009") AnnotationAssertion( "HMDB:HMDB0014373") AnnotationAssertion( "KEGG:C07516") AnnotationAssertion( "KEGG:D00543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23934553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25386744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7457058") AnnotationAssertion( "Patent:AU2014277860") AnnotationAssertion( "Patent:US5783199") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1903921") AnnotationAssertion( "Wikipedia:Enflurane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Enflurane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Alyrane") AnnotationAssertion(Annotation( "ChemIDplus") "Efrane") AnnotationAssertion(Annotation( "ChemIDplus") "Ethrane") AnnotationAssertion(Annotation( "ChemIDplus") "Methylflurether") AnnotationAssertion( "CHEBI:4792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enflurane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tripeptide) AnnotationAssertion( "Any oligopeptide that consists of three amino-acid residues connected by peptide linkages.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8N3O4R3") AnnotationAssertion( "186.146") AnnotationAssertion( "186.05148") AnnotationAssertion( "C(=O)(NC(C(NC(C(=O)O)*)=O)*)C(N)*") AnnotationAssertion( "CHEBI:27138") AnnotationAssertion( "CHEBI:9742") AnnotationAssertion( "KEGG:C00316") AnnotationAssertion( "Wikipedia:Tripeptide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tripeptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tripeptides") AnnotationAssertion( "CHEBI:47923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tripeptide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aniracetam) AnnotationAssertion( "0") AnnotationAssertion( "C12H13NO3") AnnotationAssertion( "InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3") AnnotationAssertion( "ZXNRTKGTQJPIJK-UHFFFAOYSA-N") AnnotationAssertion( "219.23650") AnnotationAssertion( "219.08954") AnnotationAssertion( "COc1ccc(cc1)C(=O)N1CCCC1=O") AnnotationAssertion( "CHEBI:31223") AnnotationAssertion( "CHEBI:40102") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4807205") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72432-10-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72432-10-1") AnnotationAssertion( "DrugBank:DB04599") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:221") AnnotationAssertion( "KEGG:C13355") AnnotationAssertion( "KEGG:D01883") AnnotationAssertion( "LINCS:LSM-3969") AnnotationAssertion( "PDBeChem:4MP") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-methoxybenzoyl)pyrrolidin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aniracetam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE") AnnotationAssertion(Annotation( "ChEBI") "1-p-anisoylpyrrolidin-2-one") AnnotationAssertion( "CHEBI:47943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aniracetam") SubClassOf( ) SubClassOf( ) # Class: (2',3'-dideoxyribonucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2',3'-dideoxyribonucleosides") AnnotationAssertion( "CHEBI:47945") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2',3'-dideoxyribonucleoside") SubClassOf( ) # Class: (thiocarboxamide) AnnotationAssertion( "Any primary amide having its amide oxygen replaced by sulfur.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thioamide") AnnotationAssertion(Annotation( "ChEBI") "thiocarboxamides") AnnotationAssertion(Annotation( "ChEBI") "thionoamide") AnnotationAssertion( "CHEBI:47956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiocarboxamide") SubClassOf( ) # Class: (nicotinic acetylcholine receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a nicotinic acetylcholine receptor.") AnnotationAssertion( "CHEBI:82738") AnnotationAssertion( "Wikipedia:Nicotinic_acetylcholine_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "muscarinic agonists") AnnotationAssertion(Annotation( "ChEBI") "nicotinic acetylcholine receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "nicotinic agonist") AnnotationAssertion(Annotation( "ChEBI") "nicotinic agonists") AnnotationAssertion( "CHEBI:47958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinic acetylcholine receptor agonist") SubClassOf( ) # Class: (imidazoquinazoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazoquinazolines") AnnotationAssertion( "CHEBI:47975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazoquinazoline") SubClassOf( ) SubClassOf( ) # Class: (entacapone) AnnotationAssertion( "A monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H15N3O5") AnnotationAssertion( "InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+") AnnotationAssertion( "JRURYQJSLYLRLN-BJMVGYQFSA-N") AnnotationAssertion( "305.28612") AnnotationAssertion( "305.10117") AnnotationAssertion( "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(O)c(O)c(c1)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:130929-57-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:130929-57-6") AnnotationAssertion( "DrugBank:DB00494") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1018") AnnotationAssertion( "KEGG:C07943") AnnotationAssertion( "KEGG:D00781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11244274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11586115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11732751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12952501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15698633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15875340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15878587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15992091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19578428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19879254") AnnotationAssertion( "Patent:EP426468") AnnotationAssertion( "Patent:US5135950") AnnotationAssertion( "Patent:US6599530") AnnotationAssertion( "Patent:WO2005063693") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8158723") AnnotationAssertion( "Wikipedia:Entacapone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Entacapone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Comtan") AnnotationAssertion(Annotation( "DrugBank") "Comtess") AnnotationAssertion(Annotation( "Patent") "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "entacapona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "entacapone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "entacaponum") AnnotationAssertion( "CHEBI:4798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "entacapone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enol ether) AnnotationAssertion( "Ethers ROR' where R has a double bond adjacent to the oxygen of the ether linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C2OR4") AnnotationAssertion( "40.02080") AnnotationAssertion( "39.99491") AnnotationAssertion( "[*]\\C([*])=C(\\[*])O[*]") AnnotationAssertion(Annotation( "ChEBI") "enol ether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enol ethers") AnnotationAssertion( "CHEBI:47985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enol ether") SubClassOf( ) SubClassOf( ) # Class: (enamine) AnnotationAssertion( "An amine RNR'R'' where R has a double bond adjacent to the amine nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C2NR5") AnnotationAssertion( "38.02810") AnnotationAssertion( "38.00307") AnnotationAssertion( "[*]\\C([*])=C(\\[*])N([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enamines") AnnotationAssertion( "CHEBI:47989") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enamine") SubClassOf( ) SubClassOf( ) # Class: (protein synthesis inhibitor) AnnotationAssertion( "A compound, usually an anti-bacterial agent or a toxin, which inhibits the synthesis of a protein.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "protein synthesis antagonist") AnnotationAssertion(Annotation( "ChEBI") "protein synthesis antagonists") AnnotationAssertion(Annotation( "ChEBI") "protein synthesis inhibitors") AnnotationAssertion( "CHEBI:48001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein synthesis inhibitor") SubClassOf( ) # Class: (N-glycosyl-1,3,5-triazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-glycosyl-1,3,5-triazines") AnnotationAssertion( "CHEBI:48009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-glycosyl-1,3,5-triazine") SubClassOf( ) SubClassOf( ) # Class: (3'-hydroxyflavanones) AnnotationAssertion( "Any hydroxyflavanone with a hydroxy substituent at position 3' of the phenyl ring.") AnnotationAssertion( "MetaCyc:3-Hydroxy-Flavanones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3'-hydroxyflavanones") SubClassOf( ) # Class: (tetrapeptide) AnnotationAssertion( "Any molecule that contains four amino-acid residues connected by peptide linkages.") AnnotationAssertion( "CHEBI:26931") AnnotationAssertion( "CHEBI:9500") AnnotationAssertion( "KEGG:C01960") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrapeptide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrapeptides") AnnotationAssertion( "CHEBI:48030") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrapeptide") SubClassOf( ) # Class: ((-)-epigallocatechin 3-gallate) AnnotationAssertion( "A gallate ester obtained by the formal condensation of gallic acid with the (3R)-hydroxy group of (-)-epigallocatechin.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18O11") AnnotationAssertion( "InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1") AnnotationAssertion( "WMBWREPUVVBILR-WIYYLYMNSA-N") AnnotationAssertion( "458.375") AnnotationAssertion( "458.08491") AnnotationAssertion( "OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3658838") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:989-51-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:989-51-5") AnnotationAssertion( "Chemspider:58575") AnnotationAssertion( "HMDB:HMDB0003153") AnnotationAssertion( "KEGG:C09731") AnnotationAssertion( "KNApSAcK:C00000958") AnnotationAssertion( "LINCS:LSM-5661") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK12030005") AnnotationAssertion( "PDBeChem:KDH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12053219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12918062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14521154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14633667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15024383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15950188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17157668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18665171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18716169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19085685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19113837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19539611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19542563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19784588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19928918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20565072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21080642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21434603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21750208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22300765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22876177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23834676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31503486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31767902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32635637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33268646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33604623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34553787") AnnotationAssertion( "Patent:CN102600212") AnnotationAssertion( "Patent:CN102763743") AnnotationAssertion( "Patent:US2012309821") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:67944") AnnotationAssertion( "Wikipedia:Epigallocatechin_gallate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-epigallocatechin 3-O-gallate") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-epigallocatechin gallate") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-epigallocatechin-3-O-gallate") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-epigallocatechol gallate") AnnotationAssertion(Annotation( "ChEBI") "3-O-galloyl-(-)-epigallocatechin") AnnotationAssertion(Annotation( "ChemIDplus") "EGCG") AnnotationAssertion(Annotation( "ChemIDplus") "L-epigallocatechin gallate") AnnotationAssertion(Annotation( "ChemIDplus") "NVP-XAA 723") AnnotationAssertion(Annotation( "ChEBI") "[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate") AnnotationAssertion(Annotation( "ChEBI") "epigallocatechin 3-O-gallate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "epigallocatechin 3-gallate") AnnotationAssertion(Annotation( "ChemIDplus") "epigallocatechin gallate") AnnotationAssertion( "CHEBI:4806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-epigallocatechin 3-gallate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (12-oxo steroid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "12-oxo steroids") AnnotationAssertion( "CHEBI:48070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "12-oxo steroid") SubClassOf( ) # Class: (vinorelbine) AnnotationAssertion( "A vinca alkaloid with a norvinblastine skeleton.") AnnotationAssertion( "0") AnnotationAssertion( "C45H54N4O8") AnnotationAssertion( "InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1") AnnotationAssertion( "GBABOYUKABKIAF-IELIFDKJSA-N") AnnotationAssertion( "778.93230") AnnotationAssertion( "778.39416") AnnotationAssertion( "CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9035861") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71486-22-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:71486-22-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:71486-22-1") AnnotationAssertion( "DrugBank:DB00361") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2827") AnnotationAssertion( "KEGG:D08680") AnnotationAssertion( "Patent:JP8031096") AnnotationAssertion( "Patent:US4307100") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-acetoxy-15-[(6R,8S)-4-ethyl-8-(methoxycarbonyl)-1,3,6,7,8,9-hexahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Nor-5'-anhydrovinblastine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "vinorelbina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "vinorelbine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "vinorelbinum") AnnotationAssertion( "CHEBI:480999") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinorelbine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitric acid) AnnotationAssertion( "A nitrogen oxoacid of formula HNO3 in which the nitrogen atom is bonded to a hydroxy group and by equivalent bonds to the remaining two oxygen atoms.") AnnotationAssertion( "0") AnnotationAssertion( "HNO3") AnnotationAssertion( "InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)") AnnotationAssertion( "GRYLNZFGIOXLOG-UHFFFAOYSA-N") AnnotationAssertion( "63.01280") AnnotationAssertion( "62.99564") AnnotationAssertion( "O[N+]([O-])=O") AnnotationAssertion( "CHEBI:25545") AnnotationAssertion( "CHEBI:7580") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7697-37-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7697-37-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1576") AnnotationAssertion( "KEGG:C00244") AnnotationAssertion( "KEGG:D02313") AnnotationAssertion( "MetaCyc:CPD-15028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22285512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23402861") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3587310") AnnotationAssertion( "Wikipedia:Nitric_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitric acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen trioxonitrate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidodioxidonitrogen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxonitric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HNO3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HONO2") AnnotationAssertion(Annotation( "ChemIDplus") "Salpetersaeure") AnnotationAssertion(Annotation( "IUPAC") "[NO2(OH)]") AnnotationAssertion(Annotation( "ChEBI") "acide azotique") AnnotationAssertion(Annotation( "ChemIDplus") "acide nitrique") AnnotationAssertion(Annotation( "ChemIDplus") "azotic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydrogen nitrate") AnnotationAssertion( "CHEBI:48107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitric acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrobenzenes) AnnotationAssertion( "A C-nitro compound with formula C6H(6-n)(NO2)n (n can be from 1 up to 6, but is usually 1, 2 or 3). A closed class.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrobenzenes") SubClassOf( ) SubClassOf( ) # Class: (trinitrobenzene) AnnotationAssertion( "0") AnnotationAssertion( "C6H3N3O6") AnnotationAssertion( "213.105") AnnotationAssertion( "213.00218") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trinitrobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Trinitrobenzol") AnnotationAssertion( "CHEBI:48110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trinitrobenzene") SubClassOf( ) # Class: (1,3,5-trinitrobenzene) AnnotationAssertion( "A trinitrobenzene in which each of the nitro groups is meta- to the other two.") AnnotationAssertion( "0") AnnotationAssertion( "C6H3N3O6") AnnotationAssertion( "InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H") AnnotationAssertion( "UATJOMSPNYCXIX-UHFFFAOYSA-N") AnnotationAssertion( "213.10450") AnnotationAssertion( "213.00218") AnnotationAssertion( "[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1252144") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99-35-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:99-35-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:27979") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1252144") AnnotationAssertion( "Wikipedia:1,3,5-Trinitrobenzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,5-trinitrobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3,5-Trinitrobenzol") AnnotationAssertion(Annotation( "ChemIDplus") "TNB") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "s-trinitrobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "sym-trinitrobenzene") AnnotationAssertion( "CHEBI:48113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3,5-trinitrobenzene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthracycline) AnnotationAssertion( "Anthracyclines are polyketides that have a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine.") AnnotationAssertion(Annotation( "ChEBI") "anthracycline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracyclines") AnnotationAssertion( "CHEBI:48120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracycline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyene) AnnotationAssertion( "An olefin that contains more than one carbon-carbon double bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyenes") AnnotationAssertion( "CHEBI:48121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyene") SubClassOf( ) # Class: (hydrogensilicate(3-)) AnnotationAssertion( "A trivalent inorganic anion obtained by removal of three protons from silicic acid.") AnnotationAssertion( "-3") AnnotationAssertion( "HO4Si") AnnotationAssertion( "InChI=1S/HO4Si/c1-5(2,3)4/h1H/q-3") AnnotationAssertion( "YXFLGHKCCDDCPJ-UHFFFAOYSA-N") AnnotationAssertion( "93.09104") AnnotationAssertion( "92.96606") AnnotationAssertion( "O[Si]([O-])([O-])[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2006") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen(tetraoxidosilicate)(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxidotrioxidosilicate(3-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "HSiO4(3-)") AnnotationAssertion(Annotation( "IUPAC") "[SiO3(OH)](3-)") AnnotationAssertion(Annotation( "ChEBI") "hydrogen orthosilicate") AnnotationAssertion(Annotation( "ChEBI") "hydrogen silicate") AnnotationAssertion(Annotation( "IUPAC") "hydrogensilicate") AnnotationAssertion( "CHEBI:48122") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogensilicate(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicate ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicate ion") SubClassOf( ) # Class: (dihydrogensilicate(2-)) AnnotationAssertion( "A divalent inorganic anion obtained by removal of two protons from silicic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "H2O4Si") AnnotationAssertion( "InChI=1S/H2O4Si/c1-5(2,3)4/h1-2H/q-2") AnnotationAssertion( "CEZYDDDHSRIKKZ-UHFFFAOYSA-N") AnnotationAssertion( "94.09898") AnnotationAssertion( "93.97333") AnnotationAssertion( "O[Si](O)([O-])[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2007") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen(tetraoxidosilicate)(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidodioxidosilicate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2SiO4(2-)") AnnotationAssertion(Annotation( "IUPAC") "[SiO2(OH)2](2-)") AnnotationAssertion(Annotation( "ChEBI") "dihydrogen orthosilicate") AnnotationAssertion(Annotation( "ChEBI") "dihydrogen silicate") AnnotationAssertion(Annotation( "IUPAC") "dihydrogensilicate") AnnotationAssertion( "CHEBI:48124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrogensilicate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trihydrogensilicate(1-)) AnnotationAssertion( "A monovalent inorganic anion that consists of silicic acid in which one of the four OH groups has been deprotonated.") AnnotationAssertion( "-1") AnnotationAssertion( "H3O4Si") AnnotationAssertion( "InChI=1S/H3O4Si/c1-5(2,3)4/h1-3H/q-1") AnnotationAssertion( "KPJHDISCEXZBKC-UHFFFAOYSA-N") AnnotationAssertion( "95.10692") AnnotationAssertion( "94.98061") AnnotationAssertion( "O[Si](O)(O)[O-]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2008") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydrogen(tetraoxidosilicate)(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidooxidosilicate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3SiO4(-)") AnnotationAssertion(Annotation( "IUPAC") "[SiO(OH)3](-)") AnnotationAssertion(Annotation( "ChEBI") "trihydrogen orthosilicate") AnnotationAssertion(Annotation( "ChEBI") "trihydrogen silicate") AnnotationAssertion(Annotation( "IUPAC") "trihydrogensilicate") AnnotationAssertion( "CHEBI:48125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trihydrogensilicate(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (decaketide) AnnotationAssertion( "Decaketides are polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton.") AnnotationAssertion(Annotation( "ChEBI") "decaketide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "decaketides") AnnotationAssertion( "CHEBI:48128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "decaketide") SubClassOf( ) # Class: (tetracenomycin) AnnotationAssertion( "A polyketide based on a tetracene ring structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetracenomycins") AnnotationAssertion( "CHEBI:48132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracenomycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polydimethylsiloxane macromolecule) AnnotationAssertion( "A fully methylated siloxane macromolecule.") AnnotationAssertion( "(C2H6OSi)nR2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxane") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxanes") AnnotationAssertion( "CHEBI:48137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polydimethylsiloxane macromolecule") SubClassOf( ) # Class: (siloxane) AnnotationAssertion( "Siloxanes are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). By extension hydrocarbyl derivatives are commonly included.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "siloxanes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "siloxanes") AnnotationAssertion( "CHEBI:48138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "siloxane") SubClassOf( ) # Class: (unbranched siloxane) AnnotationAssertion( "Saturated silicon-oxygen hydrides with unbranched chains of alternating silicon and oxygen atoms with general structure H3Si[OSiH2]nOSiH3.") AnnotationAssertion( "H6OSi2(H2OSi)n") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "unbranched siloxanes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H3Si[OSiH2]nOSiH3") AnnotationAssertion(Annotation( "ChEBI") "unbranched siloxanes") AnnotationAssertion( "CHEBI:48139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "unbranched siloxane") SubClassOf( ) # Class: (eprosartan) AnnotationAssertion( "A member of the class of imidazoles and thiophenes that is an angiotensin II receptor antagonist used for the treatment of high blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C23H24N2O4S") AnnotationAssertion( "InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+") AnnotationAssertion( "OROAFUQRIXKEMV-LDADJPATSA-N") AnnotationAssertion( "424.51300") AnnotationAssertion( "424.14568") AnnotationAssertion( "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4338002") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133040-01-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:133040-01-4") AnnotationAssertion( "DrugBank:DB00876") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1037") AnnotationAssertion( "KEGG:C07467") AnnotationAssertion( "KEGG:D04040") AnnotationAssertion( "Patent:EP403159") AnnotationAssertion( "Patent:US5185351") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4338002") AnnotationAssertion( "Wikipedia:Eprosartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-({2-butyl-5-[(1E)-2-carboxy-3-(2-thienyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eprosartan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid") AnnotationAssertion(Annotation( "Patent") "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid") AnnotationAssertion(Annotation( "IUPHAR") "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eprosartan") AnnotationAssertion( "CHEBI:4814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprosartan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicone macromolecule) AnnotationAssertion( "Macromolecular or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silicones") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Silikon") AnnotationAssertion(Annotation( "ChEBI") "organosiloxanes") AnnotationAssertion(Annotation( "ChEBI") "polymerised siloxanes") AnnotationAssertion(Annotation( "ChemIDplus") "polysiloxane") AnnotationAssertion(Annotation( "ChEBI") "polysiloxanes") AnnotationAssertion(Annotation( "ChEBI") "silicone") AnnotationAssertion(Annotation( "ChEBI") "silicones") AnnotationAssertion( "CHEBI:48140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicone macromolecule") SubClassOf( ) SubClassOf( ) # Class: (organosiloxane) AnnotationAssertion( "A siloxane where Si is substituted with organyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosiloxane") SubClassOf( ) SubClassOf( ) # Class: (trisiloxane) AnnotationAssertion( "0") AnnotationAssertion( "H8O2Si3") AnnotationAssertion( "InChI=1S/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3") AnnotationAssertion( "ZQTYRTSKQFQYPQ-UHFFFAOYSA-N") AnnotationAssertion( "124.31882") AnnotationAssertion( "123.98321") AnnotationAssertion( "[H][Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])[H]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1123851") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trisiloxane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trisiloxane") SubClassOf( ) # Class: (sulfur oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Schwefeloxide") AnnotationAssertion(Annotation( "ChEBI") "oxides of sulfur") AnnotationAssertion(Annotation( "ChEBI") "sulfur oxides") AnnotationAssertion( "CHEBI:48154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur oxide") SubClassOf( ) SubClassOf( ) # Class: (sulfamate ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfamate esters") AnnotationAssertion( "CHEBI:48199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ergocornine) AnnotationAssertion( "Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid.") AnnotationAssertion( "0") AnnotationAssertion( "C31H39N5O5") AnnotationAssertion( "InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1") AnnotationAssertion( "UJYGDMFEEDNVBF-OGGGUQDZSA-N") AnnotationAssertion( "561.67190") AnnotationAssertion( "561.29512") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78784") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:564-36-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:564-36-3") AnnotationAssertion( "KEGG:C09162") AnnotationAssertion( "KNApSAcK:C00001719") AnnotationAssertion( "LINCS:LSM-2437") AnnotationAssertion( "Patent:US2447214") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)ergotaman") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ergocornine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione") AnnotationAssertion( "CHEBI:4820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergocornine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ergocristine) AnnotationAssertion( "Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid.") AnnotationAssertion( "0") AnnotationAssertion( "C35H39N5O5") AnnotationAssertion( "InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1") AnnotationAssertion( "HEFIYUQVAZFDEE-MKTPKCENSA-N") AnnotationAssertion( "609.71470") AnnotationAssertion( "609.29512") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34") AnnotationAssertion( "CHEBI:587000") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:79046") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:511-08-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:511-08-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:511-08-0") AnnotationAssertion( "KEGG:C09164") AnnotationAssertion( "KNApSAcK:C00001720") AnnotationAssertion( "Patent:US2447214") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ergocristine") AnnotationAssertion(Annotation( "ChEMBL") "ergocristine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ergocrystine") AnnotationAssertion( "CHEBI:4821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergocristine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amylmetacresol) AnnotationAssertion( "A phenol having the structure of m-cresol substituted at the 6-position with an amyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18O") AnnotationAssertion( "InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3") AnnotationAssertion( "CKGWFZQGEQJZIL-UHFFFAOYSA-N") AnnotationAssertion( "178.27072") AnnotationAssertion( "178.13577") AnnotationAssertion( "CCCCCc1ccc(C)cc1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2440952") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1300-94-3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-2-pentylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "Amylmetacresol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-amyl-m-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "6-n-amyl-m-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "6-n-pentyl-m-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "6-pentyl-m-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "amylmetacresolum") AnnotationAssertion( "CHEBI:48213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amylmetacresol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antiseptic drug) AnnotationAssertion( "A substance used locally on humans and other animals to destroy harmful microorganisms or to inhibit their activity (cf. disinfectants, which destroy microorganisms found on non-living objects, and antibiotics, which can be transported through the lymphatic system to destroy bacteria within the body).") AnnotationAssertion( "Wikipedia:Antiseptic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiseptic") AnnotationAssertion(Annotation( "ChEBI") "antiseptic agent") AnnotationAssertion(Annotation( "ChEBI") "antiseptic agents") AnnotationAssertion(Annotation( "ChEBI") "antiseptics") AnnotationAssertion(Annotation( "ChEBI") "local antiinfective agents") AnnotationAssertion(Annotation( "ChEBI") "local microbicides") AnnotationAssertion(Annotation( "ChEBI") "topical antiinfective agents") AnnotationAssertion(Annotation( "ChEBI") "topical microbicides") AnnotationAssertion( "CHEBI:48218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiseptic drug") SubClassOf( ) # Class: (disinfectant) AnnotationAssertion( "An antimicrobial agent that is applied to non-living objects to destroy harmful microorganisms or to inhibit their activity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Desinfektionsmittel") AnnotationAssertion(Annotation( "ChEBI") "desinfectant") AnnotationAssertion(Annotation( "ChEBI") "disinfectants") AnnotationAssertion(Annotation( "ChEBI") "disinfecting agent") AnnotationAssertion( "CHEBI:48219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disinfectant") SubClassOf( ) # Class: (ergometrine) AnnotationAssertion( "A monocarboxylic acid amide that is lysergamide in which one of the hydrogens attached to the amide nitrogen is substituted by a 1-hydroxypropan-2-yl group (S-configuration). An ergot alkaloid that has a particularly powerful action on the uterus, its maleate (and formerly tartrate) salt is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23N3O2") AnnotationAssertion( "InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1") AnnotationAssertion( "WVVSZNPYNCNODU-XTQGRXLLSA-N") AnnotationAssertion( "325.40480") AnnotationAssertion( "325.17903") AnnotationAssertion( "C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34") AnnotationAssertion( "CHEBI:296351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94902") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-79-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-79-7") AnnotationAssertion( "DrugBank:DB01253") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1042") AnnotationAssertion( "KEGG:C07543") AnnotationAssertion( "KEGG:D07905") AnnotationAssertion( "KNApSAcK:C00001722") AnnotationAssertion( "MetaCyc:CPD-14457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15038775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16147681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18326144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2195299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24173606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24365208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25036782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25252517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25347567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6457611") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7190615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:887503") AnnotationAssertion( "Patent:US2736728") AnnotationAssertion( "Patent:US2809920") AnnotationAssertion( "Patent:US3141887") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94902") AnnotationAssertion( "Wikipedia:Ergometrine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ergometrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "D-lysergic acid 1-hydroxymethylethylamide") AnnotationAssertion(Annotation( "ChemIDplus") "D-lysergic acid-L-propanolamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ergonovine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Hydroxy-1-methylethyl)-D-(+)-lysergamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(alpha-(hydroxymethyl)ethyl)-D-lysergamide") AnnotationAssertion(Annotation( "ChEBI") "[8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "ergobasine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ergometrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ergometrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ergometrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ergometrinum") AnnotationAssertion(Annotation( "ChemIDplus") "ergotocine") AnnotationAssertion(Annotation( "ChemIDplus") "margonovine") AnnotationAssertion( "CHEBI:4822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergometrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium oxides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium oxides") SubClassOf( ) # Class: (calcium peroxide) AnnotationAssertion( "0") AnnotationAssertion( "CaO2") AnnotationAssertion( "InChI=1S/Ca.O2/c;1-2/q+2;-2") AnnotationAssertion( "LHJQIRIGXXHNLA-UHFFFAOYSA-N") AnnotationAssertion( "72.07680") AnnotationAssertion( "71.95242") AnnotationAssertion( "O1O[Ca]1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1305-79-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1305-79-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1305-79-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:674257") AnnotationAssertion( "KEGG:C18566") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "peroxidocalcium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Calciumperoxid") AnnotationAssertion(Annotation( "ChEBI") "Kalziumperoxid") AnnotationAssertion(Annotation( "ChemIDplus") "calcium dioxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cyc-CaO2") AnnotationAssertion( "CHEBI:48233") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium peroxide") SubClassOf( ) # Class: (chromium oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chromoxide") AnnotationAssertion(Annotation( "ChEBI") "chromium oxides") AnnotationAssertion(Annotation( "ChEBI") "oxides of chromium") AnnotationAssertion( "CHEBI:48235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium oxide") SubClassOf( ) # Class: (trichlorofluoromethane) AnnotationAssertion( "A one-carbon compound that is methane in which the hydrogens have been replaced by three chlorine and one fluorine atom.") AnnotationAssertion( "0") AnnotationAssertion( "CCl3F") AnnotationAssertion( "InChI=1S/CCl3F/c2-1(3,4)5") AnnotationAssertion( "CYRMSUTZVYGINF-UHFFFAOYSA-N") AnnotationAssertion( "137.36720") AnnotationAssertion( "135.90496") AnnotationAssertion( "FC(Cl)(Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1732469") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-69-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-69-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1114326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24189105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5727092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8006631") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1732469") AnnotationAssertion( "Wikipedia:Trichlorofluoromethane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloro(fluoro)methane") AnnotationAssertion(Annotation( "ChemIDplus") "trichlorofluoromethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CFC-11") AnnotationAssertion(Annotation( "ChemIDplus") "Eskimon 11") AnnotationAssertion(Annotation( "ChemIDplus") "Freon 11") AnnotationAssertion(Annotation( "ChemIDplus") "R-11") AnnotationAssertion(Annotation( "ChemIDplus") "Refrigerant 11") AnnotationAssertion(Annotation( "ChemIDplus") "fluorochloroform") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "fluorotrichloromethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monofluorotrichloromethane") AnnotationAssertion(Annotation( "ChemIDplus") "trichlorofluorocarbon") AnnotationAssertion(Annotation( "ChemIDplus") "trichloromonofluoromethane") AnnotationAssertion( "CHEBI:48236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichlorofluoromethane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rizatriptan) AnnotationAssertion( "0") AnnotationAssertion( "C15H19N5") AnnotationAssertion( "InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3") AnnotationAssertion( "ULFRLSNUDGIQQP-UHFFFAOYSA-N") AnnotationAssertion( "269.34506") AnnotationAssertion( "269.16405") AnnotationAssertion( "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7078976") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144034-80-0") AnnotationAssertion( "DrugBank:DB00953") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2393") AnnotationAssertion( "LINCS:LSM-3691") AnnotationAssertion( "Wikipedia:Rizatriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MK 462 free base") AnnotationAssertion(Annotation( "IUPHAR") "N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "risatriptan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "rizatriptan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "rizatriptan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "rizatriptanum") AnnotationAssertion( "CHEBI:48273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rizatriptan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptamine alkaloid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptamine alkaloid") SubClassOf( ) SubClassOf( ) # Class: (triazolopyrazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazolopyrazines") AnnotationAssertion( "CHEBI:48277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazolopyrazine") SubClassOf( ) SubClassOf( ) # Class: (serotonergic drug) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "serotonergic agents") AnnotationAssertion(Annotation( "ChEBI") "serotonergic drugs") AnnotationAssertion(Annotation( "ChEBI") "serotonin drugs") AnnotationAssertion( "CHEBI:48278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serotonergic drug") SubClassOf( ) # Class: (serotonergic antagonist) AnnotationAssertion( "Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-HT antagonists") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptamine antagonists") AnnotationAssertion(Annotation( "ChEBI") "antiserotonergic agents") AnnotationAssertion(Annotation( "ChEBI") "serotonin antagonists") AnnotationAssertion(Annotation( "ChEBI") "serotonin blockaders") AnnotationAssertion( "CHEBI:48279") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serotonergic antagonist") SubClassOf( ) # Class: (butane-1,2,3,4-tetrol) AnnotationAssertion( "A tetritol that is butane substituted by hydroxy groups at positions 1, 2, 3 and 4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O4") AnnotationAssertion( "InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2") AnnotationAssertion( "UNXHWFMMPAWVPI-UHFFFAOYSA-N") AnnotationAssertion( "122.11980") AnnotationAssertion( "122.05791") AnnotationAssertion( "OCC(O)C(O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1735878") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:149-32-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7541-59-5") AnnotationAssertion( "KEGG:C00503") AnnotationAssertion( "KEGG:D08915") AnnotationAssertion( "KNApSAcK:C00001161") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1735878") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butane-1,2,3,4-tetrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2,3,4-tetrahydroxybutane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythrite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Erythrol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phycite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phycitol") AnnotationAssertion( "CHEBI:48299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butane-1,2,3,4-tetrol") SubClassOf( ) # Class: (diclofenac(1-)) AnnotationAssertion( "The conjugate base of diclofenac.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H10Cl2NO2") AnnotationAssertion( "InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1") AnnotationAssertion( "DCOPUUMXTXDBNB-UHFFFAOYSA-M") AnnotationAssertion( "295.14014") AnnotationAssertion( "294.00941") AnnotationAssertion( "[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3560933") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{2-[(2,6-dichlorophenyl)amino]phenyl}acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diclofenac(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fragrance) AnnotationAssertion( "A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Parfuem") AnnotationAssertion(Annotation( "ChEBI") "aroma") AnnotationAssertion(Annotation( "ChEBI") "arome") AnnotationAssertion(Annotation( "ChEBI") "essence") AnnotationAssertion(Annotation( "ChEBI") "parfum") AnnotationAssertion(Annotation( "ChEBI") "perfume") AnnotationAssertion(Annotation( "ChEBI") "scent") AnnotationAssertion( "CHEBI:48318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fragrance") SubClassOf( ) # Class: (adamantan-1-aminium) AnnotationAssertion( "+1") AnnotationAssertion( "C10H18N") AnnotationAssertion( "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1") AnnotationAssertion( "DKNWSYNQZKUICI-UHFFFAOYSA-O") AnnotationAssertion( "152.25666") AnnotationAssertion( "152.14338") AnnotationAssertion( "[NH3+]C12CC3CC(CC(C3)C1)C2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:601974") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adamantan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adamantan-1-aminium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrrolopyrazine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolopyrazines") AnnotationAssertion( "CHEBI:48337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolopyrazine") SubClassOf( ) SubClassOf( ) # Class: (pyrazinoisoquinoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazinoisoquinolines") AnnotationAssertion( "CHEBI:48338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazinoisoquinoline") SubClassOf( ) SubClassOf( ) # Class: (1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine) AnnotationAssertion( "A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by imidazol-1-ylmethyl, 2,4-dichlorophenyl, and [para-(4-acetylpiperazin-1-yl)phenoxy]methyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H28Cl2N4O4") AnnotationAssertion( "InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3") AnnotationAssertion( "XMAYWYJOQHXEEK-UHFFFAOYSA-N") AnnotationAssertion( "531.43048") AnnotationAssertion( "530.14876") AnnotationAssertion( "CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:634785") AnnotationAssertion( "DrugBank:DB01026") AnnotationAssertion( "LINCS:LSM-5148") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (disulfide) AnnotationAssertion( "Compounds of structure RSSR'.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "disulfides") AnnotationAssertion( "CHEBI:48343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disulfide") SubClassOf( ) # Class: (pyrazinopyridoindole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazinopyridoindoles") AnnotationAssertion( "CHEBI:48346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazinopyridoindole") SubClassOf( ) SubClassOf( ) # Class: (triclocarban) AnnotationAssertion( "A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C13H9Cl3N2O") AnnotationAssertion( "InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)") AnnotationAssertion( "ICUTUKXCWQYESQ-UHFFFAOYSA-N") AnnotationAssertion( "315.58200") AnnotationAssertion( "313.97805") AnnotationAssertion( "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2814890") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:101-20-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:101-20-2") AnnotationAssertion( "DrugBank:DB11155") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3630") AnnotationAssertion( "KEGG:D06223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18048496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24461429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24562054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30033524") AnnotationAssertion( "Patent:GB769273") AnnotationAssertion( "Patent:US2818390") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2814890") AnnotationAssertion( "Wikipedia:Triclocarban") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,4,4'-trichloro carbanilide") AnnotationAssertion(Annotation( "ChemIDplus") "3,4,4'-trichlorocarbanilide") AnnotationAssertion(Annotation( "ChemIDplus") "3,4,4'-trichlorodiphenylurea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cutisan") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Nobacter") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Solubacter") AnnotationAssertion(Annotation( "ChemIDplus") "TCC") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triclocarban") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triclocarbanum") AnnotationAssertion( "CHEBI:48347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triclocarban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serine proteinase inhibitor) AnnotationAssertion( "An exogenous or endogenous compound which inhibits serine endopeptidases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "serine proteinase inhibitors") AnnotationAssertion( "CHEBI:48353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serine proteinase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (polar solvent) AnnotationAssertion( "A solvent that is composed of polar molecules. Polar solvents can dissolve ionic compounds or ionisable covalent compounds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polar solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polar solvents") AnnotationAssertion( "CHEBI:48354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polar solvent") SubClassOf( ) # Class: (non-polar solvent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-polar solvent") SubClassOf( ) # Class: (protic solvent) AnnotationAssertion( "A polar solvent that is capable of acting as a hydron (proton) donor.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "protogenic solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protic solvent") SubClassOf( ) SubClassOf( ) # Class: (aprotic solvent) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aprotic solvent") SubClassOf( ) # Class: (polar aprotic solvent) AnnotationAssertion( "A solvent with a comparatively high relative permittivity (or dielectric constant), greater than ca. 15, and a sizable permanent dipole moment, that cannot donate suitably labile hydrogen atoms to form strong hydrogen bonds.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipolar aprotic solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polar aprotic solvent") SubClassOf( ) SubClassOf( ) # Class: (protophilic solvent) AnnotationAssertion( "Solvent that is capable of acting as a hydron (proton) acceptor.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "protophilic solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HBA solvent") AnnotationAssertion(Annotation( "ChEBI") "hydrogen bond acceptor solvent") AnnotationAssertion( "CHEBI:48359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protophilic solvent") SubClassOf( ) SubClassOf( ) # Class: (amphiprotic solvent) AnnotationAssertion( "Self-ionizing solvent possessing both characteristics of Bronsted acids and bases.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amphiprotic solvent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amphiprotic solvent") SubClassOf( ) SubClassOf( ) # Class: (carbamimidic acid) AnnotationAssertion( "0") AnnotationAssertion( "CH4N2O") AnnotationAssertion( "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)") AnnotationAssertion( "XSQUKJJJFZCRTK-UHFFFAOYSA-N") AnnotationAssertion( "60.05534") AnnotationAssertion( "60.03236") AnnotationAssertion( "NC(O)=N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:773698") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4744-36-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carbamimidic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2N-C(=NH)-OH") AnnotationAssertion(Annotation( "IUPAC") "H2N-C(OH)=NH") AnnotationAssertion(Annotation( "IUPAC") "HO-C(=NH)-NH2") AnnotationAssertion(Annotation( "ChEBI") "Isoharnstoff") AnnotationAssertion(Annotation( "ChemIDplus") "carbamimic acid") AnnotationAssertion(Annotation( "IUPAC") "carbonamidimidic acid") AnnotationAssertion(Annotation( "ChemIDplus") "isourea") AnnotationAssertion(Annotation( "ChemIDplus") "pseudourea") AnnotationAssertion( "CHEBI:48376") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamimidic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidic acid) AnnotationAssertion( "Compounds derived from oxoacids RkE(=O)l(OH)m (l =/= 0) by replacing =O by =NR; thus tautomers of amides. In organic chemistry an unspecified imidic acid is generally a carboximidic acid, RC(=NR)(OH).") AnnotationAssertion(Annotation( "ChEBI") "imidic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "imidic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidic acids") AnnotationAssertion(Annotation( "IUPAC") "imino acids") AnnotationAssertion( "CHEBI:48377") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidic acid") SubClassOf( ) SubClassOf( ) # Class: (carboximidic acid) AnnotationAssertion(Annotation( "ChEBI") "carboximidic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "carboximidic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboximidic acids") AnnotationAssertion( "CHEBI:48378") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboximidic acid") SubClassOf( ) SubClassOf( ) # Class: (isourea) AnnotationAssertion( "A carboximidic acid that is the imidic acid tautomer of urea, H2NC(=NH)OH, and its hydrocarbyl derivatives.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isoureas") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isoureas") AnnotationAssertion( "CHEBI:48379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isourea") SubClassOf( ) # Class: (imidazopyridazine) AnnotationAssertion( "An organic heterobicyclic compound that consists of an imidazole ring ortho-fused to a pyridazine ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazopyridazines") AnnotationAssertion( "CHEBI:48382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazopyridazine") SubClassOf( ) SubClassOf( ) # Class: (cinacalcet) AnnotationAssertion( "A secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22F3N") AnnotationAssertion( "InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1") AnnotationAssertion( "VDHAWDNDOKGFTD-MRXNPFEDSA-N") AnnotationAssertion( "357.41203") AnnotationAssertion( "357.17043") AnnotationAssertion( "C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:226256-56-0") AnnotationAssertion( "DrugBank:DB01012") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:647") AnnotationAssertion( "KEGG:D03504") AnnotationAssertion( "LINCS:LSM-5815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16680561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17652181") AnnotationAssertion( "Patent:US2007060645") AnnotationAssertion( "Patent:US6011068") AnnotationAssertion( "Patent:US6211244") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10191346") AnnotationAssertion( "Wikipedia:Cinacalcet") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Patent") "(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine") AnnotationAssertion(Annotation( "Patent") "CNC") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mimpara") AnnotationAssertion(Annotation( "ChemIDplus") "N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cinacalcet") AnnotationAssertion( "CHEBI:48390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinacalcet") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridazinodiazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridazinodiazepines") AnnotationAssertion( "CHEBI:48393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridazinodiazepine") SubClassOf( ) SubClassOf( ) # Class: (methanediol) AnnotationAssertion( "The simplest member of the class of methanediols that is methane in which two of the hydrogens have been substituted by hydroxy groups.") AnnotationAssertion( "0") AnnotationAssertion( "CH4O2") AnnotationAssertion( "InChI=1S/CH4O2/c2-1-3/h2-3H,1H2") AnnotationAssertion( "CKFGINPQOCXMAZ-UHFFFAOYSA-N") AnnotationAssertion( "48.04126") AnnotationAssertion( "48.02113") AnnotationAssertion( "OCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730798") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-57-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:463-57-0") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1730798") AnnotationAssertion( "Wikipedia:Methanediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methanediol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Methandiol") AnnotationAssertion(Annotation( "ChemIDplus") "Methylene glycol") AnnotationAssertion(Annotation( "ChEBI") "dihydroxymethane") AnnotationAssertion(Annotation( "ChEBI") "formaldehyde hydrate") AnnotationAssertion( "CHEBI:48397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanediol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (EC 2.1.1.6 (catechol O-methyltransferase) inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferase) inhibitor that interferes with the action of catechol O-methyltransferase (EC 2.1.1.6).") AnnotationAssertion( "Wikipedia:Catechol_O-methyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "COMT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "COMT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.6 (catechol O-methyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:catechol O-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catechol O-methyltransferase (EC 2.1.1.6) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catechol O-methyltransferase (EC 2.1.1.6) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catechol O-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catechol O-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catechol methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catechol methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catecholamine O-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catecholamine O-methyltransferase inhibitors") AnnotationAssertion( "CHEBI:48406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.6 (catechol O-methyltransferase) inhibitor") SubClassOf( ) # Class: (antiparkinson drug) AnnotationAssertion( "A drug used in the treatment of Parkinson's disease.") AnnotationAssertion( "Wikipedia:Antiparkinson") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiparkinson agent") AnnotationAssertion( "CHEBI:48407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiparkinson drug") SubClassOf( ) # Class: (ethyl vanillin) AnnotationAssertion( "A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O3") AnnotationAssertion( "InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3") AnnotationAssertion( "CBOQJANXLMLOSS-UHFFFAOYSA-N") AnnotationAssertion( "166.17390") AnnotationAssertion( "166.06299") AnnotationAssertion( "[H]C(=O)c1ccc(O)c(OCC)c1") AnnotationAssertion( "CHEBI:31579") AnnotationAssertion( "CHEBI:48389") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1073761") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121-32-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:121-32-4") AnnotationAssertion( "HMDB:HMDB0029665") AnnotationAssertion( "KEGG:D01086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20195833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22146718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3160401") AnnotationAssertion( "Patent:CN101417931") AnnotationAssertion( "Patent:WO2011042365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1073761") AnnotationAssertion( "Wikipedia:Ethylvanillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethoxy-4-hydroxybenzaldehyde") AnnotationAssertion(Annotation( "KEGG_DRUG") "Ethyl vanillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Ethoxy-4-formylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "3-ethoxyprotocatechualdehyde") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-3-ethoxybenzaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "bourbonal") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl protal") AnnotationAssertion(Annotation( "ChemIDplus") "vanilal") AnnotationAssertion( "CHEBI:48408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl vanillin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (olmesartan) AnnotationAssertion( "0") AnnotationAssertion( "C24H26N6O3") AnnotationAssertion( "InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)") AnnotationAssertion( "VTRAEEWXHOVJFV-UHFFFAOYSA-N") AnnotationAssertion( "446.50188") AnnotationAssertion( "446.20664") AnnotationAssertion( "CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7502669") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144689-24-7") AnnotationAssertion( "DrugBank:DB00275") AnnotationAssertion( "LINCS:LSM-5893") AnnotationAssertion( "Wikipedia:Olmesartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid") AnnotationAssertion(Annotation( "IUPHAR") "olmesartan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-(1-hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid") AnnotationAssertion(Annotation( "IUPHAR") "4-(hydroxy-1-methylethyl)-2-propyl-1-{[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-1H-imidazole-5-carboxylic acid") AnnotationAssertion( "CHEBI:48416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olmesartan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biphenylyltetrazole) AnnotationAssertion( "A member of the class of biphenyls that consists of a biphenyl ring system substituted by a tetrazole ring at an unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biphenylyltetrazoles") AnnotationAssertion( "CHEBI:48420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biphenylyltetrazole") SubClassOf( ) SubClassOf( ) # Class: (angiogenesis inhibitor) AnnotationAssertion( "An agent and endogenous substances that antagonize or inhibit the development of new blood vessels.") AnnotationAssertion( "CHEBI:67170") AnnotationAssertion( "Wikipedia:Angiogenesis_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "angiogenesis antagonist") AnnotationAssertion(Annotation( "ChEBI") "angiostatic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-angiogenic agent") AnnotationAssertion( "CHEBI:48422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angiogenesis inhibitor") SubClassOf( ) # Class: (topical anaesthetic) AnnotationAssertion( "A local anesthetic that is used to numb the surface of a body part.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "topical anaesthetics") AnnotationAssertion(Annotation( "ChEBI") "topical anesthetic") AnnotationAssertion( "CHEBI:48425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "topical anaesthetic") SubClassOf( ) # Class: (angiotensin II) AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11128-99-7") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-8-angiotensin I") AnnotationAssertion(Annotation( "IUPHAR") "ang II") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "angiotensina II") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "angiotensinum II") AnnotationAssertion( "CHEBI:48432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angiotensin II") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (angiotensin) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angiotensin") SubClassOf( ) # Class: (triazolopyrimidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazolopyrimidines") SubClassOf( ) SubClassOf( ) # Class: (pyrimidinecarboxamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidinecarboxamides") AnnotationAssertion( "CHEBI:48438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidinecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (pyrimidine 2',3'-dideoxyribonucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine 2',3'-dideoxyribonucleosides") AnnotationAssertion( "CHEBI:48441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine 2',3'-dideoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (purine 2',3'-dideoxyribonucleoside) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine 2',3'-dideoxyribonucleosides") AnnotationAssertion( "CHEBI:48442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine 2',3'-dideoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (amidobenzoic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amidobenzoic acids") AnnotationAssertion( "CHEBI:48470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amidobenzoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbazoles") SubClassOf( ) # Class: (pyrimidopyrimidine) AnnotationAssertion( "An organic heterobicyclic compound with a skeleton consisting of two pyrimidine rings that are ortho-fused to each other at any position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidopyrimidines") AnnotationAssertion( "CHEBI:48514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidopyrimidine") SubClassOf( ) SubClassOf( ) # Class: (7H-xanthine) AnnotationAssertion( "An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4O2") AnnotationAssertion( "InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)") AnnotationAssertion( "LRFVTYWOQMYALW-UHFFFAOYSA-N") AnnotationAssertion( "152.11102") AnnotationAssertion( "152.03343") AnnotationAssertion( "O=c1[nH]c2nc[nH]c2c(=O)[nH]1") AnnotationAssertion( "BPDB:2153") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8733") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-89-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-89-6") AnnotationAssertion( "DrugBank:DB02134") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142613") AnnotationAssertion( "HMDB:HMDB0000292") AnnotationAssertion( "KEGG:C00385") AnnotationAssertion( "KNApSAcK:C00019660") AnnotationAssertion( "MetaCyc:XANTHINE") AnnotationAssertion( "PDBeChem:XAN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8733") AnnotationAssertion( "Wikipedia:Xanthine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xanthine") AnnotationAssertion( "CHEBI:48517") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7H-xanthine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcimimetic) AnnotationAssertion( "A drug that it mimics the action of calcium on tissues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "calcimimetics") AnnotationAssertion( "CHEBI:48525") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcimimetic") SubClassOf( ) # Class: (hydratropic acid) AnnotationAssertion( "A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)") AnnotationAssertion( "YPGCWEMNNLXISK-UHFFFAOYSA-N") AnnotationAssertion( "150.17450") AnnotationAssertion( "150.06808") AnnotationAssertion( "CC(C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1863558") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:492-37-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:492-37-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:506182") AnnotationAssertion( "HMDB:HMDB0011743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11159807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2865113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:412331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:939327") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1863558") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-Hydratropasaeure") AnnotationAssertion(Annotation( "ChEBI") "(+-)-hydratropic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-phenylpropionic acid") AnnotationAssertion(Annotation( "ChEBI") "Hydratropasaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylbenzeneacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-methylphenylacetic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-phenylpropionic acid") AnnotationAssertion( "CHEBI:48526") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydratropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-hydratropic acid) AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1") AnnotationAssertion( "YPGCWEMNNLXISK-ZETCQYMHSA-N") AnnotationAssertion( "150.17450") AnnotationAssertion( "150.06808") AnnotationAssertion( "C[C@H](C(O)=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2044507") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4292113") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-24-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7782-24-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1521971") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-phenylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-Hydratropasaeure") AnnotationAssertion(Annotation( "ChEBI") "(+)-hydratropic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-phenylpropanoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(S)-alpha-methylbenzeneacetic acid") AnnotationAssertion( "CHEBI:48527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-hydratropic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (esculin) AnnotationAssertion( "A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin.") AnnotationAssertion( "0") AnnotationAssertion( "C15H16O9") AnnotationAssertion( "InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1") AnnotationAssertion( "XHCADAYNFIFUHF-TVKJYDDYSA-N") AnnotationAssertion( "340.28210") AnnotationAssertion( "340.07943") AnnotationAssertion( "OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:531-75-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:531-75-9") AnnotationAssertion( "HMDB:HMDB0030820") AnnotationAssertion( "KEGG:C09264") AnnotationAssertion( "KNApSAcK:C00002472") AnnotationAssertion( "MetaCyc:14461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22564167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23497098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23499166") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:95387") AnnotationAssertion( "Wikipedia:Aesculin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Esculin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "6,7-Dihydroxycoumarin 6-glucoside") AnnotationAssertion(Annotation( "ChemIDplus") "6,7-Dihydroxycoumarin-6-O-glucoside") AnnotationAssertion(Annotation( "ChemIDplus") "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin") AnnotationAssertion(Annotation( "ChemIDplus") "7-Hydroxy-6-glucosyloxy-2H-chromene") AnnotationAssertion(Annotation( "ChemIDplus") "Aesculin") AnnotationAssertion(Annotation( "HMDB") "Esculetin 6-O-glucoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Esculoside") AnnotationAssertion(Annotation( "ChEBI") "esculetin 6-beta-D-glucoside") AnnotationAssertion( "CHEBI:4853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esculin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (apomorphine) AnnotationAssertion( "0") AnnotationAssertion( "C17H17NO2") AnnotationAssertion( "InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1") AnnotationAssertion( "VMWNQDUVQKEIOC-CYBMUJFWSA-N") AnnotationAssertion( "267.32240") AnnotationAssertion( "267.12593") AnnotationAssertion( "[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23") AnnotationAssertion( "CHEBI:94845") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:29319") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3653944") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-00-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-00-4") AnnotationAssertion( "DrugBank:DB00714") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:228") AnnotationAssertion( "LINCS:LSM-25611") AnnotationAssertion( "VSDB:2964") AnnotationAssertion( "Wikipedia:Apomorphine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6abeta-aporphine-10,11-diol") AnnotationAssertion(Annotation( "IUPHAR") "apomorphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-10,11-dihydroxyaporphine") AnnotationAssertion(Annotation( "IUPAC") "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(R)-5,6,6a,7-tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol") AnnotationAssertion(Annotation( "ChEBI") "Apomorphin") AnnotationAssertion(Annotation( "ChemIDplus") "R-(-)-apomorphine") AnnotationAssertion( "CHEBI:48538") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apomorphine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-adrenergic drug) AnnotationAssertion( "Any drug that acts on an alpha-adrenergic receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-adrenergic drugs") AnnotationAssertion( "CHEBI:48539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-adrenergic drug") SubClassOf( ) # Class: (beta-adrenergic drug) AnnotationAssertion( "Any of the drugs that act on beta-adrenergic receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-adrenergic drugs") AnnotationAssertion( "CHEBI:48540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-adrenergic drug") SubClassOf( ) # Class: (methanesulfonates) AnnotationAssertion( "Esters or salts of methanesulfonic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methanesulfonates") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrimidinethione) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidinethiones") AnnotationAssertion( "CHEBI:48546") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidinethione") SubClassOf( ) SubClassOf( ) # Class: (tolrestat) AnnotationAssertion( "0") AnnotationAssertion( "C16H14F3NO3S") AnnotationAssertion( "InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)") AnnotationAssertion( "LUBHDINQXIHVLS-UHFFFAOYSA-N") AnnotationAssertion( "357.34851") AnnotationAssertion( "357.06465") AnnotationAssertion( "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O") AnnotationAssertion( "CHEBI:46009") AnnotationAssertion( "CHEBI:9621") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4208277") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82964-04-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82964-04-3") AnnotationAssertion( "DrugBank:DB02383") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2704") AnnotationAssertion( "KEGG:C01621") AnnotationAssertion( "KEGG:D02323") AnnotationAssertion( "PDBeChem:TOL") AnnotationAssertion( "Patent:EP59596") AnnotationAssertion( "Wikipedia:Tolrestat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbonothioyl}-N-methylglycine") AnnotationAssertion(Annotation( "PDBeChem") "TOLRESTAT") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolrestat") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Alredase") AnnotationAssertion(Annotation( "ChemIDplus") "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine") AnnotationAssertion(Annotation( "IUPAC") "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolrestat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolrestatum") AnnotationAssertion( "CHEBI:48549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolrestat") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.21 (aldehyde reductase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of aldehyde reductase (EC 1.1.1.21).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ALR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ALR2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.21 (aldehyde reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.21 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.21 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-aldopentose reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-aldopentose reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-aldose reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-aldose reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase (EC 1.1.1.21) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase (EC 1.1.1.21) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alditol:NAD(P)(+) 1-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alditol:NAD(P)(+) 1-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alditol:NADP oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alditol:NADP oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alditol:NADP(+) 1-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alditol:NADP(+) 1-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldose reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldose reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "polyol dehydrogenase (NADP(+)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "polyol dehydrogenase (NADP(+)) inhibitors") AnnotationAssertion( "CHEBI:48550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.21 (aldehyde reductase) inhibitor") SubClassOf( ) # Class: (medetomidine) AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2") AnnotationAssertion( "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)") AnnotationAssertion( "CUHVIMMYOGQXCV-UHFFFAOYSA-N") AnnotationAssertion( "200.27962") AnnotationAssertion( "200.13135") AnnotationAssertion( "CC(c1c[nH]cn1)c1cccc(C)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4865231") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86347-14-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1655") AnnotationAssertion( "LINCS:LSM-1722") AnnotationAssertion( "PPDB:1771") AnnotationAssertion( "Patent:GB2101114") AnnotationAssertion( "Patent:US4544664") AnnotationAssertion( "VSDB:1771") AnnotationAssertion( "Wikipedia:Medetomidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medetomidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medetomidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medetomidinum") AnnotationAssertion( "CHEBI:48552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medetomidine") SubClassOf( ) # Class: (levomedetomidine) AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2") AnnotationAssertion( "InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m1/s1") AnnotationAssertion( "CUHVIMMYOGQXCV-LLVKDONJSA-N") AnnotationAssertion( "200.27962") AnnotationAssertion( "200.13135") AnnotationAssertion( "C[C@@H](c1c[nH]cn1)c1cccc(C)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5906876") AnnotationAssertion( "VSDB:1817") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1R)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levomedetomidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylindole) AnnotationAssertion(Annotation( "ChEBI") "phenylindole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenylindoles") AnnotationAssertion( "CHEBI:48559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylindole") SubClassOf( ) # Class: (esmolol) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used as the hydrochloride salt in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. While the S enantiomer possesses all of the heart rate control, both enantiomers contribute to lowering blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO4") AnnotationAssertion( "295.375") AnnotationAssertion( "295.17836") AnnotationAssertion( "CHEBI:143354") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5287174") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103598-03-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103598-03-4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81147-92-4") AnnotationAssertion( "DrugBank:DB00187") AnnotationAssertion( "HMDB:HMDB0014333") AnnotationAssertion( "KEGG:C06980") AnnotationAssertion( "KEGG:D07916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16118074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24500140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25105423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25575405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26073350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26137757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26316443") AnnotationAssertion( "Patent:EP41491") AnnotationAssertion( "Patent:EP53435") AnnotationAssertion( "Patent:US4593119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5287174") AnnotationAssertion( "Wikipedia:Esmolol") AnnotationAssertion(Annotation( "ChEMBL") "ESMOLOL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Esmolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-esmolol") AnnotationAssertion(Annotation( "ChEBI") "(+-)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate") AnnotationAssertion(Annotation( "ChEMBL") "3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "esmolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esmolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esmololum") AnnotationAssertion(Annotation( "ChEBI") "methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate") AnnotationAssertion( "CHEBI:4856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esmolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dopaminergic agent) AnnotationAssertion( "A drug used for its effects on dopamine receptors, on the life cycle of dopamine, or on the survival of dopaminergic neurons.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dopamine agent") AnnotationAssertion(Annotation( "ChEBI") "dopamine agents") AnnotationAssertion(Annotation( "ChEBI") "dopamine drug") AnnotationAssertion(Annotation( "ChEBI") "dopamine drugs") AnnotationAssertion(Annotation( "ChEBI") "dopaminergic agents") AnnotationAssertion( "CHEBI:48560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopaminergic agent") SubClassOf( ) # Class: (dopaminergic antagonist) AnnotationAssertion( "A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dopamine antagonist") AnnotationAssertion(Annotation( "ChEBI") "dopamine blocker") AnnotationAssertion(Annotation( "ChEBI") "dopamine receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "dopaminergic antagonists") AnnotationAssertion( "CHEBI:48561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopaminergic antagonist") SubClassOf( ) SubClassOf( ) # Class: (methylsulfanyl group) AnnotationAssertion( "0") AnnotationAssertion( "CH3S") AnnotationAssertion( "47.10052") AnnotationAssertion( "46.99555") AnnotationAssertion( "CS*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylsulfanyl") AnnotationAssertion(Annotation( "UniProt") "methylsulfanyl group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "CH3-S-") AnnotationAssertion(Annotation( "IUPAC") "methylthio") AnnotationAssertion(Annotation( "ChEBI") "methylthio group") AnnotationAssertion( "CHEBI:48563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylsulfanyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl 17-hydroxy-20xi-yohimban-16-carboxylate) AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O3") AnnotationAssertion( "InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3") AnnotationAssertion( "BLGXFZZNTVWLAY-UHFFFAOYSA-N") AnnotationAssertion( "354.44282") AnnotationAssertion( "354.19434") AnnotationAssertion( "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:97273") AnnotationAssertion( "LINCS:LSM-1614") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 17-hydroxy-20xi-yohimban-16-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl 17-hydroxy-20xi-yohimban-16-carboxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (phenylbutazone) AnnotationAssertion( "A member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20N2O2") AnnotationAssertion( "InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3") AnnotationAssertion( "VYMDGNCVAMGZFE-UHFFFAOYSA-N") AnnotationAssertion( "308.37430") AnnotationAssertion( "308.15248") AnnotationAssertion( "CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:44635") AnnotationAssertion( "CHEBI:8091") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:290080") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-33-9") AnnotationAssertion( "DrugBank:DB00812") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2145") AnnotationAssertion( "HMDB:HMDB0014950") AnnotationAssertion( "KEGG:C07440") AnnotationAssertion( "KEGG:D00510") AnnotationAssertion( "LINCS:LSM-2219") AnnotationAssertion( "PDBeChem:P1Z") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11264893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12692637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13010905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13048452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13747451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19614844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20176071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21668837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22082440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23369749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23525812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25287371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26090772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26808199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7655439") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:290080") AnnotationAssertion( "VSDB:1775") AnnotationAssertion( "Wikipedia:Phenylbutazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-butyl-1,2-diphenylpyrazolidine-3,5-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylbutazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine") AnnotationAssertion(Annotation( "PDBeChem") "4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE") AnnotationAssertion(Annotation( "ChemIDplus") "4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenbutazone") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylbutazon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenilbutazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenylbutazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenylbutazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenylbutazonum") AnnotationAssertion( "CHEBI:48574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylbutazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bipiperidines) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bipiperidines") SubClassOf( ) SubClassOf( ) # Class: (radical scavenger) AnnotationAssertion( "A role played by a substance that can react readily with, and thereby eliminate, radicals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "free radical scavengers") AnnotationAssertion(Annotation( "ChEBI") "free-radical scavenger") AnnotationAssertion( "CHEBI:48578") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radical scavenger") SubClassOf( ) # Class: (estazolam) AnnotationAssertion( "A triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia.") AnnotationAssertion( "0") AnnotationAssertion( "C16H11ClN4") AnnotationAssertion( "InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2") AnnotationAssertion( "CDCHDCWJMGXXRH-UHFFFAOYSA-N") AnnotationAssertion( "294.73800") AnnotationAssertion( "294.06722") AnnotationAssertion( "Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1") AnnotationAssertion( "CHEBI:149847") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1220868") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29975-16-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:29975-16-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:29975-16-4") AnnotationAssertion( "DrugBank:DB01215") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1056") AnnotationAssertion( "KEGG:D00311") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7154007") AnnotationAssertion( "Patent:DE1955349") AnnotationAssertion( "Patent:DE2012190") AnnotationAssertion( "Patent:DE2114441") AnnotationAssertion( "Patent:US3701782") AnnotationAssertion( "Wikipedia:Estazolam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "estazolam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "estazolamum") AnnotationAssertion( "CHEBI:4858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estazolam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heteroarylpiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heteroarylpiperidines") AnnotationAssertion( "CHEBI:48585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroarylpiperidine") SubClassOf( ) # Class: (aminopiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminopiperidines") AnnotationAssertion( "CHEBI:48588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminopiperidine") SubClassOf( ) # Class: (piperidones) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidone") AnnotationAssertion( "CHEBI:48589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidones") SubClassOf( ) SubClassOf( ) # Class: (hydroxypiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxypiperidines") AnnotationAssertion( "CHEBI:48590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypiperidine") SubClassOf( ) # Class: (N-acylpiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylpiperidines") AnnotationAssertion( "CHEBI:48591") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylpiperidine") SubClassOf( ) SubClassOf( ) # Class: (piperidinecarboxamide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidinecarboxamides") AnnotationAssertion( "CHEBI:48592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidinecarboxamide") SubClassOf( ) SubClassOf( ) # Class: (benzocycloheptapyridine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzocycloheptapyridines") AnnotationAssertion( "CHEBI:48593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzocycloheptapyridine") SubClassOf( ) SubClassOf( ) # Class: (pyranoindolizinoquinoline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyranoindolizinoquinolines") AnnotationAssertion( "CHEBI:48626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyranoindolizinoquinoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (piperidinecarboxylate ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidinecarboxylate esters") AnnotationAssertion( "CHEBI:48630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidinecarboxylate ester") SubClassOf( ) SubClassOf( ) # Class: (piperidinium ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "piperidinium ions") AnnotationAssertion( "CHEBI:48633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidinium ion") SubClassOf( ) SubClassOf( ) # Class: (1,3-thiazolemonocarboxylic acid) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-thiazolemonocarboxylic acids") AnnotationAssertion( "CHEBI:48652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-thiazolemonocarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (pyrazolylpiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazolylpiperidines") AnnotationAssertion( "CHEBI:48654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolylpiperidine") SubClassOf( ) SubClassOf( ) # Class: (tranexamic acid) AnnotationAssertion( "0") AnnotationAssertion( "C8H15NO2") AnnotationAssertion( "InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-") AnnotationAssertion( "GYDJEQRTZSCIOI-LJGSYFOKSA-N") AnnotationAssertion( "157.21024") AnnotationAssertion( "157.11028") AnnotationAssertion( "NC[C@H]1CC[C@@H](CC1)C(O)=O") AnnotationAssertion( "CHEBI:32252") AnnotationAssertion( "CHEBI:40715") AnnotationAssertion( "CHEBI:48421") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2207452") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1197-18-8") AnnotationAssertion( "DrugBank:DB00302") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2713") AnnotationAssertion( "KEGG:D01136") AnnotationAssertion( "PDBeChem:AMH") AnnotationAssertion( "Patent:NL6503605") AnnotationAssertion( "Patent:US3499925") AnnotationAssertion( "Wikipedia:Tranexamic_Acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Tranexamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trans-4-(aminomethyl)cyclohexanecarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cyklokapron") AnnotationAssertion(Annotation( "PDBeChem") "TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "Tranexamsaeure") AnnotationAssertion(Annotation( "DrugBank") "Tranhexamic acid") AnnotationAssertion(Annotation( "DrugBank") "Trans AMCHA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide tranexamique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido tranexamico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum tranexamicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tranexamic acid") AnnotationAssertion(Annotation( "DrugBank") "tranexmic acid") AnnotationAssertion(Annotation( "ChemIDplus") "trans-4-(aminomethyl)cyclohexanecarboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "trans-Amcha") AnnotationAssertion(Annotation( "DrugBank") "trans-Tranexamic acid") AnnotationAssertion( "CHEBI:48669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tranexamic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antifibrinolytic drug) AnnotationAssertion( "A drug that prevent fibrinolysis or lysis of a blood clot or thrombus.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antifibrinolytic agent") AnnotationAssertion(Annotation( "ChEBI") "antifibrinolytic agents") AnnotationAssertion(Annotation( "ChEBI") "antifibrinolytic drugs") AnnotationAssertion( "CHEBI:48675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifibrinolytic drug") SubClassOf( ) # Class: (fibrin modulating drug) AnnotationAssertion( "A drug that affects the function of fibrin in blood coagulation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fibrin modulating agent") AnnotationAssertion(Annotation( "ChEBI") "fibrin modulating agents") AnnotationAssertion(Annotation( "ChEBI") "fibrin modulating drugs") AnnotationAssertion( "CHEBI:48676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fibrin modulating drug") SubClassOf( ) # Class: (estramustine) AnnotationAssertion( "A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C23H31Cl2NO3") AnnotationAssertion( "InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1") AnnotationAssertion( "FRPJXPJMRWBBIH-RBRWEJTLSA-N") AnnotationAssertion( "440.40300") AnnotationAssertion( "439.16810") AnnotationAssertion( "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5637599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2998-57-4") AnnotationAssertion( "DrugBank:DB01196") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1065") AnnotationAssertion( "HMDB:HMDB0015327") AnnotationAssertion( "KEGG:C11228") AnnotationAssertion( "KEGG:D04066") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11131983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15762353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7638085") AnnotationAssertion( "Patent:BE646319") AnnotationAssertion( "Patent:US3299104") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5637599") AnnotationAssertion( "Wikipedia:Estramustine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estramustine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)") AnnotationAssertion(Annotation( "ChemIDplus") "Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "estramustina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "estramustine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "estramustinum") AnnotationAssertion( "CHEBI:4868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estramustine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzothiazepine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzothiazepines") AnnotationAssertion( "CHEBI:48684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiazepine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (agonist) AnnotationAssertion( "Substance which binds to cell receptors normally responding to naturally occurring substances and which produces a response of its own.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agonista") AnnotationAssertion(Annotation( "ChEBI") "agoniste") AnnotationAssertion(Annotation( "ChEBI") "agonists") AnnotationAssertion( "CHEBI:48705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "agonist") SubClassOf( ) # Class: (antagonist) AnnotationAssertion( "Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antagonista") AnnotationAssertion(Annotation( "ChEBI") "antagoniste") AnnotationAssertion(Annotation( "ChEBI") "antagonists") AnnotationAssertion( "CHEBI:48706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antagonist") SubClassOf( ) # Class: (argatroban) AnnotationAssertion( "CHEBI:184") AnnotationAssertion( "CHEBI:44028") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "argatroban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((-)-lobeline) AnnotationAssertion( "An optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H27NO2") AnnotationAssertion( "InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1") AnnotationAssertion( "MXYUKLILVYORSK-HBMCJLEFSA-N") AnnotationAssertion( "337.45530") AnnotationAssertion( "337.20418") AnnotationAssertion( "[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1") AnnotationAssertion( "CHEBI:43901") AnnotationAssertion( "CHEBI:6509") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91532") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-69-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-69-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-69-7") AnnotationAssertion( "KEGG:C07475") AnnotationAssertion( "KEGG:D02364") AnnotationAssertion( "KNApSAcK:C00002053") AnnotationAssertion( "LINCS:LSM-5744") AnnotationAssertion( "PDBeChem:L0B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Lobeline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(6-(beta-Hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone") AnnotationAssertion(Annotation( "ChemIDplus") "8,10-Diphenyllobelionol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Inflatine") AnnotationAssertion(Annotation( "PDBeChem") "LOBELINE") AnnotationAssertion(Annotation( "ChemIDplus") "Lobelin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lobelina") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lobeline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lobelinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Lobnico") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-Lobeline") AnnotationAssertion( "CHEBI:48723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-lobeline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (estropipate) AnnotationAssertion( "0") AnnotationAssertion( "C18H22O5S.C4H10N2") AnnotationAssertion( "C22H32N2O5S") AnnotationAssertion( "InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1") AnnotationAssertion( "HZEQBCVBILBTEP-ZFINNJDLSA-N") AnnotationAssertion( "436.567") AnnotationAssertion( "436.20319") AnnotationAssertion( "[C@@]12([C@@](C3=C(C=C(OS(=O)(=O)O)C=C3)CC1)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H].C1CNCCN1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7280-37-7") AnnotationAssertion( "KEGG:D00948") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Estropipate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperazine estrone sulfate") AnnotationAssertion( "CHEBI:4873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estropipate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminosilicate mineral) AnnotationAssertion( "Silicate minerals that contain aluminium, silicon, and oxygen, together with other ions. They are a major component of clay minerals.") AnnotationAssertion( "Wikipedia:Aluminosilicate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alumosilikat") AnnotationAssertion(Annotation( "ChEBI") "Alumosilikate") AnnotationAssertion(Annotation( "ChEBI") "aluminosilicates") AnnotationAssertion(Annotation( "ChEBI") "aluminosilicato") AnnotationAssertion( "CHEBI:48730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminosilicate mineral") SubClassOf( ) # Class: (N-oxyethylpiperidine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-oxyethylpiperidines") AnnotationAssertion( "CHEBI:48737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-oxyethylpiperidine") SubClassOf( ) SubClassOf( ) # Class: (etanercept) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:185243-69-0") AnnotationAssertion( "DrugBank:DB00005") AnnotationAssertion( "KEGG:C07897") AnnotationAssertion( "KEGG:D00742") AnnotationAssertion( "Patent:US5605690") AnnotationAssertion( "Patent:WO946476") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etanercept") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:4875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etanercept") SubClassOf( ) # Class: (etacrynic acid) AnnotationAssertion( "An aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C13H12Cl2O4") AnnotationAssertion( "InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)") AnnotationAssertion( "AVOLMBLBETYQHX-UHFFFAOYSA-N") AnnotationAssertion( "303.13800") AnnotationAssertion( "302.01126") AnnotationAssertion( "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1915060") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-54-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:58-54-8") AnnotationAssertion( "DrugBank:DB00903") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1071") AnnotationAssertion( "HMDB:HMDB0015039") AnnotationAssertion( "KEGG:D00313") AnnotationAssertion( "LINCS:LSM-3420") AnnotationAssertion( "PDBeChem:EAA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7932170") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1915060") AnnotationAssertion( "Wikipedia:Etacrynic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Crinuryl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Edecril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Edecrina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Endecril") AnnotationAssertion(Annotation( "DrugBank") "Etacrinic acid") AnnotationAssertion(Annotation( "DrugBank") "Ethacrynate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hidromedin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hydromedin") AnnotationAssertion(Annotation( "DrugBank") "Methylenebutyrylphenoxyacetic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mingit") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Otacril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Reomax") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Taladren") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Uregit") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide etacrynique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido etacrinico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum etacrynicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "etacrynic acid") AnnotationAssertion(Annotation( "ChemIDplus") "ethacrynic acid") AnnotationAssertion( "CHEBI:4876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etacrynic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethambutol) AnnotationAssertion( "An ethylenediamine derivative that is ethane-1,2-diamine in which one hydrogen attached to each of the nitrogens is sutstituted by a 1-hydroxybutan-2-yl group (S,S-configuration). It is a bacteriostatic antimycobacterial drug, effective against Mycobacterium tuberculosis and some other mycobacteria. It is used (as the dihydrochloride salt) in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol is used alone.") AnnotationAssertion( "0") AnnotationAssertion( "C10H24N2O2") AnnotationAssertion( "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1") AnnotationAssertion( "AEUTYOVWOVBAKS-UWVGGRQHSA-N") AnnotationAssertion( "204.30980") AnnotationAssertion( "204.18378") AnnotationAssertion( "CC[C@@H](CO)NCCN[C@@H](CC)CO") AnnotationAssertion( "CHEBI:133410") AnnotationAssertion( "CHEBI:659237") AnnotationAssertion( "CHEBI:678172") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6312870") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-55-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-55-5") AnnotationAssertion( "DrugBank:DB00330") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1073") AnnotationAssertion( "KEGG:C06984") AnnotationAssertion( "KEGG:D07925") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10649975") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10966749") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12182855") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14695841") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14698152") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15225698") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16005211") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16759086") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16870429") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17210775") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17239593") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17276683") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17315960") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17331717") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17562368") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17851083") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17888665") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19524332") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19648006") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3934384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6312870") AnnotationAssertion( "Wikipedia:Ethambutol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,2'S)-2,2'-(ethane-1,2-diyldiimino)dibutan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethambutol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-2,2'-(ethylenediimino)di-1-butanol") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-N,N'-bis(1-(hydroxymethyl)propyl)ethylenediamine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-S,S-ethambutol") AnnotationAssertion(Annotation( "ChEBI") "(+)-ethambutol") AnnotationAssertion(Annotation( "ChEBI") "(2S,7S)-2,7-diethyl-3,6-diazaoctane-1,8-diol") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-ethambutol") AnnotationAssertion(Annotation( "ChEBI") "EMB") AnnotationAssertion(Annotation( "ChEMBL") "S,S-Ethambutol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etambutol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethambutol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethambutolum") AnnotationAssertion( "CHEBI:4877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethambutol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clavulanate) AnnotationAssertion( "The conjugate base of clavulanic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H8NO5") AnnotationAssertion( "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1") AnnotationAssertion( "HZZVJAQRINQKSD-PBFISZAISA-M") AnnotationAssertion( "198.15280") AnnotationAssertion( "198.04080") AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25492589") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "UniProt") "clavulanate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "clavulanic acid anion") AnnotationAssertion( "CHEBI:487869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clavulanate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trichloroacetaldehyde) AnnotationAssertion( "An organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups.") AnnotationAssertion( "0") AnnotationAssertion( "C2HCl3O") AnnotationAssertion( "InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H") AnnotationAssertion( "HFFLGKNGCAIQMO-UHFFFAOYSA-N") AnnotationAssertion( "147.38800") AnnotationAssertion( "145.90930") AnnotationAssertion( "[H]C(=O)C(Cl)(Cl)Cl") AnnotationAssertion( "CHEBI:34621") AnnotationAssertion( "CHEBI:48812") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506422") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75-87-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75-87-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:75-87-6") AnnotationAssertion( "DrugBank:DB02650") AnnotationAssertion( "KEGG:C14866") AnnotationAssertion( "PDBeChem:CLX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14975357") AnnotationAssertion( "Patent:CN102030623") AnnotationAssertion( "Patent:CN102108046") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506422") AnnotationAssertion( "Wikipedia:Chloral") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trichloroacetaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trichloroacetaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2,2-trichloroethanal") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloral") AnnotationAssertion(Annotation( "PDBeChem") "TRI-CHLORO-ACETALDEHYDE") AnnotationAssertion( "CHEBI:48814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichloroacetaldehyde") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyano group) AnnotationAssertion( "0") AnnotationAssertion( "CN") AnnotationAssertion( "26.017") AnnotationAssertion( "26.00307") AnnotationAssertion( "C(#N)*") AnnotationAssertion( "CHEBI:36824") AnnotationAssertion( "CHEBI:48818") AnnotationAssertion( "PDBeChem:CYN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyanido") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyano") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-C#N") AnnotationAssertion(Annotation( "IUPAC") "-CN") AnnotationAssertion(Annotation( "PDBeChem") "CYANIDE GROUP") AnnotationAssertion(Annotation( "IUPAC") "NC-") AnnotationAssertion(Annotation( "ChEBI") "carbonitrile group") AnnotationAssertion( "CHEBI:48819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyano group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethchlorvynol) AnnotationAssertion( "Propargyl alcohol in which the methylene hydrogens are substituted by ethyl and 2-chlorovinyl groups. A hypnotic and sedative, it is used for treatment of insomnia in some cases where an intolerance or allergy to more commonly used drugs exists.") AnnotationAssertion( "0") AnnotationAssertion( "C7H9ClO") AnnotationAssertion( "InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3") AnnotationAssertion( "ZEHYJZXQEQOSON-UHFFFAOYSA-N") AnnotationAssertion( "144.59900") AnnotationAssertion( "144.03419") AnnotationAssertion( "[H]C(Cl)=CC(O)(CC)C#C") AnnotationAssertion( "CHEBI:119469") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-18-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113-18-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:113-18-8") AnnotationAssertion( "DrugBank:DB00189") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1078") AnnotationAssertion( "KEGG:C07833") AnnotationAssertion( "KEGG:D00704") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7143353") AnnotationAssertion( "Patent:US2746900") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-chloro-3-ethylpent-1-en-4-yn-3-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-chloro-3-ethyl-1-penten-4-yn-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "3-(beta-chlorovinyl)-1-pentyn-3-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-chlorovinyl ethyl ethynyl carbinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etclorvinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethchlorvynol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethchlorvynolum") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl beta-chlorovinyl ethynyl carbinol") AnnotationAssertion( "CHEBI:4882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethchlorvynol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethinamate) AnnotationAssertion( "A carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)") AnnotationAssertion( "GXRZIMHKGDIBEW-UHFFFAOYSA-N") AnnotationAssertion( "167.20500") AnnotationAssertion( "167.09463") AnnotationAssertion( "NC(=O)OC1(CCCCC1)C#C") AnnotationAssertion( "CHEBI:553538") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:126-52-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:126-52-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:126-52-3") AnnotationAssertion( "DrugBank:DB01031") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1081") AnnotationAssertion( "HMDB:HMDB0015165") AnnotationAssertion( "KEGG:C07832") AnnotationAssertion( "KEGG:D00703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2885000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5252608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:560472") AnnotationAssertion( "Patent:US2816910") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1946056") AnnotationAssertion( "Wikipedia:Ethinamate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethynylcyclohexyl carbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethinamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-ethynylcyclohexanol carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Aethinyl-cyclohexyl-carbamat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethinamate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethinamatum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etinamato") AnnotationAssertion( "CHEBI:4884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethinamate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (roxithromycin) AnnotationAssertion( "Semisynthetic derivative of erythromycin A.") AnnotationAssertion( "0") AnnotationAssertion( "C41H76N2O15") AnnotationAssertion( "InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1") AnnotationAssertion( "RXZBMPWDPOLZGW-HITVVWEBSA-N") AnnotationAssertion( "837.04662") AnnotationAssertion( "836.52457") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6951235") AnnotationAssertion( "DrugBank:DB00778") AnnotationAssertion( "LINCS:LSM-20929") AnnotationAssertion( "Patent:FR2473525") AnnotationAssertion( "Patent:US4349545") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-4-(2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12,13-trihydroxy-10-{[(2-methoxyethoxy)methoxy]imino}-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Patent") "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin") AnnotationAssertion( "CHEBI:48844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "roxithromycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heterocyclic fatty acid) AnnotationAssertion( "Any fatty acid containing a ring composed of atoms including at least one heteroatom.") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic fatty acids") AnnotationAssertion( "CHEBI:48847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterocyclic fatty acid") SubClassOf( ) SubClassOf( ) # Class: (erythronolide A) AnnotationAssertion( "0") AnnotationAssertion( "C21H38O8") AnnotationAssertion( "InChI=1S/C21H38O8/c1-8-14-21(7,28)18(25)11(3)15(22)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)29-14/h10-14,16-18,23-25,27-28H,8-9H2,1-7H3/t10-,11+,12+,13-,14-,16+,17-,18-,20-,21-/m1/s1") AnnotationAssertion( "YVTFLQUPRIIRFE-QUMKBVJLSA-N") AnnotationAssertion( "418.52162") AnnotationAssertion( "418.25667") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4570921") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26754-37-0") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,6,7,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Erythronolid A") AnnotationAssertion( "CHEBI:48848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythronolide A") SubClassOf( ) # Class: (ethionamide) AnnotationAssertion( "A thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10N2S") AnnotationAssertion( "InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)") AnnotationAssertion( "AEOCXXJPGCBFJA-UHFFFAOYSA-N") AnnotationAssertion( "166.24448") AnnotationAssertion( "166.05647") AnnotationAssertion( "CCc1cc(ccn1)C(N)=S") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:116474") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:536-33-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:536-33-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:536-33-4") AnnotationAssertion( "DrugBank:DB00609") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1083") AnnotationAssertion( "HMDB:HMDB0014747") AnnotationAssertion( "KEGG:C07665") AnnotationAssertion( "KEGG:D00591") AnnotationAssertion( "LINCS:LSM-5620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14651620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15673755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15850780") AnnotationAssertion( "Patent:GB800250") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:116474") AnnotationAssertion( "Wikipedia:Ethionamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethylpyridine-4-carbothioamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethionamide") AnnotationAssertion(Annotation( "UniProt") "ethionamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ethyl-4-thiopyridylamide") AnnotationAssertion(Annotation( "DrugBank") "ETH") AnnotationAssertion(Annotation( "DrugBank") "ETP") AnnotationAssertion(Annotation( "DrugBank") "Ethinamide") AnnotationAssertion(Annotation( "DrugBank") "Ethioniamide") AnnotationAssertion(Annotation( "DrugBank") "Ethylisothiamide") AnnotationAssertion(Annotation( "DrugBank") "Ethyonomide") AnnotationAssertion(Annotation( "DrugBank") "Etionamid") AnnotationAssertion(Annotation( "DrugBank") "Etionamide") AnnotationAssertion(Annotation( "DrugBank") "Etioniamid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Trecator") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethionamidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etionamida") AnnotationAssertion( "CHEBI:4885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethionamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkyloxynaphthalene) AnnotationAssertion( "Naphthalenes in which one or more alkyloxy groups are bonded to a naphthalene ring system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkoxynaphthalenes") AnnotationAssertion(Annotation( "ChEBI") "alkyloxynaphthalenes") AnnotationAssertion( "CHEBI:48850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyloxynaphthalene") SubClassOf( ) SubClassOf( ) # Class: (methoxynaphthalene) AnnotationAssertion( "Any alkyloxynaphthalene bearing one or more methoxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxynaphthalene") SubClassOf( ) # Class: (sulfurous acid) AnnotationAssertion( "0") AnnotationAssertion( "H2O3S") AnnotationAssertion( "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)") AnnotationAssertion( "LSNNMFCWUKXFEE-UHFFFAOYSA-N") AnnotationAssertion( "82.08008") AnnotationAssertion( "81.97247") AnnotationAssertion( "OS(O)=O") AnnotationAssertion( "CHEBI:26837") AnnotationAssertion( "CHEBI:9344") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7782-99-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1458") AnnotationAssertion( "KEGG:C00094") AnnotationAssertion( "KNApSAcK:C00019662") AnnotationAssertion( "PDBeChem:SO3") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0348") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfurous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydrogen trioxosulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihydroxidooxidosulfur") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfurous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxosulfuric acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2SO3") AnnotationAssertion(Annotation( "IUPAC") "S(O)(OH)2") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfite") AnnotationAssertion(Annotation( "IUPAC") "[SO(OH)2]") AnnotationAssertion(Annotation( "ChEBI") "acide sulfureux") AnnotationAssertion(Annotation( "ChEBI") "acido sulfuroso") AnnotationAssertion(Annotation( "ChemIDplus") "schweflige Saeure") AnnotationAssertion(Annotation( "ChemIDplus") "sulphurous acid") AnnotationAssertion( "CHEBI:48854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfurous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfite salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfite salt") SubClassOf( ) SubClassOf( ) # Class: (benzothiadiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzothiadiazoles") AnnotationAssertion( "CHEBI:48864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiadiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ethosuximide) AnnotationAssertion( "A dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures.") AnnotationAssertion( "0") AnnotationAssertion( "C7H11NO2") AnnotationAssertion( "InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)") AnnotationAssertion( "HAPOVYFOVVWLRS-UHFFFAOYSA-N") AnnotationAssertion( "141.16770") AnnotationAssertion( "141.07898") AnnotationAssertion( "CCC1(C)CC(=O)NC1=O") AnnotationAssertion( "CHEBI:131811") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-67-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-67-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-67-8") AnnotationAssertion( "Chemspider:3175") AnnotationAssertion( "DrugBank:DB00593") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1087") AnnotationAssertion( "HMDB:HMDB0014731") AnnotationAssertion( "KEGG:C07505") AnnotationAssertion( "KEGG:D00539") AnnotationAssertion( "LINCS:LSM-5195") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16606760") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1681105") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17011080") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17046248") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17451232") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17481896") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1847429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18949032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19005061") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1992141") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2061925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21332949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21945797") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2296016") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2308142") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3336019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3820228") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8246220") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8627613") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8691481") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9016327") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:117054") AnnotationAssertion( "Wikipedia:Ethosuximide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethyl-3-methylpyrrolidine-2,5-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethosuximide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-ethyl-2-methylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") "2-ethyl-2-methylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-2-ethylsuccinimide") AnnotationAssertion(Annotation( "ChEBI") "3-ethyl-3-methyl-2,5-pyrrolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "3-ethyl-3-methylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-3-ethylpyrrolidine-2,5-dione") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-3-ethylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") "Aethosuximide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-ethyl-alpha-methylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-methyl-alpha-ethylsuccinimide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethosuximide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ethosuximide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethosuximidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etosuximida") AnnotationAssertion(Annotation( "ChEBI") "gamma-ethyl-gamma-methyl-succinimide") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-methyl-gamma-ethyl-succinimide") AnnotationAssertion( "CHEBI:4887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethosuximide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholinergic antagonist) AnnotationAssertion( "Any drug that binds to but does not activate cholinergic receptors, thereby blocking the actions of acetylcholine or cholinergic agonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Anticholinergika") AnnotationAssertion(Annotation( "ChEBI") "Anticholinergikum") AnnotationAssertion(Annotation( "ChEBI") "acetylcholine antagonists") AnnotationAssertion(Annotation( "IUPHAR") "acetylcholine receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "agent anticholinergique") AnnotationAssertion(Annotation( "ChEBI") "agente anticolinergico") AnnotationAssertion(Annotation( "ChEBI") "agentes anticolinergicos") AnnotationAssertion(Annotation( "ChEBI") "anticholinergic agents") AnnotationAssertion(Annotation( "ChEBI") "anticholinergics") AnnotationAssertion(Annotation( "ChEBI") "anticholinergiques") AnnotationAssertion(Annotation( "ChEBI") "anticolinergicos") AnnotationAssertion(Annotation( "ChEBI") "cholinergic-blocking agents") AnnotationAssertion( "CHEBI:48873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholinergic antagonist") SubClassOf( ) # Class: (thiazolidinemonocarboxylic acid) AnnotationAssertion( "A thiazolidine or thiazolidine derivative carrying a single carboxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazolidinemonocarboxylic acids") AnnotationAssertion( "CHEBI:48875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolidinemonocarboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (muscarinic antagonist) AnnotationAssertion( "A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Antimuskarinika") AnnotationAssertion(Annotation( "ChEBI") "Antimuskarinikum") AnnotationAssertion(Annotation( "ChEBI") "agente antimuscarinico") AnnotationAssertion(Annotation( "ChEBI") "agentes antimuscarinicos") AnnotationAssertion(Annotation( "ChEBI") "agents antimuscariniques") AnnotationAssertion(Annotation( "ChEBI") "antimuscarinic agents") AnnotationAssertion(Annotation( "ChEBI") "antimuscarinicos") AnnotationAssertion(Annotation( "ChEBI") "muscarinic acetylcholine receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "muscarinic antagonists") AnnotationAssertion( "CHEBI:48876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "muscarinic antagonist") SubClassOf( ) # Class: (nicotinic antagonist) AnnotationAssertion( "An antagonist at the nicotinic cholinergic receptor.") AnnotationAssertion( "Wikipedia:Nicotinic_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente antinicotinico") AnnotationAssertion(Annotation( "ChEBI") "agentes antinicotinicos") AnnotationAssertion(Annotation( "ChEBI") "agents antinicotiniques") AnnotationAssertion(Annotation( "ChEBI") "antinicotinicos") AnnotationAssertion(Annotation( "ChEBI") "nicotinic acetylcholine receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "nicotinic acetylcholine receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "nicotinic antagonists") AnnotationAssertion(Annotation( "ChEBI") "nicotinic cholinergic antagonist") AnnotationAssertion(Annotation( "ChEBI") "nicotinic cholinergic antagonists") AnnotationAssertion( "CHEBI:48878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicotinic antagonist") SubClassOf( ) # Class: (ethotoin) AnnotationAssertion( "An imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)") AnnotationAssertion( "SZQIFWWUIBRPBZ-UHFFFAOYSA-N") AnnotationAssertion( "204.22520") AnnotationAssertion( "204.08988") AnnotationAssertion( "CCN1C(=O)NC(C1=O)c1ccccc1") AnnotationAssertion( "CHEBI:250452") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-35-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-35-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:86-35-1") AnnotationAssertion( "DrugBank:DB00754") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1088") AnnotationAssertion( "HMDB:HMDB0014892") AnnotationAssertion( "KEGG:C07839") AnnotationAssertion( "KEGG:D00708") AnnotationAssertion( "LINCS:LSM-1440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1350205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13553007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6105055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6145119") AnnotationAssertion( "Patent:US2793157") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:188272") AnnotationAssertion( "Wikipedia:Ethotoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethyl-5-phenylimidazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethotoin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-3-ethyl-5-phenylhydantoin") AnnotationAssertion(Annotation( "ChEBI") "1-ethyl-2,5-dioxo-4-phenylimidazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-2,5-dioxo-4-phenylimidazolidine") AnnotationAssertion(Annotation( "ChEMBL") "3-Ethyl-5-phenyl-imidazolidine-2,4-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-ethyl-5-phenyl-2,4-imidazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "3-ethyl-5-phenylhydantoin") AnnotationAssertion(Annotation( "ChemIDplus") "3-ethyl-5-phenylimidazolidin-2,4-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethotoin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethotoine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ethotoinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etotoina") AnnotationAssertion( "CHEBI:4888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethotoin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-atropine) AnnotationAssertion( "An atropine with a 2R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m0/s1") AnnotationAssertion( "RKUNBYITZUJHSG-JJXSEGSLSA-N") AnnotationAssertion( "289.36946") AnnotationAssertion( "289.16779") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:91258") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13269-35-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tropan-3alpha-yl (2R)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-atropine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-hyoscyamine") AnnotationAssertion( "CHEBI:48882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-atropine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridoindole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridoindoles") AnnotationAssertion( "CHEBI:48888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoindole") SubClassOf( ) SubClassOf( ) # Class: (thiazolidinone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazolidinones") AnnotationAssertion( "CHEBI:48891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolidinone") SubClassOf( ) # Class: (thiazoles) AnnotationAssertion( "An azole in which the five-membered heterocyclic aromatic skeleton contains a N atom and one S atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiazole") AnnotationAssertion( "CHEBI:48901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazoles") SubClassOf( ) SubClassOf( ) # Class: (benzoimidazothiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoimidazothiazoles") AnnotationAssertion( "CHEBI:48904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoimidazothiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (imidazothiazole) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazothiazoles") AnnotationAssertion( "CHEBI:48909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazothiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (benzotriazoles) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzotriazoles") SubClassOf( ) SubClassOf( ) # Class: (erythromycin) AnnotationAssertion( "Any of several wide-spectrum macrolide antibiotics obtained from actinomycete Saccharopolyspora erythraea (formerly known as Streptomyces erythraeus).") AnnotationAssertion( "DrugBank:DB00199") AnnotationAssertion( "HMDB:HMDB0014344") AnnotationAssertion( "Patent:US2653899") AnnotationAssertion( "Wikipedia:Erythromycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eritromicina") AnnotationAssertion(Annotation( "ChEBI") "erthromycin") AnnotationAssertion(Annotation( "ChEBI") "erythromycine") AnnotationAssertion( "CHEBI:48923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythromycin derivative) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycin derivative") SubClassOf( ) # Class: (N-acyl-L-alpha-amino acid) AnnotationAssertion( "Any L-alpha-amino acid carrying an N-acyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C3H3NO3R2") AnnotationAssertion( "101.061") AnnotationAssertion( "101.01129") AnnotationAssertion( "CHEBI:13240") AnnotationAssertion( "CHEBI:7232") AnnotationAssertion( "KEGG:C02850") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acyl-L-amino acid") AnnotationAssertion( "CHEBI:48927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-carboxy-2,3-dihydroxypropanoate) AnnotationAssertion( "A tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5O6") AnnotationAssertion( "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1") AnnotationAssertion( "FEWJPZIEWOKRBE-UHFFFAOYSA-M") AnnotationAssertion( "149.07890") AnnotationAssertion( "149.00916") AnnotationAssertion( "OC(C(O)C([O-])=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3905887") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3905887") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carboxy-2,3-dihydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-carboxy-2,3-dihydroxypropanoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isobutyrate) AnnotationAssertion( "A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7O2") AnnotationAssertion( "InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1") AnnotationAssertion( "KQNPFQTWMSNSAP-UHFFFAOYSA-M") AnnotationAssertion( "87.09718") AnnotationAssertion( "87.04515") AnnotationAssertion( "CC(C)C([O-])=O") AnnotationAssertion( "CHEBI:11627") AnnotationAssertion( "CHEBI:25334") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3903644") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5711-69-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5711-69-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:324364") AnnotationAssertion( "MetaCyc:ISOBUTYRATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903644") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0383") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "2-methylpropanoate") AnnotationAssertion(Annotation( "ChemIDplus") "2-methylpropanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "2-methylpropionate") AnnotationAssertion(Annotation( "ChEBI") "Isobutyrat") AnnotationAssertion(Annotation( "ChEBI") "i-butyrate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iPrCO2 anion") AnnotationAssertion(Annotation( "ChEBI") "isobutanoate") AnnotationAssertion(Annotation( "ChEBI") "isobutyric acid anion") AnnotationAssertion(Annotation( "ChEBI") "methylpropanoate") AnnotationAssertion( "CHEBI:48944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobutyrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-methylbutyrate) AnnotationAssertion( "-1") AnnotationAssertion( "C5H9O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1") AnnotationAssertion( "WLAMNBDJUVNPJU-UHFFFAOYSA-M") AnnotationAssertion( "101.12376") AnnotationAssertion( "101.06080") AnnotationAssertion( "CCC(C)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4127269") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "2-methylbutanoate") AnnotationAssertion( "CHEBI:48946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methylbutyrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clavulanic acid) AnnotationAssertion( "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO5") AnnotationAssertion( "InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1") AnnotationAssertion( "HZZVJAQRINQKSD-PBFISZAISA-N") AnnotationAssertion( "199.16080") AnnotationAssertion( "199.04807") AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO") AnnotationAssertion( "CHEBI:3736") AnnotationAssertion( "CHEBI:43442") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:787059") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58001-44-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:58001-44-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58001-44-8") AnnotationAssertion( "DrugBank:DB00766") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:669") AnnotationAssertion( "HMDB:HMDB0014904") AnnotationAssertion( "KEGG:C06662") AnnotationAssertion( "KEGG:D07711") AnnotationAssertion( "KNApSAcK:C00018091") AnnotationAssertion( "PDBeChem:J01") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11092620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12413541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18450406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19394358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25047044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25477926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25763134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25844706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27731424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9131470") AnnotationAssertion( "Patent:DE2517316") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:787059") AnnotationAssertion( "VSDB:1930") AnnotationAssertion( "Wikipedia:Clavulanic_Acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clavulanic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Clavulanate") AnnotationAssertion(Annotation( "ChemIDplus") "Clavulansaeure") AnnotationAssertion(Annotation( "ChemIDplus") "MM 14151") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide clavulanique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido clavulanico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum clavulanicum") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic MM 14151") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clavulanic acid") AnnotationAssertion(Annotation( "ChEBI") "clavulonic acid") AnnotationAssertion( "CHEBI:48947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clavulanic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoazo compound) AnnotationAssertion( "Compounds containing single -N=N- group.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "monoazo compounds") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:48959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoazo compound") SubClassOf( ) # Class: (bis(azo) compound) AnnotationAssertion( "Any azo compound containing two -N=N- groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis(azo) compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bis(azo) compounds") AnnotationAssertion( "CHEBI:48960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bis(azo) compound") SubClassOf( ) # Class: (substituted aniline) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "substituted anilines") AnnotationAssertion( "CHEBI:48975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "substituted aniline") SubClassOf( ) # Class: (quinolin-8-ol) AnnotationAssertion( "A monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes.") AnnotationAssertion( "0") AnnotationAssertion( "C9H7NO") AnnotationAssertion( "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H") AnnotationAssertion( "MCJGNVYPOGVAJF-UHFFFAOYSA-N") AnnotationAssertion( "145.15800") AnnotationAssertion( "145.05276") AnnotationAssertion( "Oc1cccc2cccnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:114512") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148-24-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:148-24-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:148-24-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3290") AnnotationAssertion( "KEGG:C19434") AnnotationAssertion( "KEGG:D05321") AnnotationAssertion( "MetaCyc:8-HYDROXYQUINOLINE") AnnotationAssertion( "PDBeChem:HQY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16914038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24206710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24445658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26067700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8877786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8902522") AnnotationAssertion( "PPDB:1354") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:114512") AnnotationAssertion( "Wikipedia:8-Hydroxyquinoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "quinolin-8-ol") AnnotationAssertion(Annotation( "UniProt") "quinolin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Azanaphthalene-8-ol") AnnotationAssertion(Annotation( "ChEBI") "8-Chinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "8-Hydroxy-chinolin") AnnotationAssertion(Annotation( "ChemIDplus") "8-Hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "8-OQ") AnnotationAssertion(Annotation( "ChemIDplus") "8-Quinol") AnnotationAssertion(Annotation( "ChEBI") "8-quinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "Oxyquinoline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxyquinoline") AnnotationAssertion( "CHEBI:48981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolin-8-ol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-phenylethanol) AnnotationAssertion( "A primary alcohol that is ethanol substituted by a phenyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10O") AnnotationAssertion( "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2") AnnotationAssertion( "WRMNZCZEMHIOCP-UHFFFAOYSA-N") AnnotationAssertion( "122.16440") AnnotationAssertion( "122.07316") AnnotationAssertion( "OCCc1ccccc1") AnnotationAssertion( "CHEBI:44780") AnnotationAssertion( "CHEBI:8096") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1905732") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-12-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-12-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-12-8") AnnotationAssertion( "DrugBank:DB02192") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:240469") AnnotationAssertion( "HMDB:HMDB0033944") AnnotationAssertion( "KEGG:C05853") AnnotationAssertion( "KEGG:D00192") AnnotationAssertion( "KNApSAcK:C00002663") AnnotationAssertion( "MetaCyc:CPD-7035") AnnotationAssertion( "PDBeChem:PEL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19517523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22690913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23385159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23836015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24423498") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1905732") AnnotationAssertion( "Wikipedia:Phenethyl_alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Phenylethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylethanol") AnnotationAssertion(Annotation( "UniProt") "2-phenylethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyethylbenzene") AnnotationAssertion(Annotation( "ChEBI") "2-PEA") AnnotationAssertion(Annotation( "PDBeChem") "2-PHENYL-ETHANOL") AnnotationAssertion(Annotation( "ChemIDplus") "Benzeneethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Benzylmethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenethyl alcohol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylethyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-PEA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Phenethyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Phenylethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Phenylethyl alcohol") AnnotationAssertion( "CHEBI:49000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-phenylethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deferasirox) AnnotationAssertion( "A member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions.") AnnotationAssertion( "0") AnnotationAssertion( "C21H15N3O4") AnnotationAssertion( "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)") AnnotationAssertion( "BOFQWVMAQOTZIW-UHFFFAOYSA-N") AnnotationAssertion( "373.36162") AnnotationAssertion( "373.10626") AnnotationAssertion( "OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8442898") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:201530-41-8") AnnotationAssertion( "DrugBank:DB01609") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3128") AnnotationAssertion( "KEGG:D03669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8442898") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Exjade") AnnotationAssertion(Annotation( "ChemIDplus") "ICL 670") AnnotationAssertion(Annotation( "ChemIDplus") "ICL 670A") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "deferasirox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "deferasiroxum") AnnotationAssertion( "CHEBI:49005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deferasirox") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (esculetin) AnnotationAssertion( "A hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light.") AnnotationAssertion( "0") AnnotationAssertion( "C9H6O4") AnnotationAssertion( "InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H") AnnotationAssertion( "ILEDWLMCKZNDJK-UHFFFAOYSA-N") AnnotationAssertion( "178.14150") AnnotationAssertion( "178.02661") AnnotationAssertion( "Oc1cc2ccc(=O)oc2cc1O") AnnotationAssertion( "CHEBI:4852") AnnotationAssertion( "CHEBI:605090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:305-01-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:305-01-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:305-01-1") AnnotationAssertion( "KEGG:C09263") AnnotationAssertion( "KNApSAcK:C00002471") AnnotationAssertion( "LINCS:LSM-6624") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15387675") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17316915") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18060791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19786087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20380826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20933534") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:152788") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,7-dihydroxy-2H-chromen-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Esculetin") AnnotationAssertion(Annotation( "ChEMBL") "esculetin") AnnotationAssertion(Annotation( "UniProt") "esculetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6,7-dihydroxy-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "6,7-dihydroxycoumarin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aesculetin") AnnotationAssertion(Annotation( "ChEBI") "aesculetin") AnnotationAssertion(Annotation( "ChEBI") "cichorigenin") AnnotationAssertion(Annotation( "ChemIDplus") "cichoriin aglucon") AnnotationAssertion(Annotation( "ChemIDplus") "cichoriin aglycon") AnnotationAssertion(Annotation( "ChemIDplus") "esculin aglucon") AnnotationAssertion(Annotation( "ChemIDplus") "esculin aglycon") AnnotationAssertion( "CHEBI:490095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esculetin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethylmorphine) AnnotationAssertion( "C19H23NO3") AnnotationAssertion( "InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1") AnnotationAssertion( "OGDVEMNWJVYAJL-LEPYJNQMSA-N") AnnotationAssertion( "CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-58-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3207") AnnotationAssertion( "HMDB:HMDB0015509") AnnotationAssertion( "KEGG:C07537") AnnotationAssertion( "KEGG:D07929") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylmorphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "codethyline") AnnotationAssertion(Annotation( "DrugCentral") "dionine") AnnotationAssertion(Annotation( "DrugCentral") "ethomorphine") AnnotationAssertion( "CHEBI:4902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethylmorphine") SubClassOf( ) # Class: (hormone antagonist) AnnotationAssertion( "A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hormone antagonists") AnnotationAssertion( "CHEBI:49020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hormone antagonist") SubClassOf( ) SubClassOf( ) # Class: (prostaglandin antagonist) AnnotationAssertion( "A compound that inhibits the action of prostaglandins.") AnnotationAssertion( "Wikipedia:Prostaglandin_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin inhibitor") AnnotationAssertion( "CHEBI:49023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin antagonist") SubClassOf( ) # Class: (acetimidic acid) AnnotationAssertion( "A carboximidic acid that is acetic acid in which the carbonyl oxygen is replaced by an imino group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO") AnnotationAssertion( "InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)") AnnotationAssertion( "DLFVBJFMPXGRIB-UHFFFAOYSA-N") AnnotationAssertion( "59.06724") AnnotationAssertion( "59.03711") AnnotationAssertion( "CC(O)=N") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2231425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17311153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18767022") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2231425") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetimidic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ethanimidic acid") AnnotationAssertion( "CHEBI:49028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetimidic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-hydroxyacetimidic acid) AnnotationAssertion( "A carbohydroximic acid consisting of acetimidic acid having a hydroxy group attached to the imide nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)") AnnotationAssertion( "RRUDCFGSUDOHDG-UHFFFAOYSA-N") AnnotationAssertion( "75.06664") AnnotationAssertion( "75.03203") AnnotationAssertion( "CC(O)=NO") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4361581") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-hydroxyacetimidic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "N-hydroxyethanimidic acid") AnnotationAssertion( "CHEBI:49029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-hydroxyacetimidic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (17alpha-ethynylestradiol) AnnotationAssertion( "A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24O2") AnnotationAssertion( "InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1") AnnotationAssertion( "BFPYWIDHMRZLRN-SLHNCBLASA-N") AnnotationAssertion( "296.40336") AnnotationAssertion( "296.17763") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2419975") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-63-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-63-6") AnnotationAssertion( "DrugBank:DB00977") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1082") AnnotationAssertion( "HMDB:HMDB0001926") AnnotationAssertion( "KEGG:C07534") AnnotationAssertion( "KEGG:D00554") AnnotationAssertion( "LINCS:LSM-5593") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20189629") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2419975") AnnotationAssertion( "VSDB:1887") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol") AnnotationAssertion(Annotation( "UniProt") "17alpha-ethynylestradiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17-ethinyl-3,17-estradiol") AnnotationAssertion(Annotation( "ChemIDplus") "17-ethinyl-3,17-oestradiol") AnnotationAssertion(Annotation( "ChemIDplus") "17-ethinylestradiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "17alpha-Ethinyl estradiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethinyl estradiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethinylestradiol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethynyl estradiol") AnnotationAssertion(Annotation( "ChemIDplus") "ethinyloestradiol") AnnotationAssertion( "CHEBI:4903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "17alpha-ethynylestradiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etidocaine) AnnotationAssertion( "An amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery.") AnnotationAssertion( "0") AnnotationAssertion( "C17H28N2O") AnnotationAssertion( "InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)") AnnotationAssertion( "VTUSIVBDOCDNHS-UHFFFAOYSA-N") AnnotationAssertion( "276.41700") AnnotationAssertion( "276.22016") AnnotationAssertion( "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C") AnnotationAssertion( "CHEBI:106883") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2741181") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36637-18-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:36637-18-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1097") AnnotationAssertion( "KEGG:C07530") AnnotationAssertion( "KEGG:D04095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2741181") AnnotationAssertion( "Wikipedia:Etidocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etidocaina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "etidocaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etidocainum") AnnotationAssertion( "CHEBI:4904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etidocaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ezetimibe) AnnotationAssertion( "A beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer).") AnnotationAssertion( "0") AnnotationAssertion( "C24H21F2NO3") AnnotationAssertion( "InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1") AnnotationAssertion( "OLNTVTPDXPETLC-XPWALMASSA-N") AnnotationAssertion( "409.42520") AnnotationAssertion( "409.14895") AnnotationAssertion( "[H][C@]1(CC[C@H](O)c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]1([H])c1ccc(O)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7981967") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:163222-33-1") AnnotationAssertion( "DrugBank:DB00973") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1125") AnnotationAssertion( "HMDB:HMDB0015108") AnnotationAssertion( "KEGG:D01966") AnnotationAssertion( "LINCS:LSM-5536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17587760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18585981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23219178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23266293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23317398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23471229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23510093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23538020") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7981967") AnnotationAssertion( "Wikipedia:Ezetimibe") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ezedoc") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ezetrol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zetia") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ezetimiba") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ezetimibe") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ezetimibe") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ezetimibum") AnnotationAssertion( "CHEBI:49040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ezetimibe") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-lactone) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-lactone") AnnotationAssertion(Annotation( "ChEBI") "1,3-lactones") AnnotationAssertion(Annotation( "ChEBI") "beta-lactones") AnnotationAssertion( "CHEBI:49043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-lactone") SubClassOf( ) # Class: (etidronic acid) AnnotationAssertion( "A 1,1-bis(phosphonic acid) that is (ethane-1,1-diyl)bis(phosphonic acid) having a hydroxy substituent at the 1-position. It inhibits the formation, growth, and dissolution of hydroxyapatite crystals by chemisorption to calcium phosphate surfaces.") AnnotationAssertion( "0") AnnotationAssertion( "C2H8O7P2") AnnotationAssertion( "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)") AnnotationAssertion( "DBVJJBKOTRCVKF-UHFFFAOYSA-N") AnnotationAssertion( "206.02820") AnnotationAssertion( "205.97453") AnnotationAssertion( "CC(O)(P(O)(O)=O)P(O)(O)=O") AnnotationAssertion( "CHEBI:63588") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2809-21-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2809-21-4") AnnotationAssertion( "DrugBank:DB01077") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1098") AnnotationAssertion( "HMDB:HMDB0015210") AnnotationAssertion( "KEGG:C07736") AnnotationAssertion( "KEGG:D02373") AnnotationAssertion( "LINCS:LSM-5508") AnnotationAssertion( "PDBeChem:911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10385693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11503828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17157266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17214981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18313802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18646327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22515905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7858370") AnnotationAssertion( "Patent:US3159581") AnnotationAssertion( "Patent:US3400147") AnnotationAssertion( "Patent:US3468935") AnnotationAssertion( "Patent:US3475486") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1789291") AnnotationAssertion( "Wikipedia:Etidronic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Hydroxyethylene)diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Hydroxyethylidene)bis(phosphonic acid)") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Hydroxyethylidene)bisphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Hydroxyethylidene)diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(Hydroxyethylidene)diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1,1,1-Ethanetriol diphosphonate") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-1,1-diphosphonoethane") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethane-1,1-bisphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethane-1,1-diphosphonate") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethane-1,1-diphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethanediphosphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethylidene-1,1-bisphosphonate") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxyethylidene-1,1-diphosphonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Hydroxyethylidene-1,1-diphosphonic acid") AnnotationAssertion(Annotation( "DrugBank") "Acetodiphosphonic acid") AnnotationAssertion(Annotation( "DrugBank") "EHDP") AnnotationAssertion(Annotation( "ChemIDplus") "Ethane-1-hydroxy-1,1-diphosphonate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethane-1-hydroxy-1,1-diphosphonic acid") AnnotationAssertion(Annotation( "DrugBank") "Etidronsaeure") AnnotationAssertion(Annotation( "DrugBank") "HEDP") AnnotationAssertion(Annotation( "DrugBank") "Hydroxyethanediphosphonic acid") AnnotationAssertion(Annotation( "DrugBank") "Oxyethylidenediphosphonic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide etidronique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido etidronico") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "acidum etidronicum") AnnotationAssertion(Annotation( "ChEBI") "ethane-1-hydroxy-1,1-bisphosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "etidronate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "etidronic acid") AnnotationAssertion( "CHEBI:4907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etidronic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CDP-choline(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C14H27N4O11P2") AnnotationAssertion( "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1") AnnotationAssertion( "RZZPDXZPRHQOCG-OJAKKHQRSA-O") AnnotationAssertion( "489.33206") AnnotationAssertion( "489.11461") AnnotationAssertion( "C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4169611") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1256-10-6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester") AnnotationAssertion( "CHEBI:49086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP-choline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (didanosine) AnnotationAssertion( "A purine 2',3'-dideoxyribonucleoside that is inosine in which the hydroxy groups at both the 2' and the 3' positions on the sugar moiety have been replaced by hydrogen. An antiviral drug, it is used as a medication to treat HIV/AIDS.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12N4O3") AnnotationAssertion( "InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1") AnnotationAssertion( "BXZVVICBKDXVGW-NKWVEPMBSA-N") AnnotationAssertion( "236.22730") AnnotationAssertion( "236.09094") AnnotationAssertion( "OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O") AnnotationAssertion( "CHEBI:158219") AnnotationAssertion( "CHEBI:39738") AnnotationAssertion( "CHEBI:4516") AnnotationAssertion( "CHEBI:475381") AnnotationAssertion( "CHEBI:668806") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3619529") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69655-05-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69655-05-6") AnnotationAssertion( "Chemspider:45864") AnnotationAssertion( "DrugBank:DB00900") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:869") AnnotationAssertion( "KEGG:C06953") AnnotationAssertion( "KEGG:D00296") AnnotationAssertion( "LINCS:LSM-6017") AnnotationAssertion( "PDBeChem:2DI") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10386939") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1619614") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17046264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18549801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7518199") AnnotationAssertion( "Patent:EP206497") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3619529") AnnotationAssertion( "Wikipedia:Didanosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2',3'-dideoxyinosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Didanosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2,3-dideoxyinosine") AnnotationAssertion(Annotation( "ChEMBL") "9-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one") AnnotationAssertion(Annotation( "ChEMBL") "9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one") AnnotationAssertion(Annotation( "ChEMBL") "9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol") AnnotationAssertion(Annotation( "IUPAC") "9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one") AnnotationAssertion(Annotation( "DrugBank") "DDI") AnnotationAssertion(Annotation( "ChemIDplus") "ddI") AnnotationAssertion(Annotation( "ChEBI") "ddIno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "didanosina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "didanosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "didanosinum") AnnotationAssertion(Annotation( "ChemIDplus") "dideoxyinosine") AnnotationAssertion( "CHEBI:490877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "didanosine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etodolac) AnnotationAssertion( "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl moiety. A preferential inhibitor of cyclo-oxygenase 2 and non-steroidal anti-inflammatory, it is used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. Administered as the racemate, only the (S)-enantiomer is active.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO3") AnnotationAssertion( "InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)") AnnotationAssertion( "NNYBQONXHNTVIJ-UHFFFAOYSA-N") AnnotationAssertion( "287.35350") AnnotationAssertion( "287.15214") AnnotationAssertion( "CCc1cccc2c3CCOC(CC)(CC(O)=O)c3[nH]c12") AnnotationAssertion( "CHEBI:126431") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41340-25-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:41340-25-4") AnnotationAssertion( "DrugBank:DB00749") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1103") AnnotationAssertion( "HMDB:HMDB0014887") AnnotationAssertion( "KEGG:D00315") AnnotationAssertion( "LINCS:LSM-1781") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15369391") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2527995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2970548") AnnotationAssertion( "Patent:DE2301525") AnnotationAssertion( "Patent:US3939178") AnnotationAssertion( "Wikipedia:Etodolac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetic acid") AnnotationAssertion(Annotation( "ChEMBL") "ETODOLAC") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid") AnnotationAssertion(Annotation( "ChEMBL") "(1,8-Diethyl-1,3,4,9-tetrahydro-pyrano[3,4-b]indol-1-yl)-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,4,9-tetrahydro-1,8-diethylpyrano(3,4-b)indole-1-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1,8-diethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid") AnnotationAssertion(Annotation( "ChEBI") "1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-ylacetic acid") AnnotationAssertion(Annotation( "ChEMBL") "ETODOLIC ACID") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etodolac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etodolaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etodolacum") AnnotationAssertion( "CHEBI:4909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etodolac") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-amino-acid anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-amino-acid anion") SubClassOf( ) # Class: (etomidate) AnnotationAssertion( "The ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C14H16N2O2") AnnotationAssertion( "InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1") AnnotationAssertion( "NPUKDXXFDDZOKR-LLVKDONJSA-N") AnnotationAssertion( "244.28900") AnnotationAssertion( "244.12118") AnnotationAssertion( "CCOC(=O)c1cncn1[C@H](C)c1ccccc1") AnnotationAssertion( "CHEBI:129090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33125-97-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33125-97-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:33125-97-2") AnnotationAssertion( "DrugBank:DB00292") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1109") AnnotationAssertion( "KEGG:C07522") AnnotationAssertion( "KEGG:D00548") AnnotationAssertion( "LINCS:LSM-37126") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12646036") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18348518") AnnotationAssertion( "Patent:DE2609573") AnnotationAssertion( "Patent:US3991072") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etomidate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-ethyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-etomidate") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChEMBL") "3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etomidate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etomidato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etomidatum") AnnotationAssertion( "CHEBI:4910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etomidate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (drug metabolite) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "drug metabolites") AnnotationAssertion( "CHEBI:49103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drug metabolite") SubClassOf( ) # Class: (heteroarenecarbaldehyde) AnnotationAssertion( "An aldehyde in which a formyl group is located on a heteroarene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroarenecarbaldehyde") SubClassOf( ) # Class: (thiamine(2+)) AnnotationAssertion( "A primary ammonium ion that is the conjugate acid of thiamine(1+) resulting from the protonation of the primary amino group.") AnnotationAssertion( "+2") AnnotationAssertion( "C12H18N4OS") AnnotationAssertion( "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1") AnnotationAssertion( "JZRWCGZRTZMZEH-UHFFFAOYSA-O") AnnotationAssertion( "266.36368") AnnotationAssertion( "266.11904") AnnotationAssertion( "Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3627364") AnnotationAssertion( "Chemspider:2620140") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:677220") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(4-azaniumyl-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiamine dication") AnnotationAssertion( "CHEBI:49107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiamine(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etoposide) AnnotationAssertion( "0") AnnotationAssertion( "C29H32O13") AnnotationAssertion( "InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1") AnnotationAssertion( "VJJPUSNTGOMMGY-MRVIYFEKSA-N") AnnotationAssertion( "588.55660") AnnotationAssertion( "588.18429") AnnotationAssertion( "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O[C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33419-42-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33419-42-0") AnnotationAssertion( "DrugBank:DB00773") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1112") AnnotationAssertion( "KEGG:C01576") AnnotationAssertion( "KEGG:D00125") AnnotationAssertion( "LINCS:LSM-6348") AnnotationAssertion( "Patent:US3524844") AnnotationAssertion( "Wikipedia:Etoposide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etoposide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(-)-etoposide") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)") AnnotationAssertion(Annotation( "ChemIDplus") "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside") AnnotationAssertion(Annotation( "ChemIDplus") "9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-d)-1,3-dioxol-6(5aH)-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Eposin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Etopophos") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Etoposido") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lastet") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Toposar") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "VP-16") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vepesid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etoposide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etoposidum") AnnotationAssertion(Annotation( "DrugBank") "trans-Etoposide") AnnotationAssertion( "CHEBI:4911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etoposide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peripheral nervous system drug) AnnotationAssertion( "A drug that acts principally at one or more sites within the peripheral neuroeffector systems, the autonomic system, and motor nerve-skeletal system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peripheral nervous system agent") AnnotationAssertion(Annotation( "ChEBI") "peripheral nervous system drugs") AnnotationAssertion( "CHEBI:49110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peripheral nervous system drug") SubClassOf( ) # Class: (etretinate) AnnotationAssertion( "0") AnnotationAssertion( "C23H30O3") AnnotationAssertion( "InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+") AnnotationAssertion( "HQMNCQVAMBCHCO-DJRRULDNSA-N") AnnotationAssertion( "354.48250") AnnotationAssertion( "354.21949") AnnotationAssertion( "CCOC(=O)\\C=C(C)\\C=C\\C=C(C)\\C=C\\c1c(C)cc(OC)c(C)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2225606") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54350-48-0") AnnotationAssertion( "DrugBank:DB00926") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1116") AnnotationAssertion( "KEGG:D00316") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090046") AnnotationAssertion( "Patent:DE2414619") AnnotationAssertion( "Patent:US4105681") AnnotationAssertion( "Patent:US4215215") AnnotationAssertion( "Wikipedia:Etretinate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl all-trans-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "etretinate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etretinate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etretinato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etretinatum") AnnotationAssertion( "CHEBI:4913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etretinate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leukotriene antagonist) AnnotationAssertion( "A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "LTRA") AnnotationAssertion(Annotation( "ChEBI") "leukotriene antagonists") AnnotationAssertion(Annotation( "ChEBI") "leukotriene receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "leukotriene receptor antagonists") AnnotationAssertion( "CHEBI:49159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leukotriene antagonist") SubClassOf( ) # Class: (montelukast(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C35H35ClNO3S") AnnotationAssertion( "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1") AnnotationAssertion( "UCHDWCPVSPXUMX-TZIWLTJVSA-M") AnnotationAssertion( "585.17604") AnnotationAssertion( "584.20317") AnnotationAssertion( "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC([O-])=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7612011") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "montelukast(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anti-asthmatic drug) AnnotationAssertion( "A drug used to treat asthma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-asthmatic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-asthmatic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-asthmatic drugs") AnnotationAssertion( "CHEBI:49167") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-asthmatic drug") SubClassOf( ) SubClassOf( ) # Class: (dopa) AnnotationAssertion( "A hydroxyphenylalanine carrying hydroxy substituents at positions 3 and 4 of the benzene ring.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)") AnnotationAssertion( "WTDRDQBEARUVNC-UHFFFAOYSA-N") AnnotationAssertion( "197.18798") AnnotationAssertion( "197.06881") AnnotationAssertion( "NC(Cc1ccc(O)c(O)c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1462084") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63-84-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63-84-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:51382") AnnotationAssertion( "HMDB:HMDB0000609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24117106") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1462084") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dopa") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-3-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-dopa") AnnotationAssertion(Annotation( "ChemIDplus") "(R,S)-dopa") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3',4'-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-DL-tyrosine") AnnotationAssertion(Annotation( "IUPAC") "3-hydroxytyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "DL-3,4-dopa") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DL-beta-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "DL-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "DL-dioxyphenylalanine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine") AnnotationAssertion( "CHEBI:49168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopa") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-dopa) AnnotationAssertion( "The D-enantiomer of dopa.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1") AnnotationAssertion( "WTDRDQBEARUVNC-ZCFIWIBFSA-N") AnnotationAssertion( "197.18798") AnnotationAssertion( "197.06881") AnnotationAssertion( "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2417637") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5796-17-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1862048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21210766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22454242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24190293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3129126") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2417637") AnnotationAssertion( "Wikipedia:D-DOPA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-dopa") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3,4-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dihydroxy-D-phenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-D-tyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "D-3,4-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "D-3-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "dopa D-form") AnnotationAssertion( "CHEBI:49169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-dopa") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eugenol) AnnotationAssertion( "A phenylpropanoid formally derived from guaiacol with an allyl chain substituted para to the hydroxy group. It is a major component of clove essential oil, and exhibits antibacterial, analgesic and antioxidant properties. It has been widely used in dentistry to treat toothache and pulpitis.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12O2") AnnotationAssertion( "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3") AnnotationAssertion( "RRAFCDWBNXTKKO-UHFFFAOYSA-N") AnnotationAssertion( "164.204") AnnotationAssertion( "164.08373") AnnotationAssertion( "COC1=CC(CC=C)=CC=C1O") AnnotationAssertion( "BPDB:2008") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1366759") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97-53-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:97-53-0") AnnotationAssertion( "Chemspider:13876103") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4648") AnnotationAssertion( "FooDB:FDB012171") AnnotationAssertion( "HMDB:HMDB0005809") AnnotationAssertion( "KEGG:C10453") AnnotationAssertion( "KEGG:D04117") AnnotationAssertion( "KNApSAcK:C00000619") AnnotationAssertion( "LINCS:LSM-2720") AnnotationAssertion( "MetaCyc:CPD-6481") AnnotationAssertion( "PDBeChem:EOL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11033063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11806158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14745850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15574415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18218839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20809147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22923067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23181601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23264268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2329164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23313798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23325490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23422484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23422489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23444040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23594212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23666640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23677922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23707945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23768603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23768604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23791894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23837051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23841789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23852671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28044068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32737935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33291666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33916044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8596779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9084914") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1366759") AnnotationAssertion( "Wikipedia:Eugenol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methoxy-4-(prop-2-en-1-yl)phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Eugenol") AnnotationAssertion(Annotation( "UniProt") "eugenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3,4-Eugenol") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2-methoxy-4-allylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2-methoxy-4-propenylbenzene") AnnotationAssertion(Annotation( "ChEBI") "1-allyl-3-methoxy-4-hydroxybenzene") AnnotationAssertion(Annotation( "ChEBI") "1-allyl-4-hydroxy-3-methoxybenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Hydroxy-5-allylanisole") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methoxy-1-hydroxy-4-allylbenzene") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methoxy-4-(2-propen-1-yl)phenol") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-(2-propenyl)phenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methoxy-4-allylphenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methoxy-4-prop-2-enylphenol") AnnotationAssertion(Annotation( "ChEBI") "2-methoxy-4-(2-propen-1-yl)phenol") AnnotationAssertion(Annotation( "PDBeChem") "2-methoxy-4-prop-2-enyl-phenol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Allyl-1-hydroxy-2-methoxybenzene") AnnotationAssertion(Annotation( "HMDB") "4-Allyl-2-methoxyphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Allylcatechol-2-methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "4-Allylguaiacol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-3-methoxy-1-allylbenzene") AnnotationAssertion(Annotation( "IUPAC") "4-allyl-2-methoxyphenol") AnnotationAssertion(Annotation( "ChemIDplus") "Allylguaiacol") AnnotationAssertion(Annotation( "ChemIDplus") "Caryophyllic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Eugenic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-Allylguaiacol") AnnotationAssertion(Annotation( "ChemIDplus") "p-Eugenol") AnnotationAssertion( "CHEBI:4917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eugenol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylcholine(1+)) AnnotationAssertion( "A glycerophosphocholine compound having O-acyl substituents at both the 1- and 2-positions of the glycerol. It is a major constituent of cell membranes.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H19NO8PR2") AnnotationAssertion( "312.234") AnnotationAssertion( "312.08483") AnnotationAssertion( "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O") AnnotationAssertion( "CHEBI:14802") AnnotationAssertion( "CHEBI:36705") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8002-43-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8002-43-5") AnnotationAssertion( "KEGG:C00157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11306571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11394647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14756787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14761824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15008874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15223015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16484204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16829536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16882035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18614529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19843309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22809594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22922101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23207112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23452035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23519169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3196084") AnnotationAssertion( "Wikipedia:Phosphatidylcholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,2-Diacyl-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-sn-Phosphatidylcholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Choline phosphatide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lecithin") AnnotationAssertion(Annotation( "ChemIDplus") "Lecithol") AnnotationAssertion(Annotation( "ChEBI") "PC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phosphatidyl-N-trimethylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "Phospholutein") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholines") AnnotationAssertion( "CHEBI:49183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylcholine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rabeprazole(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C18H20N3O3S") AnnotationAssertion( "InChI=1S/C18H20N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3/q-1") AnnotationAssertion( "KNWNQAWYVGYXNR-UHFFFAOYSA-N") AnnotationAssertion( "358.43582") AnnotationAssertion( "358.12309") AnnotationAssertion( "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)benzimidazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rabeprazole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that inhibits H(+)/K(+)-exchanging ATPase, EC 3.6.3.10. Such compounds are also known as proton pump inhibitors.") AnnotationAssertion( "Wikipedia:Proton_pump_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(K(+) + H(+))-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(K(+) + H(+))-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (H(+)/K(+)-exchanging) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.10 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "H(+)-K(+)-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "H(+)-K(+)-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "H(+)/K(+)-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "H(+)/K(+)-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "H(+)/K(+)-exchanging ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "H(+)/K(+)-exchanging ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "H,K-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "H,K-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "proton pump inhibitor") AnnotationAssertion(Annotation( "ChEBI") "proton pump inhibitors") AnnotationAssertion( "CHEBI:49200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor") SubClassOf( ) # Class: (anti-ulcer drug) AnnotationAssertion( "One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-ulcer agent") AnnotationAssertion(Annotation( "ChEBI") "anti-ulcer agents") AnnotationAssertion(Annotation( "ChEBI") "anti-ulcer drugs") AnnotationAssertion( "CHEBI:49201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-ulcer drug") SubClassOf( ) # Class: (CETP inhibitor) AnnotationAssertion( "Any inhibitor of cholesterylester transfer protein (CETP), which transfers cholesterol from high density lipoproteins (HDL, the 'good' cholesterol-containing particles) to low or very low density lipoproteins (LDL or VLDL, the 'bad' cholesterol-containing particles). Inhibition of this process results in higher HDL levels and lower LDL levels. CETP inhibitors are under investigation as potential drugs to reduce the risk of arteriosclerotic vascular disease (atherosclerosis).") AnnotationAssertion( "Wikipedia:CETP_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CETP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholesteryl ester transfer protein inhibitor") AnnotationAssertion( "CHEBI:49205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CETP inhibitor") SubClassOf( ) SubClassOf( ) # Class: (bisanthene) AnnotationAssertion( "0") AnnotationAssertion( "C28H14") AnnotationAssertion( "InChI=1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H") AnnotationAssertion( "RYQHWGXLBQHJST-UHFFFAOYSA-N") AnnotationAssertion( "350.41076") AnnotationAssertion( "350.10955") AnnotationAssertion( "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2059422") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:190-39-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:190-39-6") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenanthro[1,10,9,8-opqra]perylene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Bisanthen") AnnotationAssertion( "CHEBI:49267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bisanthene") SubClassOf( ) # Class: (2-hydroxy monocarboxylic acid) AnnotationAssertion( "CHEBI:19626") AnnotationAssertion( "CHEBI:35967") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy acid") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy monocarboxylic acids") AnnotationAssertion( "CHEBI:49302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxy monocarboxylic acid") SubClassOf( ) # Class: (carbocyclic antibiotic) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbocyclic antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthracycline antibiotic) AnnotationAssertion( "An organic compound that has a tetrahydronaphthacenedione ring structure attached by a glycosidic linkage to the amino sugar daunosamine and which exhibits antibiotic activity.") AnnotationAssertion( "CHEBI:22573") AnnotationAssertion( "CHEBI:22574") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracycline antibiotics") AnnotationAssertion(Annotation( "ChEBI") "anthracyclines") AnnotationAssertion( "CHEBI:49322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracycline antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (contraceptive drug) AnnotationAssertion( "A chemical substance that prevents or reduces the probability of conception.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "contraceptive agent") AnnotationAssertion(Annotation( "ChEBI") "contraceptive drugs") AnnotationAssertion( "CHEBI:49323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "contraceptive drug") SubClassOf( ) # Class: (female contraceptive drug) AnnotationAssertion( "A chemical substance or agent with contraceptive activity in females.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "female contraceptive agent") AnnotationAssertion(Annotation( "ChEBI") "female contraceptive drugs") AnnotationAssertion( "CHEBI:49324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "female contraceptive drug") SubClassOf( ) # Class: (oral contraceptive) AnnotationAssertion( "A compound, usually hormonal, taken orally in order to block ovulation and prevent the occurrence of pregnancy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oral contraceptives") AnnotationAssertion( "CHEBI:49325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oral contraceptive") SubClassOf( ) # Class: (synthetic oral contraceptive) AnnotationAssertion( "An oral contraceptive which owes its effectiveness to synthetic preparation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "synthetic oral contraceptives") AnnotationAssertion( "CHEBI:49326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "synthetic oral contraceptive") SubClassOf( ) # Class: (methyl L-phenylalaninate) AnnotationAssertion( "An alpha-amino acid ester that is the methyl ester of L-phenylalanine.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13NO2") AnnotationAssertion( "InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1") AnnotationAssertion( "VSDUZFOSJDMAFZ-VIFPVBQESA-N") AnnotationAssertion( "179.21570") AnnotationAssertion( "179.09463") AnnotationAssertion( "COC(=O)[C@@H](N)Cc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2577-90-4") AnnotationAssertion( "PDBeChem:0A9") AnnotationAssertion( "Patent:EP0278190") AnnotationAssertion( "Patent:WO9820149") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2212290") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl L-phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S) -phenylalanine methyl ester") AnnotationAssertion( "CHEBI:49339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl L-phenylalaninate") SubClassOf( ) SubClassOf( ) # Class: (dasatinib (anhydrous)) AnnotationAssertion( "An aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).") AnnotationAssertion( "0") AnnotationAssertion( "C22H26ClN7O2S") AnnotationAssertion( "InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)") AnnotationAssertion( "ZBNZXTGUTAYRHI-UHFFFAOYSA-N") AnnotationAssertion( "488.00652") AnnotationAssertion( "487.15572") AnnotationAssertion( "Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1") AnnotationAssertion( "CHEBI:38943") AnnotationAssertion( "CHEBI:49372") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:302962-49-8") AnnotationAssertion( "DrugBank:DB01254") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:785") AnnotationAssertion( "HMDB:HMDB0015384") AnnotationAssertion( "KEGG:D03658") AnnotationAssertion( "LINCS:LSM-1020") AnnotationAssertion( "PDBeChem:1N1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16775234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17154512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18020922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18784745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18797457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18823558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19494352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19502192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19640584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21226671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22992064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23065516") AnnotationAssertion( "Patent:US7125875") AnnotationAssertion( "Patent:US7941725") AnnotationAssertion( "Patent:WO2010067374") AnnotationAssertion( "Patent:WO2010139979") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9966762") AnnotationAssertion( "Wikipedia:Dasatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BMS Dasatinib") AnnotationAssertion(Annotation( "ChEBI") "BMS-354825") AnnotationAssertion(Annotation( "PDBeChem") "N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE") AnnotationAssertion(Annotation( "ChEBI") "anh. dasatinib") AnnotationAssertion(Annotation( "ChEBI") "anhydrous dasatinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dasatinib") AnnotationAssertion(Annotation( "ChEBI") "dasatinib (anh.)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dasatinibum") AnnotationAssertion( "CHEBI:49375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dasatinib (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium(3+)) AnnotationAssertion( "An aluminium cation that has a charge of +3.") AnnotationAssertion( "+3") AnnotationAssertion( "Al") AnnotationAssertion( "InChI=1S/Al/q+3") AnnotationAssertion( "REDXJYDRNCIFBQ-UHFFFAOYSA-N") AnnotationAssertion( "26.98154") AnnotationAssertion( "26.97989") AnnotationAssertion( "[Al+3]") AnnotationAssertion( "CHEBI:29106") AnnotationAssertion( "CHEBI:49469") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15989") AnnotationAssertion( "PDBeChem:AL") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(3+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(3+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium(III) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "ALUMINUM ION") AnnotationAssertion(Annotation( "IUPAC") "Al(3+)") AnnotationAssertion(Annotation( "ChEBI") "aluminium ion") AnnotationAssertion( "CHEBI:49470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium(3+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (beta-cyclodextrin) AnnotationAssertion( "A cyclodextrin composed of seven alpha-(1->4) linked D-glucopyranose units.") AnnotationAssertion( "0") AnnotationAssertion( "C42H70O35") AnnotationAssertion( "InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1") AnnotationAssertion( "WHGYBXFWUBPSRW-FOUAGVGXSA-N") AnnotationAssertion( "1134.98420") AnnotationAssertion( "1134.36976") AnnotationAssertion( "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O") AnnotationAssertion( "CHEBI:40949") AnnotationAssertion( "CHEBI:655598") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78623") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7585-39-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7585-39-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7585-39-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2971") AnnotationAssertion( "KEGG:C13183") AnnotationAssertion( "KEGG:D02401") AnnotationAssertion( "MetaCyc:CPD-3781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16303630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17048043") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17234420") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18032056") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19616959") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78623") AnnotationAssertion(Annotation( "ChEMBL") "beta-cyclodextrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclomaltoheptaose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-CD") AnnotationAssertion(Annotation( "ChemIDplus") "beta-cycloamylose") AnnotationAssertion(Annotation( "ChemIDplus") "betadex") AnnotationAssertion(Annotation( "ChemIDplus") "cycloheptaamylose") AnnotationAssertion(Annotation( "ChemIDplus") "cycloheptaglucan") AnnotationAssertion(Annotation( "ChemIDplus") "cycloheptaglucosan") AnnotationAssertion( "CHEBI:495055") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-cyclodextrin") SubClassOf( ) # Class: (gamma-cyclodextrin) AnnotationAssertion( "A cycloamylose composed of eight alpha-(1->4) linked D-glucopyranose units.") AnnotationAssertion( "0") AnnotationAssertion( "C48H80O40") AnnotationAssertion( "InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1") AnnotationAssertion( "GDSRMADSINPKSL-HSEONFRVSA-N") AnnotationAssertion( "1297.12480") AnnotationAssertion( "1296.42259") AnnotationAssertion( "OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:78740") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17465-86-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17465-86-0") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17234420") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclomaltooctaose") AnnotationAssertion(Annotation( "ChEMBL") "gamma-cyclodextrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "cyclooctaamylose") AnnotationAssertion(Annotation( "ChEBI") "gamma-CD") AnnotationAssertion( "CHEBI:495056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-cyclodextrin") SubClassOf( ) # Class: (exemestane) AnnotationAssertion( "A 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24O2") AnnotationAssertion( "InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1") AnnotationAssertion( "BFYIZQONLCFLEV-DAELLWKTSA-N") AnnotationAssertion( "296.40340") AnnotationAssertion( "296.17763") AnnotationAssertion( "[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107868-30-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:107868-30-4") AnnotationAssertion( "DrugBank:DB00990") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1122") AnnotationAssertion( "KEGG:C08162") AnnotationAssertion( "KEGG:D00963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10882163") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6609645") AnnotationAssertion( "Wikipedia:Exemestane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-methylideneandrosta-1,4-diene-3,17-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Exemestane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-methyleneandrosta-1,4-diene-3,17-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "exemestane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "exemestano") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "exemestanum") AnnotationAssertion( "CHEBI:4953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "exemestane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromium(3+)) AnnotationAssertion( "+3") AnnotationAssertion( "Cr") AnnotationAssertion( "InChI=1S/Cr/q+3") AnnotationAssertion( "BFGKITSFLPAWGI-UHFFFAOYSA-N") AnnotationAssertion( "51.99610") AnnotationAssertion( "51.93886") AnnotationAssertion( "[Cr+3]") AnnotationAssertion( "CHEBI:23236") AnnotationAssertion( "CHEBI:49543") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16065-83-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16065-83-1") AnnotationAssertion(Annotation( "UM-BBD") "CAS:16065-83-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15996") AnnotationAssertion( "KEGG:C19368") AnnotationAssertion( "PDBeChem:CR") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0804") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium(3+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium(3+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium(III) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CHROMIUM ION") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chromium (III) ion") AnnotationAssertion(Annotation( "IUPAC") "Cr(3+)") AnnotationAssertion(Annotation( "UniProt") "Cr(3+)") AnnotationAssertion(Annotation( "ChemIDplus") "chromic ion") AnnotationAssertion(Annotation( "ChemIDplus") "chromium(III)") AnnotationAssertion( "CHEBI:49544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium(3+)") SubClassOf( ) SubClassOf( ) # Class: (caesium(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "Cs") AnnotationAssertion( "InChI=1S/Cs/q+1") AnnotationAssertion( "NCMHKCKGHRPLCM-UHFFFAOYSA-N") AnnotationAssertion( "132.90545") AnnotationAssertion( "132.90490") AnnotationAssertion( "[Cs+]") AnnotationAssertion( "CHEBI:33126") AnnotationAssertion( "CHEBI:49546") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18459-37-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:18459-37-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15188") AnnotationAssertion( "PDBeChem:CS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "caesium(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CESIUM ION") AnnotationAssertion(Annotation( "IUPAC") "Cs(+)") AnnotationAssertion(Annotation( "UniProt") "Cs(+)") AnnotationAssertion(Annotation( "IUPAC") "caesium") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "cesium cation") AnnotationAssertion(Annotation( "ChEBI") "cesium(1+)") AnnotationAssertion( "CHEBI:49547") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (copper(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "Cu") AnnotationAssertion( "InChI=1S/Cu/q+1") AnnotationAssertion( "VMQMZMRVKUZKQL-UHFFFAOYSA-N") AnnotationAssertion( "63.54600") AnnotationAssertion( "62.92905") AnnotationAssertion( "[Cu+]") AnnotationAssertion( "CHEBI:23379") AnnotationAssertion( "CHEBI:49551") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17493-86-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17493-86-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15189") AnnotationAssertion( "PDBeChem:CU1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(1+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(I) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "COPPER (I) ION") AnnotationAssertion(Annotation( "IUPAC") "Cu(+)") AnnotationAssertion(Annotation( "UniProt") "Cu(+)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "copper cation") AnnotationAssertion(Annotation( "ChEBI") "copper(1+) ion") AnnotationAssertion(Annotation( "ChEBI") "copper(I) cation") AnnotationAssertion(Annotation( "ChemIDplus") "cuprous ion") AnnotationAssertion( "CHEBI:49552") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper(II) chloride) AnnotationAssertion( "An inorganic chloride of copper in which the metal is in the +2 oxidation state.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2Cu") AnnotationAssertion( "InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2") AnnotationAssertion( "ORTQZVOHEJQUHG-UHFFFAOYSA-L") AnnotationAssertion( "134.45200") AnnotationAssertion( "132.86730") AnnotationAssertion( "Cl[Cu]Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8128168") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7447-39-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7447-39-4") AnnotationAssertion( "DrugBank:DB09131") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4530") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:9300") AnnotationAssertion( "PDBeChem:CUL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10444249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9730919") AnnotationAssertion( "PPDB:174") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8128168") AnnotationAssertion( "Wikipedia:Copper(II)_chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Copper(II) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper dichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(2+) dichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(II) chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Coclor") AnnotationAssertion(Annotation( "ChemIDplus") "Copper bichloride") AnnotationAssertion(Annotation( "ChemIDplus") "Copper chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Copper chloride (CuCl2)") AnnotationAssertion(Annotation( "ChemIDplus") "Copper dichloride") AnnotationAssertion(Annotation( "ChEBI") "Copper(2+) chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Copper(2+)chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Copper(II) chloride (1:2)") AnnotationAssertion(Annotation( "ChEBI") "CuCl2") AnnotationAssertion(Annotation( "ChemIDplus") "Cupric chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Cupric chloride anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Cupric dichloride") AnnotationAssertion( "CHEBI:49553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper(II) chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (o-phthalaldehydic acid) AnnotationAssertion( "A 2-benzofuran having oxo and hydroxy groups at the 1- and 3-positions respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O3") AnnotationAssertion( "InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H") AnnotationAssertion( "JKNKNWJNCOJPLI-UHFFFAOYSA-N") AnnotationAssertion( "150.13140") AnnotationAssertion( "150.03169") AnnotationAssertion( "OC1OC(=O)c2ccccc12") AnnotationAssertion( "CHEBI:52437") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:132373") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-2-benzofuran-1(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxyisobenzofuran-1(3H)-one") AnnotationAssertion( "CHEBI:495639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "o-phthalaldehydic acid") SubClassOf( ) SubClassOf( ) # Class: (cloxacillin) AnnotationAssertion( "A semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18ClN3O5S") AnnotationAssertion( "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1") AnnotationAssertion( "LQOLIRLGBULYKD-JKIFEVAISA-N") AnnotationAssertion( "435.88214") AnnotationAssertion( "435.06557") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C(O)=O") AnnotationAssertion( "CHEBI:3765") AnnotationAssertion( "CHEBI:49565") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1232834") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-72-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-72-3") AnnotationAssertion( "DrugBank:DB01147") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:720") AnnotationAssertion( "HMDB:HMDB0015278") AnnotationAssertion( "KEGG:C06923") AnnotationAssertion( "KEGG:D07733") AnnotationAssertion( "LINCS:LSM-15183") AnnotationAssertion( "PDBeChem:CXN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16540070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16853954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24858821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25305230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25582344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26365730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27446834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27889744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7417768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566082") AnnotationAssertion( "Patent:US2996501") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1232834") AnnotationAssertion( "VSDB:1859") AnnotationAssertion( "Wikipedia:Cloxacillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "PDBeChem") "CLOXACILLIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cloxacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin") AnnotationAssertion(Annotation( "ChemIDplus") "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloxacilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cloxacillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloxacilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloxacillinum") AnnotationAssertion( "CHEBI:49566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cloxacillin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13ClN2O") AnnotationAssertion( "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3") AnnotationAssertion( "AAOVKJBEBIDNHE-UHFFFAOYSA-N") AnnotationAssertion( "284.74000") AnnotationAssertion( "284.07164") AnnotationAssertion( "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12") AnnotationAssertion( "CHEBI:4494") AnnotationAssertion( "CHEBI:49574") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:754371") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:439-14-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:439-14-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:439-14-5") AnnotationAssertion( "DrugBank:DB00829") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:852") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:124061") AnnotationAssertion( "HMDB:HMDB0014967") AnnotationAssertion( "KEGG:C06948") AnnotationAssertion( "KEGG:D00293") AnnotationAssertion( "LINCS:LSM-2359") AnnotationAssertion( "PDBeChem:DZP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11925051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16365514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16780966") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:754371") AnnotationAssertion( "VSDB:2972") AnnotationAssertion( "Wikipedia:Diazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Diazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "Valium") AnnotationAssertion(Annotation( "ChemIDplus") "methyl diazepinone") AnnotationAssertion( "CHEBI:49575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lapatinib) AnnotationAssertion( "0") AnnotationAssertion( "C29H26ClFN4O4S") AnnotationAssertion( "InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)") AnnotationAssertion( "BCFGMOOMADDAQU-UHFFFAOYSA-N") AnnotationAssertion( "581.05840") AnnotationAssertion( "580.13473") AnnotationAssertion( "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1") AnnotationAssertion( "CHEBI:38636") AnnotationAssertion( "CHEBI:49602") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10502247") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:231277-92-2") AnnotationAssertion( "DrugBank:DB01259") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1548") AnnotationAssertion( "LINCS:LSM-1051") AnnotationAssertion( "PDBeChem:FMM") AnnotationAssertion( "Wikipedia:Lapatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GW 572016") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine") AnnotationAssertion(Annotation( "PDBeChem") "N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE") AnnotationAssertion(Annotation( "ChemIDplus") "Tykerb") AnnotationAssertion( "CHEBI:49603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lapatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gallium atom) AnnotationAssertion( "A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq.") AnnotationAssertion( "0") AnnotationAssertion( "Ga") AnnotationAssertion( "InChI=1S/Ga") AnnotationAssertion( "GYHNNYVSQQEPJS-UHFFFAOYSA-N") AnnotationAssertion( "69.72300") AnnotationAssertion( "68.92557") AnnotationAssertion( "[Ga]") AnnotationAssertion( "CHEBI:33326") AnnotationAssertion( "CHEBI:49630") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-55-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-55-3") AnnotationAssertion( "WebElements:Ga") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gallium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "31Ga") AnnotationAssertion(Annotation( "IUPAC") "Ga") AnnotationAssertion(Annotation( "ChEBI") "galio") AnnotationAssertion(Annotation( "ChEBI") "gallium") AnnotationAssertion( "CHEBI:49631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallium atom") SubClassOf( ) # Class: (hydrogen atom) AnnotationAssertion( "0") AnnotationAssertion( "H") AnnotationAssertion( "InChI=1S/H") AnnotationAssertion( "YZCKVEUIGOORGS-UHFFFAOYSA-N") AnnotationAssertion( "1.00794") AnnotationAssertion( "1.00783") AnnotationAssertion( "[H]") AnnotationAssertion( "CHEBI:24634") AnnotationAssertion( "CHEBI:49636") AnnotationAssertion( "WebElements:H") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1H") AnnotationAssertion(Annotation( "IUPAC") "H") AnnotationAssertion(Annotation( "ChEBI") "Wasserstoff") AnnotationAssertion(Annotation( "ChEBI") "hidrogeno") AnnotationAssertion(Annotation( "ChEBI") "hydrogen") AnnotationAssertion(Annotation( "ChEBI") "hydrogene") AnnotationAssertion( "CHEBI:49637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen atom") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Factor X) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9001-29-0") AnnotationAssertion( "KEGG:C01038") AnnotationAssertion( "KEGG:C01492") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Factor X") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:4964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Factor X") SubClassOf( ) # Class: (indometacin) AnnotationAssertion( "A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis.") AnnotationAssertion( "0") AnnotationAssertion( "C19H16ClNO4") AnnotationAssertion( "InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)") AnnotationAssertion( "CGIGDMFJXJATDK-UHFFFAOYSA-N") AnnotationAssertion( "357.78800") AnnotationAssertion( "357.07679") AnnotationAssertion( "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1") AnnotationAssertion( "CHEBI:49660") AnnotationAssertion( "CHEBI:5918") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:497341") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-86-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-86-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:53-86-1") AnnotationAssertion( "DrugBank:DB00328") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1440") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1446006") AnnotationAssertion( "HMDB:HMDB0014473") AnnotationAssertion( "KEGG:C01926") AnnotationAssertion( "KEGG:D00141") AnnotationAssertion( "KNApSAcK:C00030512") AnnotationAssertion( "LINCS:LSM-3275") AnnotationAssertion( "MetaCyc:CPD-10545") AnnotationAssertion( "PDBeChem:IMN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22931205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23992308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5952296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6039425") AnnotationAssertion( "Patent:BE379378") AnnotationAssertion( "Patent:US3161654") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:497341") AnnotationAssertion( "Wikipedia:Indometacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Aconip") AnnotationAssertion(Annotation( "ChemIDplus") "Indocin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Indocin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Indomethacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "indometacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "indometacina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "indometacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "indometacinum") AnnotationAssertion(Annotation( "PDBeChem") "{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid") AnnotationAssertion( "CHEBI:49662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indometacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gefitinib) AnnotationAssertion( "A member of the class of quinazolines that is quinazoline which is substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24ClFN4O3") AnnotationAssertion( "InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)") AnnotationAssertion( "XGALLCVXEZPNRQ-UHFFFAOYSA-N") AnnotationAssertion( "446.910") AnnotationAssertion( "446.15210") AnnotationAssertion( "C1=C(C(=CC=2C1=NC=NC2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4)OC") AnnotationAssertion( "CHEBI:38917") AnnotationAssertion( "CHEBI:49667") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:184475-35-2") AnnotationAssertion( "DrugBank:DB00317") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1282") AnnotationAssertion( "HMDB:HMDB0014462") AnnotationAssertion( "KEGG:D01977") AnnotationAssertion( "LINCS:LSM-1098") AnnotationAssertion( "PDBeChem:IRE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14981586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15068398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20573926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20949670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27396387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28968167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29332330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29493460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29579334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29668619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30068310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30069771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30214852") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8949523") AnnotationAssertion( "Wikipedia:Gefitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Iressa") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Irressat") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamine") AnnotationAssertion(Annotation( "ChemIDplus") "ZD 1839") AnnotationAssertion(Annotation( "DrugBank") "ZD-1839") AnnotationAssertion(Annotation( "DrugCentral") "ZD1839") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gefitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gefitinibum") AnnotationAssertion( "CHEBI:49668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gefitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorate) AnnotationAssertion( "A monovalent inorganic anion obtained by deprotonation of chloric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "ClO3") AnnotationAssertion( "InChI=1S/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1") AnnotationAssertion( "XTEGARKTQYYJKE-UHFFFAOYSA-M") AnnotationAssertion( "83.45090") AnnotationAssertion( "82.95415") AnnotationAssertion( "[O-]Cl(=O)=O") AnnotationAssertion( "CHEBI:13967") AnnotationAssertion( "CHEBI:49708") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14866-68-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1491") AnnotationAssertion( "PDBeChem:LCO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorate") AnnotationAssertion(Annotation( "UniProt") "chlorate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxidochlorate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "CHLORATE ION") AnnotationAssertion(Annotation( "IUPAC") "ClO3(-)") AnnotationAssertion(Annotation( "ChEBI") "[ClO3](-)") AnnotationAssertion( "CHEBI:49709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "Li") AnnotationAssertion( "InChI=1S/Li/q+1") AnnotationAssertion( "HBBGRARXTFLTSG-UHFFFAOYSA-N") AnnotationAssertion( "6.94100") AnnotationAssertion( "7.01545") AnnotationAssertion( "[Li+]") AnnotationAssertion( "CHEBI:30143") AnnotationAssertion( "CHEBI:49711") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17341-24-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17341-24-1") AnnotationAssertion( "DrugBank:DB01356") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:15205") AnnotationAssertion( "PDBeChem:LI") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium(1+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium(I) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "LITHIUM ION") AnnotationAssertion(Annotation( "IUPAC") "Li(+)") AnnotationAssertion(Annotation( "UniProt") "Li(+)") AnnotationAssertion(Annotation( "ChemIDplus") "Lithium, ion (Li1+)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lithium cation") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lithium, ion") AnnotationAssertion( "CHEBI:49713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (famciclovir) AnnotationAssertion( "2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19N5O4") AnnotationAssertion( "InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)") AnnotationAssertion( "GGXKWVWZWMLJEH-UHFFFAOYSA-N") AnnotationAssertion( "321.33180") AnnotationAssertion( "321.14370") AnnotationAssertion( "CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O") AnnotationAssertion( "CHEBI:174284") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104227-87-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:104227-87-4") AnnotationAssertion( "DrugBank:DB00426") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1128") AnnotationAssertion( "HMDB:HMDB0014570") AnnotationAssertion( "KEGG:D00317") AnnotationAssertion( "LINCS:LSM-2990") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2754699") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9719596") AnnotationAssertion( "Patent:US5246937") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4208403") AnnotationAssertion( "Wikipedia:Famciclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate") AnnotationAssertion(Annotation( "ChEMBL") "FAMCICLOVIR") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-(2-amino-9H-purin-9-yl)ethyl)-1,3-propanediol diacetate") AnnotationAssertion(Annotation( "ChEBI") "9-[4-acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine") AnnotationAssertion(Annotation( "ChEMBL") "BRL-42810") AnnotationAssertion(Annotation( "DrugBank") "FCV") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Famvir") AnnotationAssertion(Annotation( "ChEMBL") "acetic acid 2-acetoxymethyl-4-(2-amino-purin-9-yl)-butyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "famciclovir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "famciclovir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "famciclovirum") AnnotationAssertion( "CHEBI:4974") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "famciclovir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (famotidine) AnnotationAssertion( "0") AnnotationAssertion( "C8H15N7O2S3") AnnotationAssertion( "InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)") AnnotationAssertion( "XUFQPHANEAPEMJ-UHFFFAOYSA-N") AnnotationAssertion( "337.44868") AnnotationAssertion( "337.04494") AnnotationAssertion( "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5767271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76824-35-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:76824-35-6") AnnotationAssertion( "DrugBank:DB00927") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1129") AnnotationAssertion( "KEGG:D00318") AnnotationAssertion( "LINCS:LSM-5201") AnnotationAssertion( "Wikipedia:Famotidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N'-(aminosulfonyl)-3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]propanimidamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine") AnnotationAssertion(Annotation( "ChemIDplus") "N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pepcid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "famotidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "famotidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "famotidinum") AnnotationAssertion( "CHEBI:4975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "famotidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nickel(2+)) AnnotationAssertion( "A nickel cation in which the nickel carries a double positive charge.") AnnotationAssertion( "+2") AnnotationAssertion( "Ni") AnnotationAssertion( "InChI=1S/Ni/q+2") AnnotationAssertion( "VEQPNABPJHWNSG-UHFFFAOYSA-N") AnnotationAssertion( "58.69340") AnnotationAssertion( "57.93424") AnnotationAssertion( "[Ni++]") AnnotationAssertion( "CHEBI:25517") AnnotationAssertion( "CHEBI:49785") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14701-22-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6859") AnnotationAssertion( "PDBeChem:NI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20456924") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nickel(2+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nickel(2+) ion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nickel(II) cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "NICKEL (II) ION") AnnotationAssertion(Annotation( "IUPAC") "Ni(2+)") AnnotationAssertion(Annotation( "UniProt") "Ni(2+)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ni2+") AnnotationAssertion(Annotation( "ChemIDplus") "Nickel, ion (Ni2+)") AnnotationAssertion(Annotation( "ChEBI") "nickelous ion") AnnotationAssertion( "CHEBI:49786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid methyl ester) AnnotationAssertion( "A fatty acid ester that is the carboxylic ester obtained by the formal condensation of a fatty acid with methanol.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "COC([*])=O") AnnotationAssertion( "CHEBI:13635") AnnotationAssertion( "CHEBI:24023") AnnotationAssertion( "KEGG:C03395") AnnotationAssertion( "MetaCyc:Fatty-acid-methyl-esters") AnnotationAssertion( "Wikipedia:Fatty_acid_methyl_ester") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fatty acid methyl ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FAME") AnnotationAssertion(Annotation( "UniProt") "a fatty acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "fatty acid methyl esters") AnnotationAssertion( "CHEBI:4986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid methyl ester") SubClassOf( ) SubClassOf( ) # Class: (rimantadine) AnnotationAssertion( "CHEBI:8864") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49886") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rimantadine") SubClassOf( ) # Class: (arsenous acid) AnnotationAssertion( "An arsenic oxoacid consisting of three hydroxy groups attached to a central arsenic atom.") AnnotationAssertion( "0") AnnotationAssertion( "AsH3O3") AnnotationAssertion( "InChI=1S/AsH3O3/c2-1(3)4/h2-4H") AnnotationAssertion( "GCPXMJHSNVMWNM-UHFFFAOYSA-N") AnnotationAssertion( "125.94362") AnnotationAssertion( "125.92981") AnnotationAssertion( "O[As](O)O") AnnotationAssertion( "CHEBI:22635") AnnotationAssertion( "CHEBI:49899") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1327-53-3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13464-58-9") AnnotationAssertion( "DrugBank:DB04456") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1397624") AnnotationAssertion( "KEGG:C06697") AnnotationAssertion( "KEGG:C13619") AnnotationAssertion( "KEGG:D02106") AnnotationAssertion( "PDBeChem:TAS") AnnotationAssertion(Annotation( "UM-BBD") "UM-BBD_compID:c0532") AnnotationAssertion(Annotation( "ChEBI") "arsenous acid") AnnotationAssertion(Annotation( "IUPAC") "arsenous acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydrogen trioxoarsenate(3-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trihydroxidoarsenic") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trioxoarsenic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Arsenic trioxide") AnnotationAssertion(Annotation( "IUPAC") "As(OH)3") AnnotationAssertion(Annotation( "IUPAC") "H3AsO3") AnnotationAssertion(Annotation( "PDBeChem") "TRIHYDROXYARSENITE(III)") AnnotationAssertion(Annotation( "IUPAC") "[As(OH)3]") AnnotationAssertion(Annotation( "IUPAC") "arsorous acid") AnnotationAssertion( "CHEBI:49900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arsenous acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aprepitant) AnnotationAssertion( "A morpholine-based antiemetic, which is or the prevention of acute and delayed nausea and vomiting associated with initial and repeat courses of highly emetogenic cancer chemotherapy. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors.") AnnotationAssertion( "0") AnnotationAssertion( "C23H21F7N4O3") AnnotationAssertion( "InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1") AnnotationAssertion( "ATALOFNDEOCMKK-OITMNORJSA-N") AnnotationAssertion( "534.42670") AnnotationAssertion( "534.15019") AnnotationAssertion( "C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8096869") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:170729-80-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:170729-80-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:170729-80-3") AnnotationAssertion( "DrugBank:DB00673") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:230") AnnotationAssertion( "HMDB:HMDB0014811") AnnotationAssertion( "KEGG:D02968") AnnotationAssertion( "LINCS:LSM-5637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21415280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22141732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22187110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22260216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22995650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23062719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23191934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23560185") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8096869") AnnotationAssertion( "Wikipedia:Aprepitant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "aprepitant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aprepitant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aprepitantum") AnnotationAssertion( "CHEBI:499361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aprepitant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (felbamate) AnnotationAssertion( "The bis(carbamate ester) of 2-phenylpropane-1,3-diol. An anticonvulsant, it is used in the treatment of epilepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C11H14N2O4") AnnotationAssertion( "InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)") AnnotationAssertion( "WKGXYQFOCVYPAC-UHFFFAOYSA-N") AnnotationAssertion( "238.23990") AnnotationAssertion( "238.09536") AnnotationAssertion( "NC(=O)OCC(COC(N)=O)c1ccccc1") AnnotationAssertion( "CHEBI:250451") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25451-15-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25451-15-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:25451-15-4") AnnotationAssertion( "DrugBank:DB00949") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1140") AnnotationAssertion( "KEGG:C07501") AnnotationAssertion( "KEGG:D00536") AnnotationAssertion( "LINCS:LSM-4232") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12825948") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18311896") AnnotationAssertion( "Patent:US2884444") AnnotationAssertion( "Patent:US4978680") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3345236") AnnotationAssertion( "Wikipedia:Felbamate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenylpropane-1,3-diyl dicarbamate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Felbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "2-phenyl-1,3-propanediol dicarbamate") AnnotationAssertion(Annotation( "ChEMBL") "Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester") AnnotationAssertion(Annotation( "ChEBI") "carbamic acid 2-phenyltrimethylene ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felbamate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felbamato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felbamatum") AnnotationAssertion( "CHEBI:4995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "felbamate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xenon(0)) AnnotationAssertion( "0") AnnotationAssertion( "Xe") AnnotationAssertion( "InChI=1S/Xe") AnnotationAssertion( "FHNFHKCVQCLJFQ-UHFFFAOYSA-N") AnnotationAssertion( "131.29000") AnnotationAssertion( "131.90416") AnnotationAssertion( "[Xe]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-63-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-63-3") AnnotationAssertion( "KEGG:C13373") AnnotationAssertion( "KEGG:D01901") AnnotationAssertion( "MolBase:926") AnnotationAssertion( "PDBeChem:XE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xenon(0)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "XENON") AnnotationAssertion(Annotation( "MolBase") "[Xe]") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "xenon atom") AnnotationAssertion( "CHEBI:49956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenon(0)") SubClassOf( ) # Class: (xenon atom) AnnotationAssertion( "0") AnnotationAssertion( "Xe") AnnotationAssertion( "InChI=1S/Xe") AnnotationAssertion( "FHNFHKCVQCLJFQ-UHFFFAOYSA-N") AnnotationAssertion( "131.29000") AnnotationAssertion( "131.90416") AnnotationAssertion( "[Xe]") AnnotationAssertion( "CHEBI:32305") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7440-63-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7440-63-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7440-63-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:16318") AnnotationAssertion( "KEGG:C13373") AnnotationAssertion( "WebElements:Xe") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "xenon") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "54Xe") AnnotationAssertion(Annotation( "IUPAC") "Xe") AnnotationAssertion(Annotation( "ChEBI") "Xenon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Xenon") AnnotationAssertion(Annotation( "ChEBI") "xenon") AnnotationAssertion( "CHEBI:49957") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenon atom") SubClassOf( ) SubClassOf( ) # Class: (vandetanib) AnnotationAssertion( "A quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24BrFN4O2") AnnotationAssertion( "InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)") AnnotationAssertion( "UHTHHESEBZOYNR-UHFFFAOYSA-N") AnnotationAssertion( "475.35412") AnnotationAssertion( "474.10667") AnnotationAssertion( "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1") AnnotationAssertion( "CHEBI:38942") AnnotationAssertion( "CHEBI:49959") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:443913-73-3") AnnotationAssertion( "DrugBank:DB08764") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4178") AnnotationAssertion( "KEGG:D06407") AnnotationAssertion( "LINCS:LSM-1199") AnnotationAssertion( "PDBeChem:ZD6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12684431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14760102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15305185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15367698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15596048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15604279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15623642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15623658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15928657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16140331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16179094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16299247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16361567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16377413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16688779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16783964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16843002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17136225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17393165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17409986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17631646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17878479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17912240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18228115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18698025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19002384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19088171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19211364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19220256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19332730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19349511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19394692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19512898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19622715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19687425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19881951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19883226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19946413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20371720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21046425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21353546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21718364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22158569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22169262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22184381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22307735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22343387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22346266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22500115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22505191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22608542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22611027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22633931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22665903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22667325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22701615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22781612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22898678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22938056") AnnotationAssertion( "Patent:US2006135486") AnnotationAssertion( "Patent:US2008032989") AnnotationAssertion( "Patent:US2008199480") AnnotationAssertion( "Patent:WO2005115145") AnnotationAssertion( "Patent:WO2006005915") AnnotationAssertion( "Patent:WO2007036713") AnnotationAssertion( "Patent:WO2008001101") AnnotationAssertion( "Patent:WO2008007113") AnnotationAssertion( "Patent:WO2009024825") AnnotationAssertion( "Patent:WO2012055015") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9161676") AnnotationAssertion( "Wikipedia:Vandetanib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE") AnnotationAssertion(Annotation( "ChemIDplus") "ZD 6474") AnnotationAssertion(Annotation( "ChemIDplus") "ZD6474") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zactima") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "vandetanib") AnnotationAssertion( "CHEBI:49960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vandetanib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc dichloride) AnnotationAssertion( "A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2Zn") AnnotationAssertion( "InChI=1S/2ClH.Zn/h2*1H;/q;;+2/p-2") AnnotationAssertion( "JIAARYAFYJHUJI-UHFFFAOYSA-L") AnnotationAssertion( "136.29540") AnnotationAssertion( "133.86685") AnnotationAssertion( "[Cl-].[Cl-].[Zn++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7646-85-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7646-85-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:430396") AnnotationAssertion( "KEGG:D02058") AnnotationAssertion( "MolBase:1125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23021350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23399499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23471775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23514640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23546181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23739012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23761032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23763136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7615984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9730919") AnnotationAssertion( "Wikipedia:Zinc_Chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc dichloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc(2+) chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc(II) chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Zinkchlorid") AnnotationAssertion(Annotation( "IUPAC") "ZnCl2") AnnotationAssertion(Annotation( "ChemIDplus") "butter of zinc") AnnotationAssertion(Annotation( "ChemIDplus") "chlorure de zinc") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dichlorozinc") AnnotationAssertion(Annotation( "ChemIDplus") "zinc chloride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "zinc chloride, anhydrous") AnnotationAssertion( "CHEBI:49976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc dichloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elemental xenon) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental xenon") SubClassOf( ) # Class: (monoatomic xenon) AnnotationAssertion( "0") AnnotationAssertion( "Xe") AnnotationAssertion( "131.292") AnnotationAssertion( "131.90415") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:49985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoatomic xenon") SubClassOf( ) SubClassOf( ) # Class: (fenfluramine) AnnotationAssertion( "A secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16F3N") AnnotationAssertion( "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3") AnnotationAssertion( "DBGIVFWFUFKIQN-UHFFFAOYSA-N") AnnotationAssertion( "231.25730") AnnotationAssertion( "231.12348") AnnotationAssertion( "CCNC(C)Cc1cccc(c1)C(F)(F)F") AnnotationAssertion( "CHEBI:239434") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2109374") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:458-24-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:458-24-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:458-24-2") AnnotationAssertion( "DrugBank:DB00574") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1150") AnnotationAssertion( "HMDB:HMDB0015322") AnnotationAssertion( "KEGG:C06996") AnnotationAssertion( "KEGG:D07945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11716826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15637164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15677429") AnnotationAssertion( "Patent:US3198833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2109374") AnnotationAssertion( "Wikipedia:Fenfluramine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fenfluramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-fenfluramine") AnnotationAssertion(Annotation( "ChemIDplus") "1-(m-trifluoromethyl-phenyl)-2-ethylaminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "2-ethylamino-1-(3-trifluoromethylphenyl)propane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(trifluoromethyl)-N-ethyl-alpha-methylphenethylamine") AnnotationAssertion(Annotation( "ChEMBL") "Ethyl-[1-methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-amine") AnnotationAssertion(Annotation( "ChEMBL") "N-ethyl-1-(3-(trifluoromethyl)phenyl)propan-2-amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-ethyl-alpha-methyl-3-trifluoromethylphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenfluramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenfluraminum") AnnotationAssertion( "CHEBI:5000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenfluramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antimony coordination entity) AnnotationAssertion(Annotation( "ChEBI") "antimony coordination entity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimony coordination compounds") AnnotationAssertion(Annotation( "ChEBI") "antimony coordination entities") AnnotationAssertion( "CHEBI:50007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimony coordination entity") SubClassOf( ) # Class: (fenofibrate) AnnotationAssertion( "A chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21ClO4") AnnotationAssertion( "InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3") AnnotationAssertion( "YMTINGFKWWXKFG-UHFFFAOYSA-N") AnnotationAssertion( "360.83100") AnnotationAssertion( "360.11284") AnnotationAssertion( "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:49562-28-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:49562-28-9") AnnotationAssertion( "Chemspider:3222") AnnotationAssertion( "DrugBank:DB01039") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1152") AnnotationAssertion( "HMDB:HMDB0015173") AnnotationAssertion( "KEGG:C07586") AnnotationAssertion( "KEGG:D00565") AnnotationAssertion( "LINCS:LSM-3107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17449930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18212815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23603800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32675219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33704429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34244236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34515330") AnnotationAssertion( "Patent:DE2250327") AnnotationAssertion( "Patent:US4058552") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2062462") AnnotationAssertion( "Wikipedia:Fenofibrate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fenofibrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Antara") AnnotationAssertion(Annotation( "DrugBank") "FNF") AnnotationAssertion(Annotation( "DrugBank") "Finofibrate") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl (4'-(p-chlorobenzoyl)-2-phenoxy-2-methyl)propionate") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lipantil") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lipofen") AnnotationAssertion(Annotation( "ChemIDplus") "Procetofen") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tricor") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Triglide") AnnotationAssertion( "CHEBI:5001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenofibrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycosyloxyflavone) AnnotationAssertion( "A member of the class of flavones having one or more glycosyl residues attached at unspecified positions.") AnnotationAssertion(Annotation( "ChEBI") "glycosyloxyflavone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavone glycoside") AnnotationAssertion(Annotation( "ChEBI") "flavone glycosides") AnnotationAssertion(Annotation( "ChEBI") "glycosyloxyflavones") AnnotationAssertion( "CHEBI:50018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosyloxyflavone") SubClassOf( ) SubClassOf( ) # Class: (fenoldopam) AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClNO3") AnnotationAssertion( "InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2") AnnotationAssertion( "TVURRHSHRRELCG-UHFFFAOYSA-N") AnnotationAssertion( "305.75588") AnnotationAssertion( "305.08187") AnnotationAssertion( "Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67227-56-9") AnnotationAssertion( "DrugBank:DB00800") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1153") AnnotationAssertion( "KEGG:C07693") AnnotationAssertion( "KEGG:D07946") AnnotationAssertion( "LINCS:LSM-1609") AnnotationAssertion( "Patent:DE2751258") AnnotationAssertion( "Patent:US4197297") AnnotationAssertion( "Wikipedia:Fenoldopam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "fenoldopam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoldopam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoldopamum") AnnotationAssertion( "CHEBI:5002") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoldopam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fenoprofen) AnnotationAssertion( "A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14O3") AnnotationAssertion( "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)") AnnotationAssertion( "RDJGLLICXDHJDY-UHFFFAOYSA-N") AnnotationAssertion( "242.26990") AnnotationAssertion( "242.09429") AnnotationAssertion( "CC(C(O)=O)c1cccc(Oc2ccccc2)c1") AnnotationAssertion( "CHEBI:355534") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31879-05-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:31879-05-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:31879-05-7") AnnotationAssertion( "DrugBank:DB00573") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1154") AnnotationAssertion( "KEGG:C06997") AnnotationAssertion( "KEGG:D02350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21328296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21342694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25554116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30168706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4616811") AnnotationAssertion( "Patent:US3600437") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2118687") AnnotationAssertion( "Wikipedia:_Fenoprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3-phenoxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "ChEMBL") "FENOPROFEN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fenoprofen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-(3-phenoxyphenyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-m-phenoxyhydratropic acid") AnnotationAssertion(Annotation( "ChEBI") "2-(3-phenoxyphenyl)propionic acid") AnnotationAssertion(Annotation( "ChEBI") "2-(m-phenoxyphenyl)propionic acid") AnnotationAssertion(Annotation( "ChEBI") "alpha-(m-phenoxyphenyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-methyl-3-phenoxybenzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoprofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoprofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoprofeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenoprofenum") AnnotationAssertion( "CHEBI:5004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoprofen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic amino compound) AnnotationAssertion( "A compound formally derived from ammonia by replacing one, two or three hydrogen atoms by organyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic amino compounds") AnnotationAssertion( "CHEBI:50047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic amino compound") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-menthadiene) AnnotationAssertion( "A monoterpene that consists of an unsaturated p-menthane skeleton having two double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "136.234") AnnotationAssertion( "136.12520") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-menthadiene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydropyridine) AnnotationAssertion(Annotation( "ChEBI") "dihydropyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydropyridines") AnnotationAssertion( "CHEBI:50075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydropyridine") SubClassOf( ) # Class: (1H-pyrazolo[4,3-d]pyrimidine) AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4") AnnotationAssertion( "InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)") AnnotationAssertion( "APXRHPDHORGIEB-UHFFFAOYSA-N") AnnotationAssertion( "120.11222") AnnotationAssertion( "120.04360") AnnotationAssertion( "c1ncc2[nH]ncc2n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3198") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-pyrazolo[4,3-d]pyrimidine") SubClassOf( ) # Class: (excitatory amino acid agonist) AnnotationAssertion( "An agent that binds to and activates excitatory amino acid receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid agonists") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid receptor agonists") AnnotationAssertion( "CHEBI:50103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "excitatory amino acid agonist") SubClassOf( ) # Class: (sex hormone) AnnotationAssertion( "Any hormone that is responsible for controlling sexual characteristics and reproductive function.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Geschlechtshormon") AnnotationAssertion(Annotation( "ChEBI") "Geschlechtshormone") AnnotationAssertion(Annotation( "ChEBI") "Sexualhormon") AnnotationAssertion(Annotation( "ChEBI") "Sexualhormone") AnnotationAssertion(Annotation( "ChEBI") "hormone sexuelle") AnnotationAssertion(Annotation( "ChEBI") "hormones sexuelles") AnnotationAssertion(Annotation( "ChEBI") "sex hormones") AnnotationAssertion( "CHEBI:50112") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sex hormone") SubClassOf( ) # Class: (androgen) AnnotationAssertion( "A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors.") AnnotationAssertion(Annotation( "ChEBI") "Androgen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Androgene") AnnotationAssertion(Annotation( "ChEBI") "androgene") AnnotationAssertion(Annotation( "ChEBI") "androgenes") AnnotationAssertion(Annotation( "ChEBI") "androgeno") AnnotationAssertion(Annotation( "ChEBI") "androgenos") AnnotationAssertion(Annotation( "ChEBI") "androgens") AnnotationAssertion( "CHEBI:50113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "androgen") SubClassOf( ) # Class: (estrogen) AnnotationAssertion( "A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens.") AnnotationAssertion( "Wikipedia:Estrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Estrogene") AnnotationAssertion(Annotation( "ChEBI") "Oestrogen") AnnotationAssertion(Annotation( "ChEBI") "Oestrogene") AnnotationAssertion(Annotation( "ChEBI") "estrogene") AnnotationAssertion(Annotation( "ChEBI") "estrogenes") AnnotationAssertion(Annotation( "ChEBI") "estrogenes Hormon") AnnotationAssertion(Annotation( "ChEBI") "estrogeno") AnnotationAssertion(Annotation( "ChEBI") "estrogenos") AnnotationAssertion(Annotation( "ChEBI") "estrogens") AnnotationAssertion(Annotation( "ChEBI") "oestrogen") AnnotationAssertion(Annotation( "ChEBI") "oestrogene") AnnotationAssertion(Annotation( "ChEBI") "oestrogenes") AnnotationAssertion(Annotation( "ChEBI") "oestrogens") AnnotationAssertion( "CHEBI:50114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrogen") SubClassOf( ) # Class: (rosiglitazone) AnnotationAssertion( "0") AnnotationAssertion( "C18H19N3O3S") AnnotationAssertion( "InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)") AnnotationAssertion( "YASAKCUCGLMORW-UHFFFAOYSA-N") AnnotationAssertion( "357.42700") AnnotationAssertion( "357.11471") AnnotationAssertion( "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7082202") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122320-73-4") AnnotationAssertion( "DrugBank:DB00412") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2405") AnnotationAssertion( "LINCS:LSM-1949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17259370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30225267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31936729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32234642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33650786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33746608") AnnotationAssertion( "Patent:EP306228") AnnotationAssertion( "Patent:US5002953") AnnotationAssertion( "Wikipedia:Rosiglitazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "BRL-49653") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "rosiglitazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "rosiglitazone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "rosiglitazonum") AnnotationAssertion( "CHEBI:50122") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosiglitazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrasaccharide) AnnotationAssertion( "An oligosaccharide comprising four monomeric monosaccharide units.") AnnotationAssertion( "CHEBI:26934") AnnotationAssertion( "CHEBI:9503") AnnotationAssertion( "KEGG:C06768") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrasaccharide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrasaccharides") AnnotationAssertion( "CHEBI:50126") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrasaccharide") SubClassOf( ) # Class: (trifluoromethyl group) AnnotationAssertion( "0") AnnotationAssertion( "CF3") AnnotationAssertion( "69.00591") AnnotationAssertion( "68.99521") AnnotationAssertion( "C(F)(*)(F)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trifluoromethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-CF3") AnnotationAssertion( "CHEBI:50127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluoromethyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biflavonoid) AnnotationAssertion( "A flavonoid oligomer that is obtained by the oxidative coupling of at least two units of aryl-substituted benzopyran rings or its substituted derivatives, resulting in the two ring systems being joined together by a single atom or bond.") AnnotationAssertion( "Wikipedia:Biflavonoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biflavonoids") AnnotationAssertion(Annotation( "ChEBI") "diflavonoid") AnnotationAssertion(Annotation( "ChEBI") "diflavonoids") AnnotationAssertion( "CHEBI:50128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biflavonoid") SubClassOf( ) # Class: (5-aza-2'-deoxycytidine) AnnotationAssertion( "0") AnnotationAssertion( "C8H12N4O4") AnnotationAssertion( "InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1") AnnotationAssertion( "XAUDJQYHKZQPEU-KVQBGUIXSA-N") AnnotationAssertion( "228.20544") AnnotationAssertion( "228.08585") AnnotationAssertion( "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:617982") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2353-33-5") AnnotationAssertion( "DrugBank:DB01262") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:790") AnnotationAssertion( "LINCS:LSM-5855") AnnotationAssertion( "Wikipedia:Decitabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-s-triazin-2(1H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "5-azadeoxycytidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "decitabine") AnnotationAssertion( "CHEBI:50131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-aza-2'-deoxycytidine") SubClassOf( ) # Class: (mu-opioid receptor antagonist) AnnotationAssertion( "Any compound that exhibits antagonist activity at the mu-opioid receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid antagonist") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid antagonists") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid receptor antagonists") AnnotationAssertion( "CHEBI:50137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mu-opioid receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (heptan-3-one) AnnotationAssertion( "A dialkyl ketone with butyl and ethyl as the two alkyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14O") AnnotationAssertion( "InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3") AnnotationAssertion( "NGAZZOYFWWSOGK-UHFFFAOYSA-N") AnnotationAssertion( "114.18546") AnnotationAssertion( "114.10447") AnnotationAssertion( "CCCCC(=O)CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:506161") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-35-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-35-4") AnnotationAssertion( "HMDB:HMDB0031482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23870484") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:506161") AnnotationAssertion( "Wikipedia:3-Heptanone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "heptan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Heptanone") AnnotationAssertion(Annotation( "ChemIDplus") "Aethylbutylketon") AnnotationAssertion(Annotation( "ChemIDplus") "Butyl ethyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl n-butyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl-n-butyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylbutylcetone") AnnotationAssertion(Annotation( "ChemIDplus") "n-Butyl ethyl ketone") AnnotationAssertion( "CHEBI:50139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heptan-3-one") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bronchoconstrictor agent) AnnotationAssertion( "A drug which causes a narrowing of the lumen of a bronchus or bronchiole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bronchoconstrictor agents") AnnotationAssertion(Annotation( "ChEBI") "bronchoconstrictor drug") AnnotationAssertion( "CHEBI:50141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bronchoconstrictor agent") SubClassOf( ) # Class: (canrenoic acid) AnnotationAssertion( "0") AnnotationAssertion( "C22H30O4") AnnotationAssertion( "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1") AnnotationAssertion( "PBKZPPIHUVSDNM-WNHSNXHDSA-N") AnnotationAssertion( "358.47120") AnnotationAssertion( "358.21441") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC(O)=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6234486") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4138-96-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:477") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide canrenoique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido canrenoico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum canrenoicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "canrenoic acid") AnnotationAssertion( "CHEBI:50156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canrenoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (canrenoate) AnnotationAssertion( "-1") AnnotationAssertion( "C22H29O4") AnnotationAssertion( "InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/p-1/t16-,17+,18+,20+,21+,22-/m1/s1") AnnotationAssertion( "PBKZPPIHUVSDNM-WNHSNXHDSA-M") AnnotationAssertion( "357.46326") AnnotationAssertion( "357.20713") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)CCC([O-])=O)[C@]1([H])C=CC1=CC(=O)CC[C@]21C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6282718") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate") AnnotationAssertion( "CHEBI:50159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canrenoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid acid anion) AnnotationAssertion( "Any anion formed by loss of a proton from a steroid acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid acid anions") AnnotationAssertion( "CHEBI:50160") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acitretin) AnnotationAssertion( "A retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26O3") AnnotationAssertion( "InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)") AnnotationAssertion( "IHUNBGSDBOWDMA-UHFFFAOYSA-N") AnnotationAssertion( "326.42934") AnnotationAssertion( "326.18819") AnnotationAssertion( "[H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54757-46-9") AnnotationAssertion( "LINCS:LSM-5713") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15057225") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acitretin") SubClassOf( ) # Class: (keratolytic drug) AnnotationAssertion( "A drug that softens, separates, and causes desquamation of the cornified epithelium or horny layer of skin. Keratolytic drugs are used to expose mycelia of infecting fungi or to treat corns, warts, and certain other skin diseases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "desquamating agent") AnnotationAssertion(Annotation( "ChEBI") "keratolytic agent") AnnotationAssertion(Annotation( "ChEBI") "keratolytic drugs") AnnotationAssertion(Annotation( "ChEBI") "skin-peeling agent") AnnotationAssertion( "CHEBI:50176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "keratolytic drug") SubClassOf( ) # Class: (dermatologic drug) AnnotationAssertion( "A drug used to treat or prevent skin disorders or for the routine care of skin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dermatologic agent") AnnotationAssertion(Annotation( "ChEBI") "dermatologic drugs") AnnotationAssertion(Annotation( "ChEBI") "dermatological agent") AnnotationAssertion( "CHEBI:50177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dermatologic drug") SubClassOf( ) # Class: (P450 inhibitor) AnnotationAssertion( "An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CYP2D6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYP2D6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "P450 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 inhibitors") AnnotationAssertion( "CHEBI:50183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "P450 inhibitor") SubClassOf( ) # Class: (ion transport inhibitor) AnnotationAssertion( "A compound which inhibits the movement of an ion across an energy-transducing cell membrane.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ion transport inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ion-transport inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ion-transport inhibitors") AnnotationAssertion( "CHEBI:50184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ion transport inhibitor") SubClassOf( ) # Class: (fatty acid synthesis inhibitor) AnnotationAssertion( "Any pathway inhibitor that inhibits the synthesis of fatty acids.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fatty acid synthesis inhibitors") AnnotationAssertion( "CHEBI:50185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid synthesis inhibitor") SubClassOf( ) # Class: (provitamin) AnnotationAssertion( "A substance that can be converted into a vitamin by animal tissues.") AnnotationAssertion( "Wikipedia:Provitamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "provitamins") AnnotationAssertion( "CHEBI:50188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "provitamin") SubClassOf( ) # Class: (pefloxacin) AnnotationAssertion( "A quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20FN3O3") AnnotationAssertion( "InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)") AnnotationAssertion( "FHFYDNQZQSQIAI-UHFFFAOYSA-N") AnnotationAssertion( "333.35740") AnnotationAssertion( "333.14887") AnnotationAssertion( "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:567618") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70458-92-3") AnnotationAssertion( "DrugBank:DB00487") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2071") AnnotationAssertion( "HMDB:HMDB0014630") AnnotationAssertion( "KEGG:D02306") AnnotationAssertion( "LINCS:LSM-5653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25879817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26292292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26963935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7622257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8713436") AnnotationAssertion( "Patent:DE2840910") AnnotationAssertion( "Patent:US4292317") AnnotationAssertion( "Patent:US5095112") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:567618") AnnotationAssertion( "Wikipedia:Pefloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Labocton") AnnotationAssertion(Annotation( "DrugBank") "PFLX") AnnotationAssertion(Annotation( "ChemIDplus") "Pefloxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pefloxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pefloxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pefloxacinum") AnnotationAssertion(Annotation( "ChEBI") "perfloxacin") AnnotationAssertion( "CHEBI:50199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pefloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-naringenin) AnnotationAssertion( "The (R)-enantiomer of naringenin.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12O5") AnnotationAssertion( "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1") AnnotationAssertion( "FTVWIRXFELQLPI-CYBMUJFWSA-N") AnnotationAssertion( "272.25278") AnnotationAssertion( "272.06847") AnnotationAssertion( "Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:90700") AnnotationAssertion( "MetaCyc:CPD-14042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35595763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36603655") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:90700") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one") AnnotationAssertion(Annotation( "ChEBI") "(2R)-naringenin") AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone") AnnotationAssertion( "CHEBI:50201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-naringenin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naringenin) AnnotationAssertion( "A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12O5") AnnotationAssertion( "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2") AnnotationAssertion( "FTVWIRXFELQLPI-UHFFFAOYSA-N") AnnotationAssertion( "272.25278") AnnotationAssertion( "272.06847") AnnotationAssertion( "Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:280888") AnnotationAssertion( "LINCS:LSM-1927") AnnotationAssertion( "MetaCyc:Naringenin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naringenin") SubClassOf( ) SubClassOf( ) # Class: (pizotifen) AnnotationAssertion( "A benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21NS") AnnotationAssertion( "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3") AnnotationAssertion( "FIADGNVRKBPQEU-UHFFFAOYSA-N") AnnotationAssertion( "295.44278") AnnotationAssertion( "295.13947") AnnotationAssertion( "CN1CCC(CC1)=C1c2ccccc2CCc2sccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:753534") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15574-96-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2220") AnnotationAssertion( "KEGG:D05523") AnnotationAssertion( "LINCS:LSM-3695") AnnotationAssertion( "Patent:BE636717") AnnotationAssertion( "Patent:US3272826") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:753534") AnnotationAssertion( "Wikipedia:Pizotifen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Pizotyline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pizotifen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pizotifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pizotifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pizotifenum") AnnotationAssertion( "CHEBI:50212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pizotifen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selegiline) AnnotationAssertion( "0") AnnotationAssertion( "C13H17N") AnnotationAssertion( "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3") AnnotationAssertion( "MEZLKOACVSPNER-UHFFFAOYSA-N") AnnotationAssertion( "187.28082") AnnotationAssertion( "187.13610") AnnotationAssertion( "CC(Cc1ccccc1)N(C)CC#C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2092580") AnnotationAssertion( "DrugBank:DB01037") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "selegilina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "selegiline") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "selegilinum") AnnotationAssertion( "CHEBI:50217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selegiline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.1.4.* (phosphoric diester hydrolase) inhibitor) AnnotationAssertion( "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a phosphoric diester hydrolase (EC 3.1.4.*).") AnnotationAssertion( "CHEBI:76774") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.* (phosphoric diester hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoric diester hydrolase (EC 3.1.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoric diester hydrolase (EC 3.1.4.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoric diester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoric diester hydrolase inhibitors") AnnotationAssertion( "CHEBI:50218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.4.* (phosphoric diester hydrolase) inhibitor") SubClassOf( ) # Class: (benzocycloheptathiophene) AnnotationAssertion( "benzocycloheptathiophenes") AnnotationAssertion(Annotation( "ChEBI") "benzocycloheptathiophene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzocycloheptathiophenes") AnnotationAssertion( "CHEBI:50219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzocycloheptathiophene") SubClassOf( ) # Class: ((+)-dexrazoxane) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N4O4") AnnotationAssertion( "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1") AnnotationAssertion( "BMKDZUISNHGIBY-ZETCQYMHSA-N") AnnotationAssertion( "268.26930") AnnotationAssertion( "268.11716") AnnotationAssertion( "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6658412") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8441732") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24584-09-6") AnnotationAssertion( "DrugBank:DB00380") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:839") AnnotationAssertion( "KEGG:D03730") AnnotationAssertion( "LINCS:LSM-5248") AnnotationAssertion( "Wikipedia:Dexrazoxane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane") AnnotationAssertion(Annotation( "DrugBank") "Dextrorazoxane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexrazoxane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexrazoxano") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexrazoxanum") AnnotationAssertion( "CHEBI:50223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-dexrazoxane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (razoxane) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N4O4") AnnotationAssertion( "InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)") AnnotationAssertion( "BMKDZUISNHGIBY-UHFFFAOYSA-N") AnnotationAssertion( "268.26930") AnnotationAssertion( "268.11716") AnnotationAssertion( "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21416-87-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4031") AnnotationAssertion( "Patent:DE1941564") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-propane-1,2-diyldipiperazine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "razoxana") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "razoxane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "razoxanum") AnnotationAssertion( "CHEBI:50225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "razoxane") SubClassOf( ) # Class: (cholinesterase reactivator) AnnotationAssertion( "A drug used to reverse the inactivation of cholinesterase caused by organophosphates or sulfonates.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cholinesterase reactivators") AnnotationAssertion( "CHEBI:50241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholinesterase reactivator") SubClassOf( ) # Class: (enzyme reactivator) AnnotationAssertion( "Compound which restore enzymatic activity by removing an inhibitory group bound to the reactive site of the enzyme.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15551381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16763789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8415873") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enzyme reactivators") AnnotationAssertion( "CHEBI:50242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enzyme reactivator") SubClassOf( ) # Class: (antidote) AnnotationAssertion( "Any protective agent counteracting or neutralizing the action of poisons.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidotes") AnnotationAssertion( "CHEBI:50247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote") SubClassOf( ) # Class: (hematologic agent) AnnotationAssertion( "Drug that acts on blood and blood-forming organs and those that affect the hemostatic system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hematologic agents") AnnotationAssertion( "CHEBI:50248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hematologic agent") SubClassOf( ) # Class: (anticoagulant) AnnotationAssertion( "An agent that prevents blood clotting.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anticoagulante") AnnotationAssertion(Annotation( "ChEBI") "anticoagulants") AnnotationAssertion( "CHEBI:50249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anticoagulant") SubClassOf( ) # Class: (2-hydroxydicarboxylic acid) AnnotationAssertion( "Any dicarboxylic acid carrying a hydroxy group on the carbon atom at position alpha to the carboxy group.") AnnotationAssertion( "C3H4O5(CH2)n") AnnotationAssertion( "CHEBI:1154") AnnotationAssertion( "CHEBI:19636") AnnotationAssertion( "KEGG:C03668") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxydicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxydicarboxylic acids") AnnotationAssertion( "CHEBI:50263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxydicarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiazide) AnnotationAssertion( "Heterocyclic compound with sulfur and nitrogen in the ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Thiazides") AnnotationAssertion(Annotation( "ChEBI") "tiazidas") AnnotationAssertion( "CHEBI:50264") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazide") SubClassOf( ) SubClassOf( ) # Class: (benzothiadiazine) AnnotationAssertion( "Heterocyclic compound of a ring with sulfur and two nitrogen atoms fused to a benzene ring. Members inhibit sodium-potassium-chloride symporters and are used as diuretics.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Benzothiadiazines") AnnotationAssertion(Annotation( "ChEBI") "benzothiadiazines") AnnotationAssertion( "CHEBI:50265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzothiadiazine") SubClassOf( ) # Class: (prodrug) AnnotationAssertion( "A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23993918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23998799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24329110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24628402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24709544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25144792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25157234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25269430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25391982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25591121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25620096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25795057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26028253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26184144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28070577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28215138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28219047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28259775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28319647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28329729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28334528") AnnotationAssertion( "Wikipedia:Prodrug") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Prodrugs") AnnotationAssertion( "CHEBI:50266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prodrug") SubClassOf( ) SubClassOf( ) # Class: (protective agent) AnnotationAssertion( "Synthetic or natural substance which is given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chemoprotectant") AnnotationAssertion(Annotation( "ChEBI") "chemoprotectants") AnnotationAssertion(Annotation( "ChEBI") "chemoprotective agent") AnnotationAssertion(Annotation( "ChEBI") "chemoprotective agents") AnnotationAssertion(Annotation( "ChEBI") "protective agents") AnnotationAssertion( "CHEBI:50267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protective agent") SubClassOf( ) # Class: (GABA modulator) AnnotationAssertion( "A substance that does not act as agonist or antagonist but does affect the gamma-aminobutyric acid receptor-ionophore complex. GABA-A receptors appear to have at least three allosteric sites at which modulators act: a site at which benzodiazepines act by increasing the opening frequency of gamma-aminobutyric acid-activated chloride channels; a site at which barbiturates act to prolong the duration of channel opening; and a site at which some steroids may act.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABA modulators") AnnotationAssertion( "CHEBI:50268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA modulator") SubClassOf( ) SubClassOf( ) # Class: (EC 1.1.1.1 (alcohol dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of alcohol dehydrogenase (EC 1.1.1.1).") AnnotationAssertion( "Wikipedia:Alcohol_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ADH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ADH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.1 (alcohol dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-dependent alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-specific aromatic alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-specific aromatic alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-aldehyde dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-aldehyde dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase (EC 1.1.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase (EC 1.1.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase (NAD) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase (NAD) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol:NAD+ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol:NAD+ oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aliphatic alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aliphatic alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ethanol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ethanol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "primary alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "primary alcohol dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "yeast alcohol dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "yeast alcohol dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:50269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.1 (alcohol dehydrogenase) inhibitor") SubClassOf( ) # Class: (esomeprazole) AnnotationAssertion( "A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3O3S") AnnotationAssertion( "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1") AnnotationAssertion( "SUBDBMMJDZJVOS-DEOSSOPVSA-N") AnnotationAssertion( "345.41600") AnnotationAssertion( "345.11471") AnnotationAssertion( "COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119141-88-7") AnnotationAssertion( "DrugBank:DB00736") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1055") AnnotationAssertion( "HMDB:HMDB0005009") AnnotationAssertion( "HMDB:HMDB0014874") AnnotationAssertion( "KEGG:D07917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15080761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18407713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18472988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23677700") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12060639") AnnotationAssertion( "Wikipedia:Esomeprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-omeprazole") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-omeprazole") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-omeprazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alenia") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Escz") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Esofag") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Inexium paranova") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "esomeprazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "esomeprazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esomeprazole") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "esomeprazolum") AnnotationAssertion( "CHEBI:50275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esomeprazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 5.99.1.2 (DNA topoisomerase) inhibitor) AnnotationAssertion( "A topoisomerase inhibitor that inhibits the bacterial enzymes of the DNA topoisomerases, Type I class (EC 5.99.1.2) that catalyze ATP-independent breakage of one of the two strands of DNA, passage of the unbroken strand through the break, and rejoining of the broken strand. These bacterial enzymes reduce the topological stress in the DNA structure by relaxing negatively, but not positively, supercoiled DNA.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.2 (DNA topoisomerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.2 (topoisomerase I) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.2 (topoisomerase I) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase I (EC 5.99.1.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase I (EC 5.99.1.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type I DNA topoisomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type I DNA topoisomerase inhibitors") AnnotationAssertion( "CHEBI:50276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.99.1.2 (DNA topoisomerase) inhibitor") SubClassOf( ) # Class: (canonical nucleotide residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical nucleotide residues") AnnotationAssertion( "CHEBI:50297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canonical nucleotide residue") SubClassOf( ) # Class: (canonical ribonucleotide residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical ribonucleotide residues") AnnotationAssertion( "CHEBI:50299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canonical ribonucleotide residue") SubClassOf( ) # Class: (podophyllotoxin) AnnotationAssertion( "An organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22O8") AnnotationAssertion( "InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1") AnnotationAssertion( "YJGVMLPVUAXIQN-XVVDYKMHSA-N") AnnotationAssertion( "414.40530") AnnotationAssertion( "414.13147") AnnotationAssertion( "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O") AnnotationAssertion( "CHEBI:45070") AnnotationAssertion( "CHEBI:8280") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:518-28-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:518-28-5") AnnotationAssertion( "DrugBank:DB01179") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3481") AnnotationAssertion( "HMDB:HMDB0031452") AnnotationAssertion( "KEGG:C10874") AnnotationAssertion( "KEGG:D05529") AnnotationAssertion( "KNApSAcK:C00000610") AnnotationAssertion( "LINCS:LSM-3055") AnnotationAssertion( "PDBeChem:POD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15803102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22621772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23798883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8112825") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:99163") AnnotationAssertion( "Wikipedia:Podophyllotoxin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Podophyllotoxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-podophyllotoxin") AnnotationAssertion(Annotation( "PDBeChem") "9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Condylox") AnnotationAssertion(Annotation( "ChEBI") "PPT") AnnotationAssertion(Annotation( "ChemIDplus") "Podofilox") AnnotationAssertion(Annotation( "ChemIDplus") "Podophyllinic acid lactone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Podophyllotoxin 7") AnnotationAssertion( "CHEBI:50305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "podophyllotoxin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (furonaphthodioxole) AnnotationAssertion(Annotation( "ChEBI") "furonaphthodioxole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "furonaphthodioxoles") AnnotationAssertion( "CHEBI:50307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furonaphthodioxole") SubClassOf( ) SubClassOf( ) # Class: (onium compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "onium compound") SubClassOf( ) # Class: (onium cation) AnnotationAssertion( "Mononuclear cations derived by addition of a hydron to a mononuclear parent hydride of the pnictogen, chalcogen and halogen families.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "onium cations") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "onium cations") AnnotationAssertion(Annotation( "ChEBI") "onium ion") AnnotationAssertion(Annotation( "ChEBI") "onium ions") AnnotationAssertion( "CHEBI:50313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "onium cation") SubClassOf( ) # Class: (fluoronium) AnnotationAssertion( "+1") AnnotationAssertion( "FH2") AnnotationAssertion( "InChI=1S/FH2/h1H2/q+1") AnnotationAssertion( "YNESUKSMQODWNS-UHFFFAOYSA-N") AnnotationAssertion( "21.01428") AnnotationAssertion( "21.01350") AnnotationAssertion( "[H][F+][H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoranium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluoronium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2F(+)") AnnotationAssertion(Annotation( "ChEBI") "[FH2](+)") AnnotationAssertion( "CHEBI:50314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoronium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloronium) AnnotationAssertion( "+1") AnnotationAssertion( "ClH2") AnnotationAssertion( "InChI=1S/ClH2/h1H2/q+1") AnnotationAssertion( "IGJWHVUMEJASKV-UHFFFAOYSA-N") AnnotationAssertion( "37.46858") AnnotationAssertion( "36.98395") AnnotationAssertion( "[H][Cl+][H]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:331") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloranium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloronium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2Cl(+)") AnnotationAssertion(Annotation( "IUPAC") "[ClH2](+)") AnnotationAssertion( "CHEBI:50315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloronium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodonium) AnnotationAssertion( "+1") AnnotationAssertion( "H2I") AnnotationAssertion( "InChI=1S/H2I/h1H2/q+1") AnnotationAssertion( "MGFYSGNNHQQTJW-UHFFFAOYSA-N") AnnotationAssertion( "128.92035") AnnotationAssertion( "128.91957") AnnotationAssertion( "[H][I+][H]") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1425841") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodanium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iodonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "H2I(+)") AnnotationAssertion(Annotation( "IUPAC") "[IH2](+)") AnnotationAssertion( "CHEBI:50317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodonium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pizotifen(1+)) AnnotationAssertion( "An ammonium ion that results in the protonation of the nitrogen atom of pizotifen.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H22NS") AnnotationAssertion( "InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3/p+1") AnnotationAssertion( "FIADGNVRKBPQEU-UHFFFAOYSA-O") AnnotationAssertion( "296.45072") AnnotationAssertion( "296.14675") AnnotationAssertion( "C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pizotifen(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleotide residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleotide residues") AnnotationAssertion( "CHEBI:50319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleotide residue") SubClassOf( ) # Class: (ferrocyanide) AnnotationAssertion( "-4") AnnotationAssertion( "C6FeN6") AnnotationAssertion( "InChI=1S/6CN.Fe/c6*1-2;/q;;;;;;-4") AnnotationAssertion( "ORXDSIPBTFAEKJ-UHFFFAOYSA-N") AnnotationAssertion( "211.94964") AnnotationAssertion( "211.95557") AnnotationAssertion( "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13408-63-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13408-63-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3974") AnnotationAssertion( "KEGG:C01913") AnnotationAssertion( "MolBase:203") AnnotationAssertion( "PDBeChem:FC6") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferrocyanide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexacyanidoferrate(4-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexacyanidoferrate(II)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hexacyanoferrate II") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexacyanoferrate(II)") AnnotationAssertion(Annotation( "ChEBI") "Hexazyanoferrat(II)") AnnotationAssertion(Annotation( "IUPAC") "[Fe(CN)6](4-)") AnnotationAssertion(Annotation( "IUPAC") "hexacyanoferrate(4-)") AnnotationAssertion( "CHEBI:5032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferrocyanide") SubClassOf( ) # Class: (nucleoside residue) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleoside residues") AnnotationAssertion( "CHEBI:50320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside residue") SubClassOf( ) # Class: (proteinogenic amino-acid side-chain group) AnnotationAssertion( "A univalent organyl group obtained by cleaving the bond from C-2 to the side chain of a proteinogenic amino-acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid side-chain") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid side-chains") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid side-chain") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid side-chain groups") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid side-chains") AnnotationAssertion( "CHEBI:50325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteinogenic amino-acid side-chain group") SubClassOf( ) # Class: (sulfanylmethyl group) AnnotationAssertion( "0") AnnotationAssertion( "CH3S") AnnotationAssertion( "47.10052") AnnotationAssertion( "46.99555") AnnotationAssertion( "SC*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfanylmethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "-CH2-SH") AnnotationAssertion(Annotation( "IUPAC") "HS-CH2-") AnnotationAssertion(Annotation( "ChEBI") "cysteine side-chain") AnnotationAssertion( "CHEBI:50326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfanylmethyl group") SubClassOf( ) # Class: (2-carboxyethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02895") AnnotationAssertion( "C(CC(=O)O)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-carboxyethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glutamic acid side-chain") AnnotationAssertion( "CHEBI:50329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-carboxyethyl group") SubClassOf( ) # Class: (2-amino-2-oxoethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO") AnnotationAssertion( "58.05930") AnnotationAssertion( "58.02929") AnnotationAssertion( "C(=O)(C*)N") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-oxoethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "asparagine side-chain") AnnotationAssertion( "CHEBI:50330") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-amino-2-oxoethyl group") SubClassOf( ) # Class: (3-amino-3-oxopropyl group) AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO") AnnotationAssertion( "72.08588") AnnotationAssertion( "72.04494") AnnotationAssertion( "C(CC(=O)N)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-amino-3-oxopropyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glutamine side-chain") AnnotationAssertion( "CHEBI:50331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-amino-3-oxopropyl group") SubClassOf( ) # Class: (pyridinium ion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridinium ions") AnnotationAssertion( "CHEBI:50334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridinium ion") SubClassOf( ) # Class: (organic nitrogen anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic nitrogen anions") AnnotationAssertion( "CHEBI:50335") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic nitrogen anion") SubClassOf( ) SubClassOf( ) # Class: (4-hydroxybenzyl group) AnnotationAssertion( "0") AnnotationAssertion( "C7H7O") AnnotationAssertion( "107.12988") AnnotationAssertion( "107.04969") AnnotationAssertion( "C1=C(C*)C=CC(=C1)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxybenzyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tyrosine side-chain") AnnotationAssertion( "CHEBI:50336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybenzyl group") SubClassOf( ) # Class: (1H-indol-3-ylmethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C9H8N") AnnotationAssertion( "130.16656") AnnotationAssertion( "130.06567") AnnotationAssertion( "N1C=C(C=2C=CC=CC12)C*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-indol-3-ylmethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tryptophan side-chain") AnnotationAssertion( "CHEBI:50337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-indol-3-ylmethyl group") SubClassOf( ) # Class: (1H-imidazol-4-ylmethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C4H5N2") AnnotationAssertion( "81.09598") AnnotationAssertion( "81.04527") AnnotationAssertion( "*CC=1N=CNC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-imidazol-4-ylmethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "histidine side-chain") AnnotationAssertion( "CHEBI:50338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1H-imidazol-4-ylmethyl group") SubClassOf( ) # Class: (4-aminobutyl group) AnnotationAssertion( "0") AnnotationAssertion( "C4H10N") AnnotationAssertion( "72.12894") AnnotationAssertion( "72.08132") AnnotationAssertion( "NCCCC*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminobutyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lysine side-chain") AnnotationAssertion( "CHEBI:50339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-aminobutyl group") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-carbamimidamidopropyl group) AnnotationAssertion( "0") AnnotationAssertion( "C4H10N3") AnnotationAssertion( "100.14242") AnnotationAssertion( "100.08747") AnnotationAssertion( "NC(=N)NCCC*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-carbamimidamidopropyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-(carbamimidoylamino)propyl") AnnotationAssertion(Annotation( "ChEBI") "3-guanidinopropyl") AnnotationAssertion(Annotation( "ChEBI") "arginine side-chain") AnnotationAssertion( "CHEBI:50340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-carbamimidamidopropyl group") SubClassOf( ) # Class: (1-hydroxyethyl group) AnnotationAssertion( "0") AnnotationAssertion( "C2H5O") AnnotationAssertion( "45.06050") AnnotationAssertion( "45.03404") AnnotationAssertion( "OC(C)*") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxyethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "threonine side-chain") AnnotationAssertion( "CHEBI:50341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-hydroxyethyl group") SubClassOf( ) # Class: (avermectin) AnnotationAssertion( "Any of the macrolides obtained as fermentation products from the bacterium Streptomyces avermitilis and consisting of a 16-membered macrocyclic backbone that is fused both benzofuran and spiroketal functions and contains a disaccharide substituent. They have significant anthelmintic and insecticidal properties.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22542398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23165468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8688633") AnnotationAssertion( "Wikipedia:Avermectin") AnnotationAssertion(Annotation( "ChEBI") "avermectin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "avermectins") AnnotationAssertion( "CHEBI:50344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avermectin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gallamine) AnnotationAssertion( "A tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C24H45N3O3") AnnotationAssertion( "InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3") AnnotationAssertion( "ICLWTJIMXVISSR-UHFFFAOYSA-N") AnnotationAssertion( "423.63240") AnnotationAssertion( "423.34609") AnnotationAssertion( "CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1893976") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:153-76-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7082354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7522861") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1893976") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)") AnnotationAssertion(Annotation( "ChEMBL") "2-(2,6-bis(2-(diethylamino)ethoxy)phenoxy)-N,N-diethylethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "Gallamonum") AnnotationAssertion( "CHEBI:503442") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gallamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (milbemycin) AnnotationAssertion( "Wikipedia:Milbemycin") AnnotationAssertion(Annotation( "ChEBI") "milbemycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "milbemycins") AnnotationAssertion( "CHEBI:50345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "milbemycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopropanecarboxylate ester) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the hydroxy group of an alcohol or phenol with the carboxy group of cyclopropanecarboxylic acid or its substituted derivatives.") AnnotationAssertion(Annotation( "ChEBI") "cyclopropanecarboxylate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclopropanecarboxylate esters") AnnotationAssertion(Annotation( "ChEBI") "cyclopropanecarboxylic ester") AnnotationAssertion(Annotation( "ChEBI") "cyclopropanecarboxylic esters") AnnotationAssertion( "CHEBI:50351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopropanecarboxylate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic iodide salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic iodide salts") AnnotationAssertion( "CHEBI:50356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic iodide salt") SubClassOf( ) SubClassOf( ) # Class: (pantoprazole(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H14F2N3O4S") AnnotationAssertion( "InChI=1S/C16H14F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3/q-1") AnnotationAssertion( "HEYBXKVTQOEUTP-UHFFFAOYSA-N") AnnotationAssertion( "382.36299") AnnotationAssertion( "382.06786") AnnotationAssertion( "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5363425") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantoprazole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-methylprednisolone) AnnotationAssertion( "0") AnnotationAssertion( "C22H30O5") AnnotationAssertion( "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1") AnnotationAssertion( "VHRSUDSXCMQTMA-UWKORSIYSA-N") AnnotationAssertion( "374.47060") AnnotationAssertion( "374.20932") AnnotationAssertion( "CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7113955") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "CHEBI:50366") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-methylprednisolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (taxane diterpenoid) AnnotationAssertion(Annotation( "ChEBI") "taxane diterpenoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "taxane diterpenoids") AnnotationAssertion( "CHEBI:50367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "taxane diterpenoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tris(picolinato)chromium) AnnotationAssertion( "0") AnnotationAssertion( "C18H12CrN3O6") AnnotationAssertion( "InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3") AnnotationAssertion( "CBDQOLKNTOMMTL-UHFFFAOYSA-K") AnnotationAssertion( "418.30060") AnnotationAssertion( "418.01312") AnnotationAssertion( "O=C1O[Cr]23(OC(=O)C4=CC=CC=[N]24)(OC(=O)C2=CC=CC=[N]32)[N]2=CC=CC=C12") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605885006") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:456376") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14639-25-9") AnnotationAssertion( "Chemspider:133913") AnnotationAssertion( "DrugBank:DB11255") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1305220") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:392628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11849034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15886052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16216543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16877033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16887379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17418471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18408898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23211098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29380257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29961187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31778961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31898080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31994278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32804855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32961883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33822801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33997348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34357081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7838011") AnnotationAssertion( "Wikipedia:Chromium(III)_picolinate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tris(pyridine-2-carboxylato-kappa(2)N,O)chromium(III)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-pyridinecarboxylic acid, chromium salt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Chromax") AnnotationAssertion(Annotation( "ChEBI") "Cr(Pic)3") AnnotationAssertion(Annotation( "ChEBI") "CrPic") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Divista") AnnotationAssertion(Annotation( "ChemIDplus") "chromium 2-pyridinecarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "chromium picolinate") AnnotationAssertion(Annotation( "ChemIDplus") "chromium tripicolinate") AnnotationAssertion(Annotation( "ChemIDplus") "chromium(III) picolinate") AnnotationAssertion(Annotation( "ChemIDplus") "chromium(III) trispicolinate") AnnotationAssertion(Annotation( "ChEBI") "picolinic acid chromium(III) salt") AnnotationAssertion(Annotation( "ChemIDplus") "picolinic acid, chromium salt") AnnotationAssertion(Annotation( "ChEBI") "pyridine-2-carboxylic acid chromium(III) salt") AnnotationAssertion(Annotation( "ChemIDplus") "tris(2-pyridinecarboxylato-N(1),O(2))chromium") AnnotationAssertion( "CHEBI:50369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tris(picolinato)chromium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (parasympatholytic) AnnotationAssertion( "Any cholinergic antagonist that inhibits the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the muscarinic antagonists.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "parasympatholytics") AnnotationAssertion( "CHEBI:50370") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "parasympatholytic") SubClassOf( ) # Class: (nitisinone) AnnotationAssertion( "A cyclohexanone that is cyclohexane-1,3-dione substituted at position 2 by a 2-nitro-4-(trifluoromethyl)benzoyl group. It is used in the treatment of hereditary tyrosinemia type 1.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10F3NO5") AnnotationAssertion( "InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2") AnnotationAssertion( "OUBCNLGXQFSTLU-UHFFFAOYSA-N") AnnotationAssertion( "329.22810") AnnotationAssertion( "329.05111") AnnotationAssertion( "[O-][N+](=O)c1cc(ccc1C(=O)C1C(=O)CCCC1=O)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104206-65-7") AnnotationAssertion( "DrugBank:DB00348") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1944") AnnotationAssertion( "HMDB:HMDB0014492") AnnotationAssertion( "KEGG:D05177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14668946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15297036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17152330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17458044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20883679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21377430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21620748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21752152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21813063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21968107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21968110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22456946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22885033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23146787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23203167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23250512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23311542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23430914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23430917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23486607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23511227") AnnotationAssertion( "Patent:EP186118") AnnotationAssertion( "Patent:US4774360") AnnotationAssertion( "Patent:US5006158") AnnotationAssertion( "Patent:US5550165") AnnotationAssertion( "Patent:US5668089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8639943") AnnotationAssertion( "Wikipedia:Nitisinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Orfadin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitisinona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitisinone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitisinonum") AnnotationAssertion( "CHEBI:50378") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitisinone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (miglustat) AnnotationAssertion( "A hydroxypiperidine that is deoxynojirimycin in which the amino hydrogen is replaced by a butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H21NO4") AnnotationAssertion( "InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1") AnnotationAssertion( "UQRORFVVSGFNRO-UTINFBMNSA-N") AnnotationAssertion( "219.27808") AnnotationAssertion( "219.14706") AnnotationAssertion( "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5862029") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72599-27-0") AnnotationAssertion( "DrugBank:DB00419") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1807") AnnotationAssertion( "KEGG:D05032") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BuDNJ") AnnotationAssertion(Annotation( "ChemIDplus") "Butyldeoxynojirimycin") AnnotationAssertion(Annotation( "ChemIDplus") "N-(n-Butyl)deoxynojirimycin") AnnotationAssertion(Annotation( "ChemIDplus") "N-Butylmoranoline") AnnotationAssertion(Annotation( "ChemIDplus") "N-butyl-1-deoxynojirimycin") AnnotationAssertion(Annotation( "ChemIDplus") "NB-DNJ") AnnotationAssertion(Annotation( "ChemIDplus") "SC-48334") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zavesca") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "miglustat") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "miglustatum") AnnotationAssertion(Annotation( "ChemIDplus") "n-Butyl deoxynojirimycin") AnnotationAssertion( "CHEBI:50381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "miglustat") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor) AnnotationAssertion( "An EC 2.4.1.* (hexosyltransferase) inhibitor that interferes with the activity of ceramide glucosyltransferase (EC 2.4.1.80).") AnnotationAssertion( "CHEBI:75128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19285492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21974949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22918683") AnnotationAssertion( "Wikipedia:Ceramide_glucosyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.80 (ceramide glucosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.80 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.80 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:N-acylsphingosine D-glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:N-acylsphingosine D-glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:ceramide glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-glucose:ceramide glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ceramide glucosyltransferase (EC 2.4.1.80) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ceramide glucosyltransferase (EC 2.4.1.80) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ceramide glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ceramide glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ceramide:UDP-glucose glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ceramide:UDP-glucose glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ceramide:UDPGlc glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ceramide:UDPGlc glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucosylceramide synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucosylceramide synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphoglucose-ceramide glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphoglucose-ceramide glucosyltransferase inhibitors") AnnotationAssertion( "CHEBI:50382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor") SubClassOf( ) # Class: (hemin) AnnotationAssertion( "It is used as a prescription medication to relieve repeated attacks of acute intermittent porphyria related to the menstrual cycle in affected women.") AnnotationAssertion( "0") AnnotationAssertion( "C34H32ClFeN4O4") AnnotationAssertion( "InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;") AnnotationAssertion( "BTIJJDXEELBZFS-HXFTUNQESA-K") AnnotationAssertion( "651.94014") AnnotationAssertion( "651.14614") AnnotationAssertion( "CC1=C(CCC(O)=O)C2=[N]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N]5[Fe]3(Cl)(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2") AnnotationAssertion( "CHEBI:24493") AnnotationAssertion( "CHEBI:5655") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1236156") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4648025") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5717757") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:953895") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16009-13-5") AnnotationAssertion( "DrugBank:DB03404") AnnotationAssertion( "FooDB:FDB005746") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2373175") AnnotationAssertion( "HMDB:HMDB0000887") AnnotationAssertion( "KEGG:C06767") AnnotationAssertion( "MetaCyc:CPD-11678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30523204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31102787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33603380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33624637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33761605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33987332") AnnotationAssertion( "Wikipedia:Hemin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hemin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chlorido(protoporphyrinato)iron(III)") AnnotationAssertion(Annotation( "ChemIDplus") "hemin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Haemin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hemine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Panhematin") AnnotationAssertion(Annotation( "JCBN") "chloro(protoporphyrinato)iron(III)") AnnotationAssertion(Annotation( "IUPAC") "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)") AnnotationAssertion(Annotation( "ChemIDplus") "chlorohemin") AnnotationAssertion(Annotation( "ChemIDplus") "chloroprotoferrihem") AnnotationAssertion(Annotation( "ChEBI") "ferriprotoporphyrin IX chloride") AnnotationAssertion(Annotation( "ChemIDplus") "hemin IX") AnnotationAssertion(Annotation( "ChEBI") "hemin chloride") AnnotationAssertion(Annotation( "IUPAC") "hemine") AnnotationAssertion(Annotation( "JCBN") "protohemin") AnnotationAssertion(Annotation( "ChemIDplus") "protohemin IX") AnnotationAssertion( "CHEBI:50385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor) AnnotationAssertion( "An EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor that interferes with the action of NAD(P)H dehydrogenase (quinone), EC 1.6.5.2.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DT diaphorase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.2 (NAD(P)H dehydrogenase (quinone)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.2 (NAD(P)H dehydrogenase (quinone)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase (quinone) (EC 1.6.5.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase (quinone) (EC 1.6.5.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase (quinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase (quinone) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H menadione reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H menadione reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H-quinone dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H-quinone dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H-quinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H-quinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H2 dehydrogenase (quinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H2 dehydrogenase (quinone) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H: menadione oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H: menadione oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:(quinone-acceptor)oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:(quinone-acceptor)oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADH-menadione reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADH-menadione reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NQO1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NQO1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "QR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "QR1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, reduced nicotinamide adenine dinucleotide (phosphate, quinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, reduced nicotinamide adenine dinucleotide (phosphate, quinone) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diaphorase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diaphorase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein NAD(P)H-quinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein NAD(P)H-quinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "menadione oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "menadione oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "menadione reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "menadione reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "naphthoquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "naphthoquinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-benzoquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-benzoquinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phylloquinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phylloquinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quinone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quinone reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reduced NAD(P)H dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reduced NAD(P)H dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide-adenine dinucleotide (phosphate) dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide-adenine dinucleotide (phosphate) dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "viologen accepting pyridine nucleotide oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "viologen accepting pyridine nucleotide oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "vitamin K reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "vitamin K reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "vitamin-K reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "vitamin-K reductase inhibitors") AnnotationAssertion( "CHEBI:50390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor") SubClassOf( ) # Class: (warfarin(1-)) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-warfarin(1-).") AnnotationAssertion( "-1") AnnotationAssertion( "C19H15O4") AnnotationAssertion( "307.321") AnnotationAssertion( "307.09703") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "warfarin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic potassium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic potassium salts") AnnotationAssertion( "CHEBI:50394") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic potassium salt") SubClassOf( ) SubClassOf( ) # Class: (cholestanoid) AnnotationAssertion( "Any steroid based on a cholestane skeleton and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cholestanoids") AnnotationAssertion( "CHEBI:50401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholestanoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (androstanoid) AnnotationAssertion( "Any steroid based on an androstane skeleton and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "androstanoids") AnnotationAssertion( "CHEBI:50402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "androstanoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (probe) AnnotationAssertion( "A role played by a molecular entity used to study the microscopic environment.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "probe") SubClassOf( ) # Class: (acid-base indicator) AnnotationAssertion( "An acid or base which exhibits a colour change on neutralization by the basic or acidic titrant at or near the equivalence point of a titration.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acid-base indicator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Saeure-Base-Indikator") AnnotationAssertion(Annotation( "ChEBI") "Saeure-Base-Indikatoren") AnnotationAssertion(Annotation( "IUPAC") "indicador acido-base") AnnotationAssertion(Annotation( "IUPAC") "indicateur acide-base") AnnotationAssertion( "CHEBI:50407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acid-base indicator") SubClassOf( ) # Class: (visual indicator) AnnotationAssertion( "Anything used in a scientific experiment that gives a visual change to indicate the presence of a substance or quality, change in a body, etc.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "visual indicator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "indicador visual") AnnotationAssertion(Annotation( "IUPAC") "indicateur visuel") AnnotationAssertion( "CHEBI:50408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "visual indicator") SubClassOf( ) # Class: (colour indicator) AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "colour indicator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "indicador de color") AnnotationAssertion(Annotation( "IUPAC") "indicateur colore") AnnotationAssertion(Annotation( "ChEBI") "indicateurs colores") AnnotationAssertion( "CHEBI:50410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colour indicator") SubClassOf( ) # Class: (two-colour indicator) AnnotationAssertion( "A colour indicator that possesses a different colour on each side of the transition interval.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "two-colour indicator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "indicador bicolor") AnnotationAssertion(Annotation( "IUPAC") "indicateur bicolore") AnnotationAssertion( "CHEBI:50412") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "two-colour indicator") SubClassOf( ) # Class: (platelet aggregation inhibitor) AnnotationAssertion( "A drug or agent which antagonizes or impairs any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "platelet aggregation inhibitors") AnnotationAssertion( "CHEBI:50427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platelet aggregation inhibitor") SubClassOf( ) # Class: (platelet glycoprotein-IIb/IIIa receptor antagonist) AnnotationAssertion( "Antagonist of platelet surface glycoprotein-IIb/IIIa which has a key role in hemostasis and thrombosis such as platelet adhesion and aggregation.") AnnotationAssertion( "Wikipedia:Glycoprotein_IIb/IIIa_inhibitors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GPIIb/IIIa antagonist") AnnotationAssertion(Annotation( "ChEBI") "GPIIb/IIIa antagonists") AnnotationAssertion(Annotation( "ChEBI") "fibrinogen receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "fibrinogen receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "glycoprotein-IIb/IIIa receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "glycoprotein-IIb/IIIa receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "platelet glycoprotein-IIb/IIIa receptor antagonists") AnnotationAssertion( "CHEBI:50433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "platelet glycoprotein-IIb/IIIa receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (phenprocoumon) AnnotationAssertion( "A hydroxycoumarin that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenylpropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H16O3") AnnotationAssertion( "InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3") AnnotationAssertion( "DQDAYGNAKTZFIW-UHFFFAOYSA-N") AnnotationAssertion( "280.31780") AnnotationAssertion( "280.10994") AnnotationAssertion( "CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O") AnnotationAssertion( "CHEBI:494229") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1291115") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:435-97-2") AnnotationAssertion( "DrugBank:DB00946") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2138") AnnotationAssertion( "KEGG:D05457") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17275317") AnnotationAssertion( "Patent:GB805748") AnnotationAssertion( "Patent:US2723276") AnnotationAssertion( "Patent:US2872457") AnnotationAssertion( "Patent:US3239529") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1291115") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(1'-Phenyl-propyl)-4-oxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(1-Phenylpropyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-Ethylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-Phenylpropyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChEMBL") "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one") AnnotationAssertion(Annotation( "DrugBank") "Fenprocumone") AnnotationAssertion(Annotation( "ChemIDplus") "Phenprocoumarol") AnnotationAssertion(Annotation( "ChemIDplus") "Phenprocoumarole") AnnotationAssertion(Annotation( "DrugBank") "Phenprocumone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "fenprocumon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenprocoumon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "phenprocoumone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "phenprocoumonum") AnnotationAssertion( "CHEBI:50438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenprocoumon") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-substituted diamine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-substituted diamine") SubClassOf( ) # Class: (adenosine phosphodiesterase inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine phosphodiesterase inhibitor") SubClassOf( ) # Class: (EC 3.5.4.4 (adenosine deaminase) inhibitor) AnnotationAssertion( "An EC 3.5.4.* (non-peptide cyclic amidine C-N hydrolase) inhibitor that interferes with the action of adenosine deaminase (EC 3.5.4.4).") AnnotationAssertion( "Wikipedia:Adenosine_deaminase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ADA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.4.4 (adenosine deaminase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.4.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.4.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adenosine aminohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adenosine aminohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adenosine deaminase (EC 3.5.4.4) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adenosine deaminase (EC 3.5.4.4) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "adenosine deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "adenosine deaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyadenosine deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyadenosine deaminase inhibitors") AnnotationAssertion( "CHEBI:50445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.4.4 (adenosine deaminase) inhibitor") SubClassOf( ) # Class: (desferrioxamine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desferrioxamine") SubClassOf( ) # Class: (acyclic desferrioxamine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50454") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyclic desferrioxamine") SubClassOf( ) # Class: (EC 3.1.1.4 (phospholipase A2) inhibitor) AnnotationAssertion( "An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of phospholipase A2 (EC 3.1.1.4).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.4 (phospholipase A2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lecithinase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lecithinase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidolipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidolipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine 2-acylhydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine 2-acylhydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A2 (EC 3.1.1.4) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A2 (EC 3.1.1.4) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipase A2 inhibitors") AnnotationAssertion( "CHEBI:50469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.4 (phospholipase A2) inhibitor") SubClassOf( ) # Class: (primary arylamine) AnnotationAssertion( "A primary amine formally derived from ammonia by replacing one hydrogen atom by an aryl group. R-NH2 where R is an aryl group.") AnnotationAssertion( "0") AnnotationAssertion( "H2NR") AnnotationAssertion( "16.023") AnnotationAssertion( "16.01872") AnnotationAssertion( "[H]N(*)[H]") AnnotationAssertion(Annotation( "ChEBI") "primary arylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an arylamine") AnnotationAssertion( "CHEBI:50471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary arylamine") SubClassOf( ) SubClassOf( ) # Class: (butyrate ester) AnnotationAssertion( "Any carboxylic ester where the carboxylic acid component is butyric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7O2R") AnnotationAssertion( "87.097") AnnotationAssertion( "87.04460") AnnotationAssertion( "CCCC(=O)O[*]") AnnotationAssertion( "CHEBI:87655") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23383323") AnnotationAssertion(Annotation( "ChEBI") "butyrate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a butanoate ester") AnnotationAssertion(Annotation( "ChEBI") "butanoate ester") AnnotationAssertion(Annotation( "ChEBI") "butanoate esters") AnnotationAssertion(Annotation( "ChEBI") "butyrate esters") AnnotationAssertion(Annotation( "ChEBI") "n-butanoate ester") AnnotationAssertion(Annotation( "ChEBI") "n-butyrate ester") AnnotationAssertion( "CHEBI:50477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butyrate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (haloalkyl group) AnnotationAssertion( "A group derived from a haloalkane by removal of a hydrogen atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "haloalkyl groups") AnnotationAssertion( "CHEBI:50491") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloalkyl group") SubClassOf( ) # Class: (thiocarbonyl compound) AnnotationAssertion( "Any compound containing the thiocarbonyl group, C=S.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiocarbonyl compounds") AnnotationAssertion( "CHEBI:50492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiocarbonyl compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fexofenadine) AnnotationAssertion( "A piperidine-based anti-histamine compound.") AnnotationAssertion( "0") AnnotationAssertion( "C32H39NO4") AnnotationAssertion( "InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)") AnnotationAssertion( "RWTNPBWLLIMQHL-UHFFFAOYSA-N") AnnotationAssertion( "501.65640") AnnotationAssertion( "501.28791") AnnotationAssertion( "CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6832242") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83799-24-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83799-24-0") AnnotationAssertion( "DrugBank:DB00950") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1170") AnnotationAssertion( "KEGG:C06999") AnnotationAssertion( "KEGG:D07958") AnnotationAssertion( "LINCS:LSM-1770") AnnotationAssertion( "Patent:DE3007498") AnnotationAssertion( "Patent:US4254129") AnnotationAssertion( "Wikipedia:Fexofenadine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fexofenadine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Carboxyterfenadine") AnnotationAssertion(Annotation( "ChemIDplus") "Terfenadine acid metabolite") AnnotationAssertion(Annotation( "ChemIDplus") "Terfenadine carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "Terfenadine-COOH") AnnotationAssertion( "CHEBI:5050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fexofenadine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.5.1.15 (dihydropteroate synthase) inhibitor) AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dihydropteroate synthase (EC 2.5.1.15), an enzyme that catalyzes the formation of dihydropteroate from p-aminobenzoic acid and dihydropteridine-hydroxymethyl-pyrophosphate.") AnnotationAssertion( "Wikipedia:Dihydropteroate_synthase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine-diphosphate:4-aminobenzoate 2-amino-4-hydroxydihydropteridine-6-methenyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroic acid synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydropteroic acid synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHPS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHPS inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.15 (dihydropteroate synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.15 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.15 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate diphosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate diphosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate pyrophosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate pyrophosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthase (EC 2.5.1.15) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthase (EC 2.5.1.15) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroic synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydropteroic synthetase inhibitors") AnnotationAssertion( "CHEBI:50502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.15 (dihydropteroate synthase) inhibitor") SubClassOf( ) # Class: (laxative) AnnotationAssertion( "An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aperient") AnnotationAssertion(Annotation( "ChEBI") "aperients") AnnotationAssertion(Annotation( "ChEBI") "laxante") AnnotationAssertion(Annotation( "ChEBI") "laxatives") AnnotationAssertion(Annotation( "ChEBI") "purgative") AnnotationAssertion(Annotation( "ChEBI") "purgatives") AnnotationAssertion( "CHEBI:50503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laxative") SubClassOf( ) # Class: (osmotic diuretic) AnnotationAssertion( "Compound that increase urine volume by increasing the amount of osmotically active solute in the urine. It also increases the osmolarity of plasma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "osmotic diuretic") SubClassOf( ) # Class: (sweetening agent) AnnotationAssertion( "Substance that sweeten food, beverages, medications, etc.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sweetener") AnnotationAssertion(Annotation( "ChEBI") "sweeteners") AnnotationAssertion( "CHEBI:50505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sweetening agent") SubClassOf( ) # Class: (appetite depressant) AnnotationAssertion( "Agent that is used to decrease appetite.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "appetite depressant") SubClassOf( ) # Class: (phentermine(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C10H16N") AnnotationAssertion( "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1") AnnotationAssertion( "DHHVAGZRUROJKS-UHFFFAOYSA-O") AnnotationAssertion( "150.24078") AnnotationAssertion( "150.12773") AnnotationAssertion( "CC(C)([NH3+])Cc1ccccc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phentermine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium channel blocker) AnnotationAssertion( "An agent that inhibits cell membrane glycoproteins that are selectively permeable to potassium ions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium channel blocker") SubClassOf( ) # Class: (potassium channel modulator) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium channel modulator") SubClassOf( ) # Class: (bipyridines) AnnotationAssertion( "Compounds containing a bipyridine group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bipyridyls") AnnotationAssertion( "CHEBI:50511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bipyridines") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (mydriatic agent) AnnotationAssertion( "Agent that dilates the pupil. Used in eye diseases and to facilitate eye examination. It may be either a sympathomimetic or parasympatholytic. The latter cause cycloplegia or paralysis of accommodation at high doses and may precipitate glaucoma.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mydriatics") AnnotationAssertion( "CHEBI:50513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mydriatic agent") SubClassOf( ) # Class: (vasoconstrictor agent) AnnotationAssertion( "Drug used to cause constriction of the blood vessels.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vasoconstrictor agent") SubClassOf( ) # Class: (butenolide) AnnotationAssertion( "A gamma-lactone that consists of a 2-furanone skeleton and its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4O2") AnnotationAssertion( "84.074") AnnotationAssertion( "84.02113") AnnotationAssertion( "CHEBI:22960") AnnotationAssertion( "CHEBI:38121") AnnotationAssertion( "Wikipedia:Butenolide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "furan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-furanone") AnnotationAssertion(Annotation( "ChEBI") "butenolides") AnnotationAssertion( "CHEBI:50523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butenolide") SubClassOf( ) SubClassOf( ) # Class: (catecholate(1-)) AnnotationAssertion( "A phenolate anion that is the conjugate base of catechol.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H5O2") AnnotationAssertion( "InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1") AnnotationAssertion( "YCIMNLLNPGFGHC-UHFFFAOYSA-M") AnnotationAssertion( "109.10270") AnnotationAssertion( "109.02950") AnnotationAssertion( "Oc1ccccc1[O-]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3904355") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:142204") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904355") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxyphenolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrocatechol monoanion") AnnotationAssertion( "CHEBI:50524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "catecholate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenolate anion) AnnotationAssertion( "An organic anion arising from deprotonation of the OH function of a phenol compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenolate anions") AnnotationAssertion( "CHEBI:50525") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenolate anion") SubClassOf( ) # Class: (phenolate) AnnotationAssertion( "A phenolate anion that is the conjugate base of phenol obtained by deprotonation of the OH group.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H5O") AnnotationAssertion( "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1") AnnotationAssertion( "ISWSIDIOOBJBQZ-UHFFFAOYSA-M") AnnotationAssertion( "93.10330") AnnotationAssertion( "93.03459") AnnotationAssertion( "[O-]c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3587965") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3229-70-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3229-70-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2793") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "phenolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Phenol ion") AnnotationAssertion(Annotation( "ChemIDplus") "Phenoxy ion") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenoxide anion") AnnotationAssertion( "CHEBI:50526") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenolate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiolate anion) AnnotationAssertion( "-1") AnnotationAssertion( "SR") AnnotationAssertion( "32.06500") AnnotationAssertion( "31.97207") AnnotationAssertion( "[S-][*]") AnnotationAssertion( "CHEBI:58617") AnnotationAssertion(Annotation( "ChEBI") "thiolate anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiolate") AnnotationAssertion(Annotation( "ChEBI") "thiolate anions") AnnotationAssertion(Annotation( "ChEBI") "thiolates") AnnotationAssertion( "CHEBI:50539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiolate anion") SubClassOf( ) # Class: (nitric oxide donor) AnnotationAssertion( "An agent, with unique chemical structure and biochemical requirements, which generates nitric oxide.") AnnotationAssertion( "CHEBI:77704") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NO donor") AnnotationAssertion(Annotation( "ChEBI") "NO donors") AnnotationAssertion(Annotation( "ChEBI") "NO generator") AnnotationAssertion(Annotation( "ChEBI") "NO generators") AnnotationAssertion(Annotation( "ChEBI") "NO releasing agent") AnnotationAssertion(Annotation( "ChEBI") "NO releasing agents") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide donors") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide generators") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide releasing agent") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide releasing agents") AnnotationAssertion( "CHEBI:50566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitric oxide donor") SubClassOf( ) # Class: (levosimendan) AnnotationAssertion( "0") AnnotationAssertion( "C14H12N6O") AnnotationAssertion( "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1") AnnotationAssertion( "WHXMKTBCFHIYNQ-SECBINFHSA-N") AnnotationAssertion( "280.28492") AnnotationAssertion( "280.10726") AnnotationAssertion( "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6959885") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141505-33-1") AnnotationAssertion( "DrugBank:DB00922") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1576") AnnotationAssertion( "KEGG:D04720") AnnotationAssertion( "Patent:GB2251615") AnnotationAssertion( "Patent:US5569657") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Simdax") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levosimendan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levosimendanum") AnnotationAssertion( "CHEBI:50567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levosimendan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor) AnnotationAssertion( "An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor which interferes with the action of 3',5'-cyclic-nucleotide phosphodiesterase (EC 3.1.4.17).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic nucleoside monophosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic nucleoside monophosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-nucleotide 5'-nucleotidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-nucleotide 5'-nucleotidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-nucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-nucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclonucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclonucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-nucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-nucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3': 5'-monophosphate phosphodiesterase (cyclic CMP) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3': 5'-monophosphate phosphodiesterase (cyclic CMP) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3':5'-cyclic nucleotide 5'-nucleotidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3':5'-cyclic nucleotide 5'-nucleotidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.17 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.17 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PDE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-mononucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-mononucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-nucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-nucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5-nucleotide monophosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5-nucleotide monophosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic nucleotide phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic nucleotide phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytidine 3':5'-monophosphate phosphodiesterase (cyclic CMP) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytidine 3':5'-monophosphate phosphodiesterase (cyclic CMP) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 3',5'-cyclic phosphate diesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 3',5'-cyclic phosphate diesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-3',5-monophosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-3',5-monophosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase III inhibitor") AnnotationAssertion( "CHEBI:50568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor") SubClassOf( ) # Class: (arbutamine) AnnotationAssertion( "0") AnnotationAssertion( "C18H23NO4") AnnotationAssertion( "InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1") AnnotationAssertion( "IIRWWTKISYTTBL-SFHVURJKSA-N") AnnotationAssertion( "317.37956") AnnotationAssertion( "317.16271") AnnotationAssertion( "O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7937544") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128470-16-6") AnnotationAssertion( "DrugBank:DB01102") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:237") AnnotationAssertion( "KEGG:D02976") AnnotationAssertion( "Patent:EP329464") AnnotationAssertion( "Patent:US5395970") AnnotationAssertion( "Wikipedia:Arbutamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "arbutamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "arbutamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "arbutaminum") AnnotationAssertion( "CHEBI:50580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arbutamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkenyl alcohol) AnnotationAssertion( "Any aliphatic alcohol in which the carbon chain contains one or more olefinic bonds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkenyl alcohols") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkene") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkenes") AnnotationAssertion( "CHEBI:50582") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkenyl alcohol") SubClassOf( ) SubClassOf( ) # Class: (alkyl alcohol) AnnotationAssertion( "An aliphatic alcohol in which the aliphatic alkane chain is substituted by a hydroxy group at unspecified position.") AnnotationAssertion( "CHEBI:22937") AnnotationAssertion( "CHEBI:50581") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl alcohols") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkane") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkanes") AnnotationAssertion( "CHEBI:50584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyl alcohol") SubClassOf( ) # Class: (finasteride) AnnotationAssertion( "An aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia.") AnnotationAssertion( "0") AnnotationAssertion( "C23H36N2O2") AnnotationAssertion( "InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1") AnnotationAssertion( "DBEPLOCGEIEOCV-WSBQPABSSA-N") AnnotationAssertion( "372.545") AnnotationAssertion( "372.27768") AnnotationAssertion( "C1=CC(N[C@]2([C@]1([C@@]3([C@@](CC2)([C@]4([C@](CC3)([C@](CC4)(C(NC(C)(C)C)=O)[H])C)[H])[H])[H])C)[H])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4269024") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98319-26-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:98319-26-7") AnnotationAssertion( "DrugBank:DB01216") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1171") AnnotationAssertion( "HMDB:HMDB0001984") AnnotationAssertion( "KEGG:D00321") AnnotationAssertion( "LINCS:LSM-1999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15956333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23552442") AnnotationAssertion( "Patent:EP155096") AnnotationAssertion( "Patent:US4760071") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4269024") AnnotationAssertion( "Wikipedia:Finasteride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "finasterida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "finasteride") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "finasteridum") AnnotationAssertion( "CHEBI:5062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "finasteride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.2.1.1 (alpha-amylase) inhibitor) AnnotationAssertion( "An EC 3.2.1.* (glycosidase) inhibitor that interferes with the action of alpha-amylase (EC 3.2.1.1).") AnnotationAssertion( "Wikipedia:Alpha-amylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-D-glucan glucanohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-D-glucan glucanohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-alpha-D-glucan glucanohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-alpha-D-glucan glucanohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.1 (alpha-amylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Taka-amylase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Taka-amylase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-amylase (EC 3.2.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-amylase (EC 3.2.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-amylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-amylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endoamylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endoamylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycogenase inhibitors") AnnotationAssertion( "CHEBI:50627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.2.1.1 (alpha-amylase) inhibitor") SubClassOf( ) # Class: (cyclooxygenase 2 inhibitor) AnnotationAssertion( "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.") AnnotationAssertion( "Wikipedia:Prostaglandin-endoperoxide_synthase_2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "COX-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "COX-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGHS-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGHS-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin H synthase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin H synthase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-endoperoxide synthase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-endoperoxide synthase 2 inhibitors") AnnotationAssertion( "CHEBI:50629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclooxygenase 2 inhibitor") SubClassOf( ) # Class: (cyclooxygenase 1 inhibitor) AnnotationAssertion( "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 1.") AnnotationAssertion( "Wikipedia:PTGS1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "COX-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "COX-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTGS1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTGS1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin G/H synthase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin G/H synthase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin H2 synthase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin H2 synthase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-endoperoxide synthase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-endoperoxide synthase 1 inhibitors") AnnotationAssertion( "CHEBI:50630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclooxygenase 1 inhibitor") SubClassOf( ) # Class: (acetazolamide(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C4H5N4O3S2") AnnotationAssertion( "InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H3,5,6,7,9,10,11)/p-1") AnnotationAssertion( "PPCFSEIOYQJRDN-UHFFFAOYSA-M") AnnotationAssertion( "221.23966") AnnotationAssertion( "220.98086") AnnotationAssertion( "CC(=O)Nc1nnc(s1)S([NH-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonyl]azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "acetazolamide") AnnotationAssertion( "CHEBI:50634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetazolamide(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.5.1.5 (urease) inhibitor) AnnotationAssertion( "EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the activity of urease (EC 3.5.1.5), reducing hydrolysis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.5 (urease) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "urea amidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "urea amidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "urease (EC 3.5.1.5) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "urease (EC 3.5.1.5) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "urease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "urease inhibitors") AnnotationAssertion( "CHEBI:50635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.1.5 (urease) inhibitor") SubClassOf( ) # Class: (EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor) AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dimethylallyltranstransferase (EC 2.5.1.1).") AnnotationAssertion( "Wikipedia:Dimethylallyltranstransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2E,6E)-farnesyl diphosphate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(2E,6E)-farnesyl diphosphate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DMAPP:IPP-dimethylallyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DMAPP:IPP-dimethylallyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.1 (dimethylallyltranstransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyl-diphosphate:isopentenyl-diphosphate dimethylallyltranstransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyl-diphosphate:isopentenyl-diphosphate dimethylallyltranstransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltranstransferase (EC 2.5.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltranstransferase (EC 2.5.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltranstransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dimethylallyltranstransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diprenyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diprenyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "geranyl pyrophosphate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "geranyl pyrophosphate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "geranyl pyrophosphate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "geranyl pyrophosphate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "geranyl-diphosphate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "geranyl-diphosphate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prenyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prenyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "trans-farnesyl pyrophosphate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "trans-farnesyl pyrophosphate synthetase inhibitors") AnnotationAssertion( "CHEBI:50643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor") SubClassOf( ) # Class: (bone density conservation agent) AnnotationAssertion( "An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.") AnnotationAssertion( "CHEBI:72497") AnnotationAssertion( "Wikipedia:Osteoporosis") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-osteopenia agent") AnnotationAssertion(Annotation( "ChEBI") "anti-osteopenia agents") AnnotationAssertion(Annotation( "ChEBI") "anti-osteopenia drug") AnnotationAssertion(Annotation( "ChEBI") "anti-osteopenia drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporosis agent") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporosis agents") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporosis drug") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporosis drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotic") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotic drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-osteoporotics") AnnotationAssertion(Annotation( "ChEBI") "antiosteoporotic") AnnotationAssertion(Annotation( "ChEBI") "antiosteoporotics") AnnotationAssertion(Annotation( "ChEBI") "bone density conservation agents") AnnotationAssertion(Annotation( "ChEBI") "bone density conservation drug") AnnotationAssertion(Annotation( "ChEBI") "bone density conservation drugs") AnnotationAssertion( "CHEBI:50646") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bone density conservation agent") SubClassOf( ) # Class: (alendronate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C4H12NO7P2") AnnotationAssertion( "InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1") AnnotationAssertion( "OGSPWJRAVKPPFI-UHFFFAOYSA-M") AnnotationAssertion( "248.08870") AnnotationAssertion( "248.00945") AnnotationAssertion( "NCCCC(O)(P(O)(O)=O)P(O)([O-])=O") AnnotationAssertion( "LINCS:LSM-36378") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen (4-amino-1-hydroxy-1-phosphonobutyl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alendronate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-cis-retinoic acid) AnnotationAssertion( "A retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+") AnnotationAssertion( "SHGAZHPCJJPHSC-ZVCIMWCZSA-N") AnnotationAssertion( "300.43512") AnnotationAssertion( "300.20893") AnnotationAssertion( "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(C)=C\\C(O)=O") AnnotationAssertion( "CHEBI:63793") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5300-03-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5300-03-8") AnnotationAssertion( "DrugBank:DB00523") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3862") AnnotationAssertion( "HMDB:HMDB0002369") AnnotationAssertion( "KEGG:C15493") AnnotationAssertion( "KEGG:D02815") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10684759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11978340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12611604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12882648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15217968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15292987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15519497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16144296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17019405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18400206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18404486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19678713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7670094") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2057222") AnnotationAssertion( "Wikipedia:Alitretinoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9cis)-retinoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid") AnnotationAssertion(Annotation( "ChEBI") "(7E,9Z,11E,13E)-retinoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "9(Z)-Retinoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "9-cis-Tretinoin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Alitretinoin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Panretin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "alitretinoina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "alitretinoine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "alitretinoinum") AnnotationAssertion( "CHEBI:50648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-cis-retinoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ampicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H18N3O4S") AnnotationAssertion( "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "AVKUERGKIZMTKX-NJBDSQKTSA-M") AnnotationAssertion( "348.39794") AnnotationAssertion( "348.10235") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "ampicillinate") AnnotationAssertion( "CHEBI:50658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ampicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dronedarone) AnnotationAssertion( "A member of the class of 1-benzofurans used for the treatment of cardiac arrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C31H44N2O5S") AnnotationAssertion( "InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3") AnnotationAssertion( "ZQTNQVWKHCQYLQ-UHFFFAOYSA-N") AnnotationAssertion( "556.75754") AnnotationAssertion( "556.29709") AnnotationAssertion( "CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CCCC)oc2ccc(NS(C)(=O)=O)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141626-36-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4112") AnnotationAssertion( "KEGG:D02537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23338943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24486334") AnnotationAssertion( "Patent:EP2684564") AnnotationAssertion( "Patent:MX2013006564") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8176529") AnnotationAssertion( "Wikipedia:Dronedarone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Multaq") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "SR 33589") AnnotationAssertion(Annotation( "ChemIDplus") "SR 33589B") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dronedarone") AnnotationAssertion( "CHEBI:50659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dronedarone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zanamivir) AnnotationAssertion( "0") AnnotationAssertion( "C12H20N4O7") AnnotationAssertion( "InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1") AnnotationAssertion( "ARAIBEBZBOPLMB-UFGQHTETSA-N") AnnotationAssertion( "332.30996") AnnotationAssertion( "332.13320") AnnotationAssertion( "[H][C@]1(OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:10104") AnnotationAssertion( "CHEBI:46607") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7083099") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:139110-80-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:139110-80-8") AnnotationAssertion( "DrugBank:DB00558") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2859") AnnotationAssertion( "KEGG:C08095") AnnotationAssertion( "KEGG:D00902") AnnotationAssertion( "PDBeChem:ZMR") AnnotationAssertion( "Patent:US5360817") AnnotationAssertion( "Patent:WO9116320") AnnotationAssertion( "Wikipedia:Zanamivir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid") AnnotationAssertion(Annotation( "PDBeChem") "ZANAMIVIR") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-guanidino-Neu5Ac2en") AnnotationAssertion(Annotation( "IUPAC") "5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-enonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-acetamido-2,6-anhydro-3,4,5-trideoxy-4-guanidino-D-glycero-D-galacto-non-2-enonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "GANA") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Relenza") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zanamivir") AnnotationAssertion( "CHEBI:50663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zanamivir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (matrix metalloproteinase inhibitor) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MMPI") AnnotationAssertion(Annotation( "ChEBI") "matrix metalloproteinase inhibitors") AnnotationAssertion( "CHEBI:50664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "matrix metalloproteinase inhibitor") SubClassOf( ) # Class: (mercaptopurine) AnnotationAssertion( "A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4N4S") AnnotationAssertion( "InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)") AnnotationAssertion( "GLVAUDGFNGKCSF-UHFFFAOYSA-N") AnnotationAssertion( "152.17822") AnnotationAssertion( "152.01567") AnnotationAssertion( "S=c1[nH]cnc2nc[nH]c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:132916") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-44-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-44-2") AnnotationAssertion( "DrugBank:DB01033") AnnotationAssertion( "KEGG:C02380") AnnotationAssertion( "KEGG:D04931") AnnotationAssertion( "PDBeChem:PM6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16267626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28011186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28212467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28295989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28301625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28406092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28418010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28484608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28574837") AnnotationAssertion( "Patent:US2697709") AnnotationAssertion( "Patent:US2721866") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:132916") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,7-dihydro-6H-purine-6-thione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mercaptopurine") AnnotationAssertion(Annotation( "UniProt") "mercaptopurine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6 MP") AnnotationAssertion(Annotation( "ChemIDplus") "6-MP") AnnotationAssertion(Annotation( "ChemIDplus") "6-Mercaptopurine") AnnotationAssertion(Annotation( "ChemIDplus") "6-Thiohypoxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "6-Thioxopurine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mercaptopurina") AnnotationAssertion(Annotation( "DrugBank") "Mercapurin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Puri-Nethol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Purinethol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mercaptopurine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mercaptopurinum") AnnotationAssertion( "CHEBI:50667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mercaptopurine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antithyroid drug) AnnotationAssertion( "A drug used to treat hyperthyroidism by reducing the excessive production of thyroid hormones.") AnnotationAssertion( "Wikipedia:Antithyroid_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antithyroid agent") AnnotationAssertion(Annotation( "ChEBI") "antithyroid agents") AnnotationAssertion(Annotation( "ChEBI") "antithyroid drugs") AnnotationAssertion( "CHEBI:50671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antithyroid drug") SubClassOf( ) # Class: (methimazole) AnnotationAssertion( "A member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N2S") AnnotationAssertion( "InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)") AnnotationAssertion( "PMRYVIKBURPHAH-UHFFFAOYSA-N") AnnotationAssertion( "114.16900") AnnotationAssertion( "114.02517") AnnotationAssertion( "Cn1cc[nH]c1=S") AnnotationAssertion( "CHEBI:44168") AnnotationAssertion( "CHEBI:6828") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:108646") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-56-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-56-0") AnnotationAssertion( "DrugBank:DB00763") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1745") AnnotationAssertion( "HMDB:HMDB0014901") AnnotationAssertion( "KEGG:D00401") AnnotationAssertion( "LINCS:LSM-5646") AnnotationAssertion( "MetaCyc:CPD-11282") AnnotationAssertion( "PDBeChem:MMZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17438883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24443787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7454742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9172960") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:108646") AnnotationAssertion( "VSDB:1825") AnnotationAssertion( "Wikipedia:Methimazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-1,3-dihydro-2H-imidazole-2-thione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methimazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methylimidazole-2(3H)-thione") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Danantizol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Favistan") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Strumazol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tapazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Thacapzol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "USAF el-30") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiamazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "thiamazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiamazolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiamazol") AnnotationAssertion( "CHEBI:50673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methimazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methotrexate(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C20H21N8O5") AnnotationAssertion( "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1") AnnotationAssertion( "FBOZXECLQNJBKD-ZDUSSCGKSA-M") AnnotationAssertion( "453.43166") AnnotationAssertion( "453.16404") AnnotationAssertion( "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5197927") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-4-carboxy-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methotrexate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methotrexate(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C20H20N8O5") AnnotationAssertion( "InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-2/t13-/m0/s1") AnnotationAssertion( "FBOZXECLQNJBKD-ZDUSSCGKSA-L") AnnotationAssertion( "452.42372") AnnotationAssertion( "452.15676") AnnotationAssertion( "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6081035") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzamido)pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "methotrexate") AnnotationAssertion( "CHEBI:50681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methotrexate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.5.1.3 (dihydrofolate reductase) inhibitor) AnnotationAssertion( "An EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of dihydrofolate reductase (EC 1.5.1.3).") AnnotationAssertion( "Wikipedia:Dihydrofolate_reductase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydrofolate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydrofolate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHFR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.3 (dihydrofolate reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-dihydrofolate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-dihydrofolate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolate reductase (EC 1.5.1.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolate reductase (EC 1.5.1.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolic acid reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolic acid reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolic reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydrofolic reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "folic acid reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "folic acid reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "folic reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "folic reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:50683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.5.1.3 (dihydrofolate reductase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (cross-linking reagent) AnnotationAssertion( "A reagent with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between macromolecules, principally side chains of amino acids in proteins, allowing the locations of naturally reactive areas within the proteins to be identified.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cross-linking reagents") AnnotationAssertion( "CHEBI:50684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cross-linking reagent") SubClassOf( ) # Class: (antitrichomonal drug) AnnotationAssertion( "A drug used to treat trichomonas infections.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antitrichomonal agent") AnnotationAssertion( "CHEBI:50685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antitrichomonal drug") SubClassOf( ) # Class: (reproductive control drug) AnnotationAssertion( "A substance used either in the prevention or facilitation of pregnancy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "reproductive control agent") AnnotationAssertion(Annotation( "ChEBI") "reproductive control drugs") AnnotationAssertion( "CHEBI:50689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reproductive control drug") SubClassOf( ) # Class: (atorvastatin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C33H34FN2O5") AnnotationAssertion( "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1") AnnotationAssertion( "XUKUURHRXDUEBC-KAYWLYCHSA-M") AnnotationAssertion( "557.63194") AnnotationAssertion( "557.24572") AnnotationAssertion( "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atorvastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (abortifacient) AnnotationAssertion( "A chemical substance that interrupts pregnancy after implantation.") AnnotationAssertion( "Wikipedia:Abortifacient") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "abortifacient agent") AnnotationAssertion(Annotation( "ChEBI") "abortifacient agents") AnnotationAssertion(Annotation( "ChEBI") "abortifacient drug") AnnotationAssertion(Annotation( "ChEBI") "abortifacient drugs") AnnotationAssertion(Annotation( "ChEBI") "abortifacients") AnnotationAssertion( "CHEBI:50691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "abortifacient") SubClassOf( ) # Class: (mifepristone) AnnotationAssertion( "0") AnnotationAssertion( "C29H35NO2") AnnotationAssertion( "InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1") AnnotationAssertion( "VKHAHZOOUSRJNA-GCNJZUOMSA-N") AnnotationAssertion( "429.59374") AnnotationAssertion( "429.26678") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C") AnnotationAssertion( "CHEBI:40057") AnnotationAssertion( "CHEBI:6934") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84371-65-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84371-65-3") AnnotationAssertion( "DrugBank:DB00834") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1805") AnnotationAssertion( "KEGG:C07652") AnnotationAssertion( "KEGG:D00585") AnnotationAssertion( "LINCS:LSM-2822") AnnotationAssertion( "PDBeChem:486") AnnotationAssertion( "Patent:EP57115") AnnotationAssertion( "Patent:US4386085") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta-[4-(dimethylamino)phenyl]-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mifepristone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mifegyne") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mifeprex") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RU-486") AnnotationAssertion(Annotation( "DrugBank") "RU486") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mifepristona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mifepristone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mifepristonum") AnnotationAssertion( "CHEBI:50692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mifepristone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (milrinone) AnnotationAssertion( "A member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C12H9N3O") AnnotationAssertion( "InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)") AnnotationAssertion( "PZRHRDRVRGEVNW-UHFFFAOYSA-N") AnnotationAssertion( "211.21948") AnnotationAssertion( "211.07456") AnnotationAssertion( "Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N") AnnotationAssertion( "CHEBI:44019") AnnotationAssertion( "CHEBI:6938") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3546821") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78415-72-2") AnnotationAssertion( "DrugBank:DB00235") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1809") AnnotationAssertion( "HMDB:HMDB0014380") AnnotationAssertion( "KEGG:C07224") AnnotationAssertion( "KEGG:D00417") AnnotationAssertion( "LINCS:LSM-3493") AnnotationAssertion( "PDBeChem:MIL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10634314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14624413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14638547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21905056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21971319") AnnotationAssertion( "Patent:BE886336") AnnotationAssertion( "Patent:US4313951") AnnotationAssertion( "Patent:US4413127") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3546821") AnnotationAssertion( "Wikipedia:Milrinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-6-oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Milrinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "milrinona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "milrinone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "milrinone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "milrinonum") AnnotationAssertion( "CHEBI:50693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "milrinone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (minocycline) AnnotationAssertion( "A tetracycline analogue having a dimethylamino group at position 7 and lacking the methyl and hydroxy groups at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27N3O7") AnnotationAssertion( "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1") AnnotationAssertion( "DYKFCLLONBREIL-KVUCHLLUSA-N") AnnotationAssertion( "457.47650") AnnotationAssertion( "457.18490") AnnotationAssertion( "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C") AnnotationAssertion( "CHEBI:44053") AnnotationAssertion( "CHEBI:6939") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3077644") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10118-90-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10118-90-8") AnnotationAssertion( "Chemspider:16735907") AnnotationAssertion( "DrugBank:DB01017") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1813") AnnotationAssertion( "HMDB:HMDB0015152") AnnotationAssertion( "KEGG:C07225") AnnotationAssertion( "KEGG:D05045") AnnotationAssertion( "KNApSAcK:C00018686") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK07000002") AnnotationAssertion( "PDBeChem:MIY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28709717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31630007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31719236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31733348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33568043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34232283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34636517") AnnotationAssertion( "Patent:US3226436") AnnotationAssertion( "Patent:WO2008104734") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3077644") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Minocycline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE") AnnotationAssertion(Annotation( "ChemIDplus") "7-Dimethylamino-6-demethyl-6-deoxytetracycline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "minociclina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "minociclinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "minocycline") AnnotationAssertion(Annotation( "ChEBI") "minomycin") AnnotationAssertion( "CHEBI:50694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "minocycline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monobactam) AnnotationAssertion( "Monocyclic, bacterially produced or semisynthetic beta-lactam antibiotic. It lacks the double ring construction of the traditional beta-lactam antibiotics and can be easily synthesized.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monobactams") AnnotationAssertion( "CHEBI:50695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monobactam") SubClassOf( ) # Class: (EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor) AnnotationAssertion( "An EC 2.4.1.* (hexosyltransferase) inhibitor that interferes with the action of peptidoglycan glycosyltransferase (EC 2.4.1.129).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.129 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.129 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PBP3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PG-II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PG-II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "[poly-N-acetyl-D-glucosaminyl-(1->4)-(N-acetyl-D-muramoylpentapeptide)]-diphosphoundecaprenol:[N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide]-diphosphoundecaprenol disaccharidetransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "[poly-N-acetyl-D-glucosaminyl-(1->4)-(N-acetyl-D-muramoylpentapeptide)]-diphosphoundecaprenol:[N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide]-diphosphoundecaprenol disaccharidetransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "bactoprenyldiphospho-N-acetylmuramoyl-(N-acetyl-D-glucosaminyl)-pentapeptide:peptidoglycan N-acetylmuramoyl-N-acetyl-D-glucosaminyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "bactoprenyldiphospho-N-acetylmuramoyl-(N-acetyl-D-glucosaminyl)-pentapeptide:peptidoglycan N-acetylmuramoyl-N-acetyl-D-glucosaminyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillin binding protein 1B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillin binding protein 1B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "penicillin binding protein 3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "penicillin binding protein 3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan glycosyltransferase (EC 2.4.1.129) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan glycosyltransferase (EC 2.4.1.129) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan glycosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan glycosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan transglycosylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidoglycan transglycosylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "undecaprenyldiphospho-(N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide):undecaprenyldiphospho-(N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide) disaccharidetransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "undecaprenyldiphospho-(N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide):undecaprenyldiphospho-(N-acetyl-D-glucosaminyl-(1->4)-N-acetyl-D-muramoylpentapeptide) disaccharidetransferase inhibitors") AnnotationAssertion( "CHEBI:50696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.1.129 (peptidoglycan glycosyltransferase) inhibitor") SubClassOf( ) # Class: (pyrimidine N-oxide) AnnotationAssertion(Annotation( "ChEBI") "pyrimidine N-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine N-oxides") AnnotationAssertion( "CHEBI:50698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine N-oxide") SubClassOf( ) SubClassOf( ) # Class: (oligosaccharide) AnnotationAssertion( "A compound in which monosaccharide units are joined by glycosidic linkages. The term is commonly used to refer to a defined structure as opposed to a polymer of unspecified length or a homologous mixture. When the linkages are of other types the compounds are regarded as oligosaccharide analogues.") AnnotationAssertion( "CHEBI:25679") AnnotationAssertion( "CHEBI:35319") AnnotationAssertion( "CHEBI:7758") AnnotationAssertion( "KEGG:C00930") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oligosaccharide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "oligosaccharides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-glycosylglycoside") AnnotationAssertion(Annotation( "ChEBI") "O-glycosylglycosides") AnnotationAssertion(Annotation( "ChEBI") "oligosacarido") AnnotationAssertion(Annotation( "IUPAC") "oligosacaridos") AnnotationAssertion( "CHEBI:50699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oligosaccharide") SubClassOf( ) SubClassOf( ) # Class: (mitoxantrone) AnnotationAssertion( "A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N4O6") AnnotationAssertion( "InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2") AnnotationAssertion( "KKZJGLLVHKMTCM-UHFFFAOYSA-N") AnnotationAssertion( "444.48108") AnnotationAssertion( "444.20088") AnnotationAssertion( "OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12") AnnotationAssertion( "CHEBI:43919") AnnotationAssertion( "CHEBI:6955") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2795126") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65271-80-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65271-80-9") AnnotationAssertion( "DrugBank:DB01204") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1821") AnnotationAssertion( "KEGG:C11195") AnnotationAssertion( "KEGG:D08224") AnnotationAssertion( "LINCS:LSM-2481") AnnotationAssertion( "PDBeChem:MIX") AnnotationAssertion( "Patent:DE2835661") AnnotationAssertion( "Patent:US4197249") AnnotationAssertion( "Wikipedia:Mitoxantrone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mitoxantrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mitoxantrona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mitoxantrone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mitoxantronum") AnnotationAssertion( "CHEBI:50729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mitoxantrone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (montelukast) AnnotationAssertion( "0") AnnotationAssertion( "C35H36ClNO3S") AnnotationAssertion( "InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1") AnnotationAssertion( "UCHDWCPVSPXUMX-TZIWLTJVSA-N") AnnotationAssertion( "586.18398") AnnotationAssertion( "585.21044") AnnotationAssertion( "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC(O)=O)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1") AnnotationAssertion( "CHEBI:49756") AnnotationAssertion( "CHEBI:6992") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7896575") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:158966-92-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:158966-92-8") AnnotationAssertion( "DrugBank:DB00471") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1836") AnnotationAssertion( "KEGG:C07482") AnnotationAssertion( "KEGG:D08229") AnnotationAssertion( "PDBeChem:MTK") AnnotationAssertion( "Patent:EP1886997") AnnotationAssertion( "Wikipedia:Montelukast") AnnotationAssertion(Annotation( "PDBeChem") "MONTELUKAST") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Montelukast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{1-[({(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl}sulfanyl)methyl]cyclopropyl}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(E))-1-(((1-(3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid") AnnotationAssertion(Annotation( "Patent") "1-[[[(1 R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl] phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropaneacetic acid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "montelukast") AnnotationAssertion( "CHEBI:50730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "montelukast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nutraceutical) AnnotationAssertion( "A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dietary Supplement") AnnotationAssertion(Annotation( "ChEBI") "Food Supplementation") AnnotationAssertion(Annotation( "ChEBI") "Nutritional supplement") AnnotationAssertion( "CHEBI:50733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nutraceutical") SubClassOf( ) # Class: (estrogen receptor modulator) AnnotationAssertion( "A substance that possess antiestrogenic actions but can also produce estrogenic effects as well. It acts as complete or partial agonist or as antagonist. It can be either steroidal or nonsteroidal in structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrogen receptor modulator") SubClassOf( ) # Class: (taurine zwitterion) AnnotationAssertion( "The zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group. It is the major species existing at physiological pH.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7NO3S") AnnotationAssertion( "InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)") AnnotationAssertion( "XOAAWQZATWQOTB-UHFFFAOYSA-N") AnnotationAssertion( "125.14700") AnnotationAssertion( "125.01466") AnnotationAssertion( "[NH3+]CCS([O-])(=O)=O") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17765547") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumylethane-1-sulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammonioethanesulfonate") AnnotationAssertion(Annotation( "UniProt") "taurine") AnnotationAssertion( "CHEBI:507393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "taurine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyproterone) AnnotationAssertion( "0") AnnotationAssertion( "C22H27ClO3") AnnotationAssertion( "InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1") AnnotationAssertion( "DUSHUSLJJMDGTE-ZJPMUUANSA-N") AnnotationAssertion( "374.90068") AnnotationAssertion( "374.16487") AnnotationAssertion( "[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@]12[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4208522") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2098-66-0") AnnotationAssertion( "DrugBank:DB04839") AnnotationAssertion( "Patent:DE1189991") AnnotationAssertion( "Patent:US3234093") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-17-hydroxy-1beta,2beta-dihydro-3'H-cyclopropa[1,2]pregna-4,6-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron") AnnotationAssertion(Annotation( "ChemIDplus") "Ciproterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciproterona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyproterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyproteronum") AnnotationAssertion( "CHEBI:50742") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyproterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (progestogen) AnnotationAssertion( "A compound that interacts with progesterone receptors in target tissues to bring about effects similar to those of progesterone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gestagen") AnnotationAssertion(Annotation( "ChEBI") "gestagens") AnnotationAssertion(Annotation( "ChEBI") "progestagen") AnnotationAssertion(Annotation( "ChEBI") "progestagens") AnnotationAssertion(Annotation( "ChEBI") "progestogens") AnnotationAssertion( "CHEBI:50745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "progestogen") SubClassOf( ) # Class: (thiochromane) AnnotationAssertion( "Any organic heterobicyclic compound consisting of a benzene ring fused to a thiopyran.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiochromanes") AnnotationAssertion( "CHEBI:50747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiochromane") SubClassOf( ) SubClassOf( ) # Class: (antipsoriatic) AnnotationAssertion( "A drug used to treat psoriasis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antipsoriatic agent") AnnotationAssertion(Annotation( "ChEBI") "antipsoriatic drug") AnnotationAssertion( "CHEBI:50748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antipsoriatic") SubClassOf( ) # Class: (calcipotriol) AnnotationAssertion( "A seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients.") AnnotationAssertion( "0") AnnotationAssertion( "C27H40O3") AnnotationAssertion( "InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1") AnnotationAssertion( "LWQQLNNNIPYSNX-UROSTWAQSA-N") AnnotationAssertion( "412.606") AnnotationAssertion( "412.29775") AnnotationAssertion( "[C@@H]1(C[C@@H](C/C(/C1=C)=C/C=C\\2/[C@]3([C@](CCC2)([C@](CC3)([C@@H](/C=C/[C@@H](O)C4CC4)C)[H])C)[H])O)O") AnnotationAssertion( "CHEBI:31335") AnnotationAssertion( "CHEBI:43947") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112965-21-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:112965-21-6") AnnotationAssertion( "DrugBank:DB02300") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:465") AnnotationAssertion( "HMDB:HMDB0015567") AnnotationAssertion( "KEGG:D01125") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST03020106") AnnotationAssertion( "PDBeChem:MC9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23441902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23621170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24090798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24286371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24419155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24533503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24592364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24593129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24670691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24788893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24907534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25027750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25355140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25484388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25561873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25574190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25592908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25904071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26081515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26224733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7994616") AnnotationAssertion( "Patent:US4866048") AnnotationAssertion( "Patent:WO8700834") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5309193") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol") AnnotationAssertion(Annotation( "PDBeChem") "CALCIPOTRIOL") AnnotationAssertion(Annotation( "KEGG_DRUG") "Calcipotriol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Calcipotriene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Daivonex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dovonex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "calcipotriol") AnnotationAssertion( "CHEBI:50749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcipotriol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor) AnnotationAssertion( "A topoisomerase inhibitor that inhibits DNA topoisomerase (ATP-hydrolysing), EC 5.99.1.3 (also known as topoisomerase II and as DNA gyrase), which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands.") AnnotationAssertion( "CHEBI:132229") AnnotationAssertion( "CHEBI:50234") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA gyrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA gyrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase (ATP-hydrolysing) (EC 5.99.1.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase (ATP-hydrolysing) (EC 5.99.1.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase (ATP-hydrolysing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase (ATP-hydrolysing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA topoisomerase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.3 (DNA topoisomerase (ATP-hydrolysing)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.3 (DNA topoisomerase (ATP-hydrolysing)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of type II topoisomerase") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of type II topoisomerase") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase-II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase-II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type II DNA topoisomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type II DNA topoisomerase inhibitors") AnnotationAssertion( "CHEBI:50750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor") SubClassOf( ) # Class: (anti-estrogen) AnnotationAssertion( "A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.") AnnotationAssertion( "Wikipedia:Antiestrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-estrogenic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-estrogenic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-oestrogen") AnnotationAssertion(Annotation( "ChEBI") "anti-oestrogenic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-oestrogenic drug") AnnotationAssertion(Annotation( "ChEBI") "antiestrogen") AnnotationAssertion(Annotation( "ChEBI") "antiestrogenic agent") AnnotationAssertion(Annotation( "ChEBI") "antiestrogenic drug") AnnotationAssertion(Annotation( "ChEBI") "antioestrogen") AnnotationAssertion(Annotation( "ChEBI") "antioestrogenic agent") AnnotationAssertion(Annotation( "ChEBI") "antioestrogenic drug") AnnotationAssertion( "CHEBI:50751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-estrogen") SubClassOf( ) # Class: (isoflavonoid) AnnotationAssertion( "Any 1-benzopyran with an aryl substituent at position 3. The term was originally restricted to natural products, but is now also used to describe semi-synthetic and fully synthetic compounds.") AnnotationAssertion( "MetaCyc:Isoflavonoids") AnnotationAssertion( "Wikipedia:Isoflavonoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-aryl-1-benzopyran") AnnotationAssertion(Annotation( "ChEBI") "3-aryl-1-benzopyrans") AnnotationAssertion(Annotation( "ChEBI") "isoflavonoids") AnnotationAssertion( "CHEBI:50753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoflavonoid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (etonogestrel) AnnotationAssertion( "0") AnnotationAssertion( "C22H28O2") AnnotationAssertion( "InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1") AnnotationAssertion( "GCKFUYQCUCGESZ-BPIQYHPVSA-N") AnnotationAssertion( "324.45652") AnnotationAssertion( "324.20893") AnnotationAssertion( "[H][C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C#C)[C@@]3(CC)CC(=C)[C@]21[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4237530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54048-10-1") AnnotationAssertion( "DrugBank:DB00294") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1110") AnnotationAssertion( "KEGG:D04104") AnnotationAssertion( "Patent:EP51762") AnnotationAssertion( "Patent:US4371529") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Ketodesogestrel") AnnotationAssertion(Annotation( "ChemIDplus") "3-Oxodesogestrel") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Implanon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "etonogestrel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "etonogestrel") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "etonogestrelum") AnnotationAssertion( "CHEBI:50777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etonogestrel") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (appetite enhancer) AnnotationAssertion( "A drug which increases appetite.") AnnotationAssertion( "Wikipedia:Appetite_stimulants") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "appetite enhancing drug") AnnotationAssertion(Annotation( "ChEBI") "appetite stimulant") AnnotationAssertion(Annotation( "ChEBI") "orexigenic") AnnotationAssertion( "CHEBI:50779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "appetite enhancer") SubClassOf( ) # Class: (appetite regulator) AnnotationAssertion( "An agent which regulates the physiologic mechanisms that control the appetite and food intake.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "appetite regulators") AnnotationAssertion( "CHEBI:50780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "appetite regulator") SubClassOf( ) # Class: (EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor) AnnotationAssertion( "An EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of of 3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+)), EC 1.3.1.22, the enzyme which converts testosterone (CHEBI:17347) into the more potent androgen 5alpha-dihydrotestosterone.") AnnotationAssertion( "Wikipedia:5-alpha-reductase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+)) (EC 1.3.1.22) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+)) (EC 1.3.1.22) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid 4-dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid:NADP+ Delta(4)-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-5alpha-steroid:NADP+ Delta(4)-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3-oxosteroid 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxosteroid Delta4-dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-ene-3-oxosteroid 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-ene-5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5alpha-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5alpha-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5alpha-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Delta(4)-3-ketosteroid 5alpha-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Delta(4)-3-ketosteroid 5alpha-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.22 (3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.22 (3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.22 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.22 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholest-4-en-3-one 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholestenone 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholestenone 5alpha-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide adenine dinucleotide phosphate:Delta(4)-3-ketosteroid 5alpha-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reduced nicotinamide adenine dinucleotide phosphate:Delta(4)-3-ketosteroid 5alpha-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 5alpha-hydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 5alpha-hydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 5alpha-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "testosterone 5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "testosterone 5alpha-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "testosterone Delta(4)-5alpha-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "testosterone Delta(4)-5alpha-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "testosterone Delta(4)-hydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "testosterone Delta(4)-hydrogenase inhibitors") AnnotationAssertion( "CHEBI:50781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor") SubClassOf( ) # Class: (pivalate ester) AnnotationAssertion( "A carboxylic ester of pivalic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9O2R") AnnotationAssertion( "101.124") AnnotationAssertion( "101.06025") AnnotationAssertion( "C(C(C)(C)C)(=O)O*") AnnotationAssertion(Annotation( "ChEBI") "pivalate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylpropanoate ester") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylpropanoate esters") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylpropionate ester") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylpropionate esters") AnnotationAssertion(Annotation( "ChEBI") "pivalate esters") AnnotationAssertion(Annotation( "ChEBI") "trimethylacetate ester") AnnotationAssertion(Annotation( "ChEBI") "trimethylacetate esters") AnnotationAssertion( "CHEBI:50784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivalate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethynodiol) AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1") AnnotationAssertion( "JYILPERKVHXLNF-QMNUTNMBSA-N") AnnotationAssertion( "300.43512") AnnotationAssertion( "300.20893") AnnotationAssertion( "[H][C@]12CC[C@H](O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(O)C#C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1997765") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1231-93-2") AnnotationAssertion( "KEGG:D07939") AnnotationAssertion( "Patent:US2843609") AnnotationAssertion( "Patent:US3176013") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynylestr-4-ene-3beta,17beta-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3beta,17alpha)-19-Norpregn-4-en-20-yne-3,17-diol") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol") AnnotationAssertion(Annotation( "ChemIDplus") "Aethynodiolum") AnnotationAssertion(Annotation( "ChemIDplus") "Ethinodiol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etinodiol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "etynodiol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etynodiol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etynodiolum") AnnotationAssertion( "CHEBI:50785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethynodiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anabolic androgenic steroid) AnnotationAssertion( "A steroid hormone related to the hormone testosterone. It increases protein synthesis within cells, which results in the buildup of cellular tissue (anabolism), especially in muscles. It also has androgenic and virilizing properties.") AnnotationAssertion( "Wikipedia:Anabolic_steroid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anabolic androgenic steroids") AnnotationAssertion(Annotation( "ChEBI") "anabolic steriod") AnnotationAssertion(Annotation( "ChEBI") "anabolic steriods") AnnotationAssertion(Annotation( "ChEBI") "anabolic-androgenic steroid") AnnotationAssertion(Annotation( "ChEBI") "anabolic-androgenic steroids") AnnotationAssertion( "CHEBI:50786") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anabolic androgenic steroid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor which interferes with the action of 3beta-hydroxysteroid dehydrogenase (EC 1.1.1.210), a group of steroidogenic enzymes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3beta (or 20alpha)-hydroxysteroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3beta (or 20alpha)-hydroxysteroid dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid dehydrogenase (EC 1.1.1.210) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid dehydrogenase (EC 1.1.1.210) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid:NADP(+) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3beta(or 20alpha)-hydroxysteroid:NADP(+) oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3beta,20alpha-hydroxysteroid oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3beta,20alpha-hydroxysteroid oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3beta-HSD") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxysteroid dehydrogenase") AnnotationAssertion(Annotation( "ChEBI") "3beta-hydroxysteroid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.210 (3beta(or 20alpha)-hydroxysteroid dehydrogenase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.210 (3beta(or 20alpha)-hydroxysteroid dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.210 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.210 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, 3beta,20alpha-hydroxy steroid inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dehydrogenase, 3beta,20alpha-hydroxy steroid inhibitors") AnnotationAssertion(Annotation( "ChEBI") "progesterone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "progesterone reductase inhibitors") AnnotationAssertion( "CHEBI:50788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor") SubClassOf( ) # Class: (EC 1.14.14.14 (aromatase) inhibitor) AnnotationAssertion( "An EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor which interferes with the action of aromatase (EC 1.14.14.14) and so reduces production of estrogenic steroid hormones.") AnnotationAssertion( "Wikipedia:Aromatase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.14 (aromatase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.14 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.14 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aromatase (EC 1.14.14.14) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aromatase (EC 1.14.14.14) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aromatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aromatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "estrogen synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "estrogen synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "estrogen synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "estrogen synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oestrogen synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oestrogen synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oestrogen synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oestrogen synthetase inhibitors") AnnotationAssertion( "CHEBI:50790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.14.14 (aromatase) inhibitor") SubClassOf( ) # Class: (estrogen receptor antagonist) AnnotationAssertion( "An antagonist at the estrogen receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "estrogen receptor antagonists") AnnotationAssertion( "CHEBI:50792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrogen receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (norgestimate) AnnotationAssertion( "0") AnnotationAssertion( "C23H31NO3") AnnotationAssertion( "InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1") AnnotationAssertion( "KIQQMECNKUGGKA-NMYWJIRASA-N") AnnotationAssertion( "369.49718") AnnotationAssertion( "369.23039") AnnotationAssertion( "[H][C@]12CCC(\\C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C)=N/O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35189-28-7") AnnotationAssertion( "DrugBank:DB00957") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1968") AnnotationAssertion( "KEGG:D05209") AnnotationAssertion( "Patent:DE2633210") AnnotationAssertion( "Patent:US4027019") AnnotationAssertion( "Wikipedia:Norgestimate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)") AnnotationAssertion(Annotation( "ChemIDplus") "(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime") AnnotationAssertion(Annotation( "ChemIDplus") "Dexnorgestrel acetime") AnnotationAssertion(Annotation( "ChemIDplus") "d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "norgestimate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norgestimato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norgestimatum") AnnotationAssertion( "CHEBI:50815") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norgestimate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron oxide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron oxide") SubClassOf( ) # Class: (iron oxide mineral) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron oxide minerals") AnnotationAssertion( "CHEBI:50817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron oxide mineral") SubClassOf( ) SubClassOf( ) # Class: (ferric oxide) AnnotationAssertion( "0") AnnotationAssertion( "Fe2O3") AnnotationAssertion( "InChI=1S/2Fe.3O") AnnotationAssertion( "JEIPFZHSYJVQDO-UHFFFAOYSA-N") AnnotationAssertion( "159.68820") AnnotationAssertion( "159.85462") AnnotationAssertion( "O=[Fe]O[Fe]=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1309-37-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1309-37-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1309-37-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4443") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:11092") AnnotationAssertion( "KEGG:C19424") AnnotationAssertion( "KEGG:D04168") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diiron trioxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(III) oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Eisen(III)-oxid") AnnotationAssertion(Annotation( "ChEBI") "Eisentrioxid") AnnotationAssertion(Annotation( "ChemIDplus") "iron trioxide") AnnotationAssertion( "CHEBI:50819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferric oxide") SubClassOf( ) # Class: (ferrous oxide) AnnotationAssertion( "0") AnnotationAssertion( "FeO") AnnotationAssertion( "InChI=1S/Fe.O") AnnotationAssertion( "UQSXHKLRYXJYBZ-UHFFFAOYSA-N") AnnotationAssertion( "71.84440") AnnotationAssertion( "71.92985") AnnotationAssertion( "O=[Fe]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1345-25-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1345-25-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:13590") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+) oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(II) oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Eisen(II)-oxid") AnnotationAssertion(Annotation( "ChemIDplus") "iron monooxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iron monoxide") AnnotationAssertion(Annotation( "ChemIDplus") "iron oxide") AnnotationAssertion( "CHEBI:50820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferrous oxide") SubClassOf( ) # Class: (ferrosoferric oxide) AnnotationAssertion( "0") AnnotationAssertion( "Fe3O4") AnnotationAssertion( "InChI=1S/3Fe.4O") AnnotationAssertion( "SZVJSHCCFOBDDC-UHFFFAOYSA-N") AnnotationAssertion( "231.53260") AnnotationAssertion( "231.78447") AnnotationAssertion( "O=[Fe]O[Fe]O[Fe]=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1317-61-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1317-61-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:14008") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(II) diiron(III) oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "triiron tetraoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Eisen(II,III)-oxid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ferric ferrous oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "ferro ferric oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "iron(II,III) oxide") AnnotationAssertion( "CHEBI:50821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferrosoferric oxide") SubClassOf( ) # Class: (antiparathyroid drug) AnnotationAssertion( "A drug used to treat hyperparathyroidism by reducing the excessive production of parathyroid hormones.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiparathyroid agent") AnnotationAssertion(Annotation( "ChEBI") "antiparathyroid agents") AnnotationAssertion(Annotation( "ChEBI") "antiparathyroid drugs") AnnotationAssertion( "CHEBI:50827") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiparathyroid drug") SubClassOf( ) # Class: (fluorinated steroid) AnnotationAssertion( "A steroid which is substituted with one or more fluorine atoms in any position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorinated steroids") AnnotationAssertion( "CHEBI:50830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorinated steroid") SubClassOf( ) SubClassOf( ) # Class: (estrogen antagonist) AnnotationAssertion( "A compound which inhibits or antagonises the biosynthesis or actions of estrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oestrogen antagonist") AnnotationAssertion( "CHEBI:50837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrogen antagonist") SubClassOf( ) # Class: (drospirenone) AnnotationAssertion( "0") AnnotationAssertion( "C24H30O3") AnnotationAssertion( "InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1") AnnotationAssertion( "METQSPRSQINEEU-HXCATZOESA-N") AnnotationAssertion( "366.49320") AnnotationAssertion( "366.21949") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]33CCC(=O)O3)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@]21C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4765500") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67392-87-4") AnnotationAssertion( "DrugBank:DB01395") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:968") AnnotationAssertion( "KEGG:D03917") AnnotationAssertion( "Patent:DE2652761") AnnotationAssertion( "Patent:US4129564") AnnotationAssertion( "Wikipedia:Drospirenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-oxo-6alpha,7alpha,15alpha,16alpha-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17alpha-pregn-4-ene-21,17-carbolactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dihydrospirorenone") AnnotationAssertion(Annotation( "ChemIDplus") "6beta,7beta;15beta,16beta-Dimethylene-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone") AnnotationAssertion(Annotation( "ChemIDplus") "Dehydrospirorenone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "drospirenona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "drospirenone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "drospirenonum") AnnotationAssertion( "CHEBI:50838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drospirenone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loxapine) AnnotationAssertion( "0") AnnotationAssertion( "C18H18ClN3O") AnnotationAssertion( "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3") AnnotationAssertion( "XJGVXQDUIWGIRW-UHFFFAOYSA-N") AnnotationAssertion( "327.80784") AnnotationAssertion( "327.11384") AnnotationAssertion( "CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12") AnnotationAssertion( "CHEBI:50839") AnnotationAssertion( "CHEBI:6548") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:626753") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1977-10-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1977-10-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1977-10-2") AnnotationAssertion( "DrugBank:DB00408") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1613") AnnotationAssertion( "KEGG:C07104") AnnotationAssertion( "KEGG:D02340") AnnotationAssertion( "LINCS:LSM-2881") AnnotationAssertion( "Patent:NL6406089") AnnotationAssertion( "Patent:US3412193") AnnotationAssertion( "Patent:US3546226") AnnotationAssertion( "Wikipedia:Loxapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Loxapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cloxazepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxapina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxapine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxapinum") AnnotationAssertion(Annotation( "ChemIDplus") "oxilapine") AnnotationAssertion( "CHEBI:50841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loxapine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antimineralocorticoid) AnnotationAssertion( "A compound which inhibits or antagonizes the biosynthesis or actions of mineralocorticoids, a class of steroid hormones characterised by their similarity to aldosterone and their influence on salt and water balance.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimineralocorticoid") SubClassOf( ) # Class: (aldosterone antagonist) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldosterone antagonist") SubClassOf( ) # Class: (doxycycline) AnnotationAssertion( "Tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O8") AnnotationAssertion( "InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1") AnnotationAssertion( "JBIWCJUYHHGXTC-AKNGSSGZSA-N") AnnotationAssertion( "444.43464") AnnotationAssertion( "444.15327") AnnotationAssertion( "[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O") AnnotationAssertion( "CHEBI:42135") AnnotationAssertion( "CHEBI:4713") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3041790") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:564-25-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:564-25-0") AnnotationAssertion( "Chemspider:10469369") AnnotationAssertion( "DrugBank:DB00254") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:961") AnnotationAssertion( "HMDB:HMDB0014399") AnnotationAssertion( "KEGG:C06973") AnnotationAssertion( "KEGG:D07876") AnnotationAssertion( "KNApSAcK:C00017127") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK07000001") AnnotationAssertion( "MetaCyc:CPD-19256") AnnotationAssertion( "PDBeChem:DXT") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8464303") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8466018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11477376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11850258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11891205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16651635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19630297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23698443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34128838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34228348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34318509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34338231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34355683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34551605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34577552") AnnotationAssertion( "Patent:US3019260") AnnotationAssertion( "Patent:US3200149") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3041790") AnnotationAssertion( "VSDB:1840") AnnotationAssertion( "Wikipedia:Doxycycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Doxycycline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE") AnnotationAssertion(Annotation( "ChemIDplus") "5-hydroxy-alpha-6-deoxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "6alpha-deoxy-5-oxytetracycline") AnnotationAssertion(Annotation( "ChEBI") "Doxycyclin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Jenacyclin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Supracyclin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vibramycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxiciclina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "doxycycline") AnnotationAssertion(Annotation( "ChemIDplus") "doxycycline (anhydrous)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "doxycyclinum") AnnotationAssertion( "CHEBI:50845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxycycline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (immunomodulator) AnnotationAssertion( "Biologically active substance whose activity affects or plays a role in the functioning of the immune system.") AnnotationAssertion( "Wikipedia:Immunotherapy") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Biomodulator") AnnotationAssertion(Annotation( "ChEBI") "Immune factor") AnnotationAssertion(Annotation( "ChEBI") "Immunologic factor") AnnotationAssertion(Annotation( "ChEBI") "Immunological factor") AnnotationAssertion(Annotation( "ChEBI") "immunomodulators") AnnotationAssertion( "CHEBI:50846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "immunomodulator") SubClassOf( ) SubClassOf( ) # Class: (immunological adjuvant) AnnotationAssertion( "A substance that augments, stimulates, activates, potentiates, or modulates the immune response at either the cellular or humoral level. A classical agent (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contains bacterial antigens. It could also be endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Its mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy is related to its antigen-specific immunoadjuvanticity.") AnnotationAssertion( "Wikipedia:Immunologic_adjuvant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Immunoactivator") AnnotationAssertion(Annotation( "ChEBI") "Immunoadjuvant") AnnotationAssertion(Annotation( "ChEBI") "Immunologic adjuvant") AnnotationAssertion(Annotation( "ChEBI") "Immunopotentiator") AnnotationAssertion(Annotation( "ChEBI") "Immunostimulant") AnnotationAssertion( "CHEBI:50847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "immunological adjuvant") SubClassOf( ) SubClassOf( ) # Class: (loteprednol) AnnotationAssertion( "0") AnnotationAssertion( "C21H27ClO5") AnnotationAssertion( "InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1") AnnotationAssertion( "YPZVAYHNBBHPTO-MXRBDKCISA-N") AnnotationAssertion( "394.88878") AnnotationAssertion( "394.15470") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)OCCl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129260-79-3") AnnotationAssertion( "DrugBank:DB00873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloromethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loteprednol") AnnotationAssertion( "CHEBI:50848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loteprednol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etabonate ester) AnnotationAssertion(Annotation( "ChEBI") "etabonate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "etabonate esters") AnnotationAssertion( "CHEBI:50850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etabonate ester") SubClassOf( ) # Class: (antiatherogenic agent) AnnotationAssertion( "A cardiovascular drug that prevents atherogenesis, the accumulation of lipid-containing plaques on the innermost layers of the arteries. Compare with antiatherosclerotic agent.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14592471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16366593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17990280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20222342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21074432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21172387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21649483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3288054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9796331") AnnotationAssertion(Annotation( "ChEBI") "antiatherogenic agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-atherogenic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-atherogenic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-atherogenic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-atherogenic drugs") AnnotationAssertion(Annotation( "ChEBI") "antiatherogenic agents") AnnotationAssertion(Annotation( "ChEBI") "antiatherogenic drug") AnnotationAssertion(Annotation( "ChEBI") "antiatherogenic drugs") AnnotationAssertion( "CHEBI:50855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiatherogenic agent") SubClassOf( ) # Class: (anti-allergic agent) AnnotationAssertion( "A drug used to treat allergic reactions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-allergic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-allergic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-allergic drugs") AnnotationAssertion( "CHEBI:50857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-allergic agent") SubClassOf( ) # Class: (corticosteroid) AnnotationAssertion( "A natural or synthetic analogue of the hormones secreted by the adrenal gland.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "corticoides") AnnotationAssertion(Annotation( "ChEBI") "corticosteroides") AnnotationAssertion(Annotation( "ChEBI") "corticosteroids") AnnotationAssertion( "CHEBI:50858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "corticosteroid") SubClassOf( ) # Class: (bexarotene) AnnotationAssertion( "0") AnnotationAssertion( "C24H28O2") AnnotationAssertion( "InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)") AnnotationAssertion( "NAVMQTYZDKMPEU-UHFFFAOYSA-N") AnnotationAssertion( "348.47792") AnnotationAssertion( "348.20893") AnnotationAssertion( "Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:153559-49-0") AnnotationAssertion( "DrugBank:DB00307") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:361") AnnotationAssertion( "KEGG:D03106") AnnotationAssertion( "Patent:US5466861") AnnotationAssertion( "Patent:WO9321146") AnnotationAssertion( "Wikipedia:Bexarotene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "bexarotene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "bexaroteno") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "bexarotenum") AnnotationAssertion(Annotation( "ChemIDplus") "p-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl)benzoic acid") AnnotationAssertion( "CHEBI:50859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bexarotene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic molecular entity) AnnotationAssertion( "Any molecular entity that contains carbon.") AnnotationAssertion( "CHEBI:25700") AnnotationAssertion( "CHEBI:33244") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic compounds") AnnotationAssertion(Annotation( "ChEBI") "organic entity") AnnotationAssertion(Annotation( "ChEBI") "organic molecular entities") AnnotationAssertion( "CHEBI:50860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (treprostinil) AnnotationAssertion( "0") AnnotationAssertion( "C23H34O5") AnnotationAssertion( "InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1") AnnotationAssertion( "PAJMKGZZBBTTOY-ZFORQUDYSA-N") AnnotationAssertion( "390.51306") AnnotationAssertion( "390.24062") AnnotationAssertion( "[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc1cccc(OCC(O)=O)c1C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81846-19-7") AnnotationAssertion( "DrugBank:DB00374") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2720") AnnotationAssertion( "KEGG:D06213") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "treprostinil") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "treprostinilo") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "treprostinilum") AnnotationAssertion( "CHEBI:50861") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "treprostinil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (insulin-sensitizing drug) AnnotationAssertion( "An agent which overcomes insulin resistance by activation of the peroxisome proliferator activated receptor gamma (PPAR-gamma).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPAR-gamma agonist") AnnotationAssertion(Annotation( "ChEBI") "PPAR-gamma agonists") AnnotationAssertion(Annotation( "ChEBI") "PPARgamma agonist") AnnotationAssertion(Annotation( "ChEBI") "PPARgamma agonists") AnnotationAssertion(Annotation( "ChEBI") "glitazonas") AnnotationAssertion(Annotation( "ChEBI") "glitazone drug") AnnotationAssertion(Annotation( "ChEBI") "glitazones") AnnotationAssertion(Annotation( "ChEBI") "insulin sensitisers") AnnotationAssertion(Annotation( "ChEBI") "insulin sensitizers") AnnotationAssertion(Annotation( "ChEBI") "insulin-sensitising drug") AnnotationAssertion(Annotation( "ChEBI") "insulin-sensitizing agent") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor gamma agonist") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor gamma agonists") AnnotationAssertion(Annotation( "ChEBI") "proliferator activated receptor gamma agonist") AnnotationAssertion(Annotation( "ChEBI") "proliferator activated receptor gamma agonists") AnnotationAssertion(Annotation( "ChEBI") "thiazolidinediones") AnnotationAssertion(Annotation( "ChEBI") "tiazolidinedionas") AnnotationAssertion( "CHEBI:50864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insulin-sensitizing drug") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ciprofibrate) AnnotationAssertion( "0") AnnotationAssertion( "C13H14Cl2O3") AnnotationAssertion( "InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)") AnnotationAssertion( "KPSRODZRAIWAKH-UHFFFAOYSA-N") AnnotationAssertion( "289.15386") AnnotationAssertion( "288.03200") AnnotationAssertion( "CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1984981") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52214-84-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:658") AnnotationAssertion( "KEGG:D03521") AnnotationAssertion( "LINCS:LSM-1600") AnnotationAssertion( "Patent:DE2343606") AnnotationAssertion( "Patent:US3948973") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1984981") AnnotationAssertion( "Wikipedia:Ciprofibrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ciprofibrate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ciprofibrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofibrato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciprofibratum") AnnotationAssertion( "CHEBI:50867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ciprofibrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillamine) AnnotationAssertion( "An alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)") AnnotationAssertion( "VVNCNSJFMMFHPL-UHFFFAOYSA-N") AnnotationAssertion( "149.21238") AnnotationAssertion( "149.05105") AnnotationAssertion( "CC(C)(S)C(N)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1722376") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-66-4") AnnotationAssertion( "DrugBank:DB00859") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-methyl-3-sulfanylbutanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-sulfanylvaline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-penicillamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-amino-3-mercapto-3-methylbutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "3,3-dimethylcysteine") AnnotationAssertion(Annotation( "ChemIDplus") "D,L-penicillamine") AnnotationAssertion(Annotation( "ChemIDplus") "DL-3-mercaptovaline") AnnotationAssertion(Annotation( "ChemIDplus") "DL-beta-mercaptovaline") AnnotationAssertion(Annotation( "ChemIDplus") "beta-mercaptovaline") AnnotationAssertion( "CHEBI:50868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillamine") SubClassOf( ) SubClassOf( ) # Class: (flavoxate) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C24H25NO4") AnnotationAssertion( "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3") AnnotationAssertion( "SPIUTQOUKAMGCX-UHFFFAOYSA-N") AnnotationAssertion( "391.45960") AnnotationAssertion( "391.17836") AnnotationAssertion( "Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15301-69-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15301-69-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15301-69-6") AnnotationAssertion( "DrugBank:DB01148") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1175") AnnotationAssertion( "KEGG:C07809") AnnotationAssertion( "KEGG:D07961") AnnotationAssertion( "LINCS:LSM-3050") AnnotationAssertion( "Patent:US2921070") AnnotationAssertion( "Patent:US3350411") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1300115") AnnotationAssertion( "Wikipedia:Flavoxate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flavoxate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(1-piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "2-piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "2-piperidinoethyl 3-methylflavone-8-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "beta-piperidinoethyl 3-methylflavone-8-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flavoxate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flavoxato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flavoxatum") AnnotationAssertion( "CHEBI:5088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavoxate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitride) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrides") AnnotationAssertion( "CHEBI:50882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitride") SubClassOf( ) # Class: (boron nitride) AnnotationAssertion( "0") AnnotationAssertion( "BN") AnnotationAssertion( "InChI=1S/BN/c1-2") AnnotationAssertion( "PZNSFCLAULLKQX-UHFFFAOYSA-N") AnnotationAssertion( "24.81774") AnnotationAssertion( "25.01238") AnnotationAssertion( "B#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10043-11-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10043-11-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:216") AnnotationAssertion( "MolBase:1645") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "boron nitride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Bornitrid") AnnotationAssertion(Annotation( "ChemIDplus") "Elbor") AnnotationAssertion(Annotation( "MolBase") "[BN]") AnnotationAssertion(Annotation( "ChEBI") "nitrure de bore") AnnotationAssertion(Annotation( "ChEBI") "nitruro de boro") AnnotationAssertion( "CHEBI:50883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boron nitride") SubClassOf( ) # Class: (fludrocortisone) AnnotationAssertion( "0") AnnotationAssertion( "C21H29FO5") AnnotationAssertion( "InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1") AnnotationAssertion( "AAXVEMMRQDVLJB-BULBTXNYSA-N") AnnotationAssertion( "380.45036") AnnotationAssertion( "380.19990") AnnotationAssertion( "[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C") AnnotationAssertion( "CHEBI:46556") AnnotationAssertion( "CHEBI:5101") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3014278") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-31-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-31-1") AnnotationAssertion( "DrugBank:DB00687") AnnotationAssertion( "KEGG:C07004") AnnotationAssertion( "KEGG:D07967") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030103") AnnotationAssertion( "PDBeChem:ZK5") AnnotationAssertion( "Patent:GB792224") AnnotationAssertion( "Patent:US2852511") AnnotationAssertion( "Wikipedia:Fludrocortisone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fludrocortisone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "9ALPHA-FLUOROCORTISOL") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fludrocortisona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fludrocortisone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fludrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fludrocortisonum") AnnotationAssertion( "CHEBI:50885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fludrocortisone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azaarene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azaarenes") AnnotationAssertion( "CHEBI:50893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azaarene") SubClassOf( ) SubClassOf( ) # Class: (azabicycloalkene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azabicycloalkenes") AnnotationAssertion( "CHEBI:50896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azabicycloalkene") SubClassOf( ) # Class: (cefalotin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H15N2O6S2") AnnotationAssertion( "InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15-/m1/s1") AnnotationAssertion( "XIURVHNZVLADCM-IUODEOHRSA-M") AnnotationAssertion( "395.43218") AnnotationAssertion( "395.03770") AnnotationAssertion( "[H][C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C([O-])=O)=C(COC(C)=O)CS[C@]12[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4165215") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefalotin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexonorgestrel) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m1/s1") AnnotationAssertion( "WWYNJERNGUHSAO-XHCJJCCMSA-N") AnnotationAssertion( "312.44582") AnnotationAssertion( "312.20893") AnnotationAssertion( "[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:797-64-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8alpha,9beta,10alpha,13alpha,14beta)-17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Norgestrel") AnnotationAssertion(Annotation( "ChemIDplus") "L-Norgestrel") AnnotationAssertion( "CHEBI:50900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexonorgestrel") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (genotoxin) AnnotationAssertion( "A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells.") AnnotationAssertion( "Wikipedia:Genotoxicity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "genotoxic agent") AnnotationAssertion(Annotation( "ChEBI") "genotoxic agents") AnnotationAssertion(Annotation( "ChEBI") "genotoxins") AnnotationAssertion( "CHEBI:50902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "genotoxin") SubClassOf( ) # Class: (carcinogenic agent) AnnotationAssertion( "A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente carcinogeno") AnnotationAssertion(Annotation( "ChEBI") "cancerigene") AnnotationAssertion(Annotation( "ChEBI") "cancerogene") AnnotationAssertion(Annotation( "ChEBI") "carcinogen") AnnotationAssertion(Annotation( "ChEBI") "carcinogene") AnnotationAssertion(Annotation( "ChEBI") "carcinogenic agents") AnnotationAssertion(Annotation( "ChEBI") "carcinogeno") AnnotationAssertion(Annotation( "ChEBI") "carcinogens") AnnotationAssertion( "CHEBI:50903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carcinogenic agent") SubClassOf( ) # Class: (allergen) AnnotationAssertion( "A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.") AnnotationAssertion( "Wikipedia:Allergen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alergeno") AnnotationAssertion(Annotation( "ChEBI") "allergene") AnnotationAssertion(Annotation( "ChEBI") "allergenic agent") AnnotationAssertion( "CHEBI:50904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allergen") SubClassOf( ) # Class: (teratogenic agent) AnnotationAssertion( "A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agent teratogene") AnnotationAssertion(Annotation( "ChEBI") "teratogen") AnnotationAssertion(Annotation( "ChEBI") "teratogeno") AnnotationAssertion( "CHEBI:50905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teratogenic agent") SubClassOf( ) # Class: (role) AnnotationAssertion( "A role is particular behaviour which a material entity may exhibit.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "role") # Class: (hepatotoxic agent) AnnotationAssertion( "A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente hepatotoxico") AnnotationAssertion(Annotation( "ChEBI") "hepatotoxic agents") AnnotationAssertion(Annotation( "ChEBI") "hepatotoxicant") AnnotationAssertion(Annotation( "ChEBI") "hepatotoxicants") AnnotationAssertion(Annotation( "ChEBI") "hepatotoxin") AnnotationAssertion(Annotation( "ChEBI") "hepatotoxins") AnnotationAssertion(Annotation( "ChEBI") "hepatoxic agent") AnnotationAssertion(Annotation( "ChEBI") "hepatoxicant") AnnotationAssertion( "CHEBI:50908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hepatotoxic agent") SubClassOf( ) # Class: (nephrotoxic agent) AnnotationAssertion( "A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente nefrotoxico") AnnotationAssertion(Annotation( "ChEBI") "nephrotoxicant") AnnotationAssertion( "CHEBI:50909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nephrotoxic agent") SubClassOf( ) # Class: (neurotoxin) AnnotationAssertion( "A poison that interferes with the functions of the nervous system.") AnnotationAssertion( "CHEBI:50911") AnnotationAssertion( "Wikipedia:Neurotoxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agente neurotoxico") AnnotationAssertion(Annotation( "ChEBI") "nerve poison") AnnotationAssertion(Annotation( "ChEBI") "nerve poisons") AnnotationAssertion(Annotation( "ChEBI") "neurotoxic agent") AnnotationAssertion(Annotation( "ChEBI") "neurotoxic agents") AnnotationAssertion(Annotation( "ChEBI") "neurotoxicant") AnnotationAssertion(Annotation( "ChEBI") "neurotoxins") AnnotationAssertion( "CHEBI:50910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurotoxin") SubClassOf( ) SubClassOf( ) # Class: (fixative) AnnotationAssertion( "Any compound used for the purpose of preserving biological tissues from decay in such a way as to allow for the preparation of thin, stained sections for subsequent histological study.") AnnotationAssertion( "Wikipedia:Fixation_(histology)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fixating agent") AnnotationAssertion(Annotation( "ChEBI") "fixating agents") AnnotationAssertion(Annotation( "ChEBI") "fixation agent") AnnotationAssertion( "CHEBI:50913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fixative") SubClassOf( ) # Class: (EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor) AnnotationAssertion( "An inhibitor of phosphatidylinositol 3-kinase, EC 2.7.1.137, a family of related enzymes capable of phosphorylating the 3 position hydroxy group of the inositol ring of a phosphatidylinositol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-phosphatidylinositol 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1-phosphatidylinositol 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:1-phosphatidyl-1D-myo-inositol 3-phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:1-phosphatidyl-1D-myo-inositol 3-phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.137 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.137 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PI(3)K inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PI(3)K inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PI-3 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PI-3 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PI3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PI3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PI3K inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PI3K inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PtdIns-3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PtdIns-3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Vps34p inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Vps34p inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 3-kinase (EC 2.7.1.137) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 3-kinase (EC 2.7.1.137) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol-3-OH kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylinositol-3-OH kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoinositide 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoinositide 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type I phosphatidylinositol kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type I phosphatidylinositol kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type III phosphoinositide 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type III phosphoinositide 3-kinase inhibitors") AnnotationAssertion( "CHEBI:50914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (lipid kinase inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of lipid kinases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lipid kinase inhibitors") AnnotationAssertion( "CHEBI:50916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipid kinase inhibitor") SubClassOf( ) # Class: (oxa-steroid) AnnotationAssertion( "A steroid where in the carbon skeleton a carbon atom is replaced by oxygen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxa-steroids") AnnotationAssertion(Annotation( "ChEBI") "oxasteroid") AnnotationAssertion(Annotation( "ChEBI") "oxasteroids") AnnotationAssertion( "CHEBI:50917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxa-steroid") SubClassOf( ) # Class: (antiemetic) AnnotationAssertion( "A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors.") AnnotationAssertion( "Wikipedia:Antiemetic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-emetic") AnnotationAssertion(Annotation( "ChEBI") "anti-emetics") AnnotationAssertion(Annotation( "ChEBI") "antiemetico") AnnotationAssertion(Annotation( "ChEBI") "antiemetics") AnnotationAssertion( "CHEBI:50919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiemetic") SubClassOf( ) # Class: (eletriptan) AnnotationAssertion( "An N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O2S") AnnotationAssertion( "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1") AnnotationAssertion( "PWVXXGRKLHYWKM-LJQANCHMSA-N") AnnotationAssertion( "382.520") AnnotationAssertion( "382.17150") AnnotationAssertion( "C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143322-58-1") AnnotationAssertion( "DrugBank:DB00216") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:995") AnnotationAssertion( "KEGG:D07887") AnnotationAssertion( "Patent:US5545644") AnnotationAssertion( "Patent:US6110940") AnnotationAssertion( "Patent:WO9206973") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8441596") AnnotationAssertion( "Wikipedia:Eletriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-5-[2-(phenylsulfonyl)ethyl]-1H-indole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "eletriptan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eletriptan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "eletriptanum") AnnotationAssertion( "CHEBI:50922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eletriptan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sorafenib) AnnotationAssertion( "A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C21H16ClF3N4O3") AnnotationAssertion( "InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)") AnnotationAssertion( "MLDQJTXFUGDVEO-UHFFFAOYSA-N") AnnotationAssertion( "464.826") AnnotationAssertion( "464.08630") AnnotationAssertion( "C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl") AnnotationAssertion( "CHEBI:47228") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:284461-73-0") AnnotationAssertion( "DrugBank:DB00398") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2459") AnnotationAssertion( "KEGG:D08524") AnnotationAssertion( "LINCS:LSM-1008") AnnotationAssertion( "PDBeChem:BAX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18520294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19568496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19633425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19821497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36029544") AnnotationAssertion( "Wikipedia:Sorafenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sorafenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sorafenibum") AnnotationAssertion( "CHEBI:50924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sorafenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.") AnnotationAssertion( "CHEBI:75764") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "A-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "A-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AP50 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AP50 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP-protein transphosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP-protein transphosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (non-specific) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (non-specific) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BR serine/threonine-protein kinase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BR serine/threonine-protein kinase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CK-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CK-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CKI inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CKI inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CKII inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CKII inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HIPK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HIPK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Hpr kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Hpr kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "M phase-specific cdc2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "M phase-specific cdc2 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MKNK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MKNK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PAK-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PAK-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PAK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PAK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Prp4 protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Prp4 protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Raf kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Raf kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Raf-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Raf-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK32 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK32 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "T-antigen kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "T-antigen kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "WEE1Hu inhibitor") AnnotationAssertion(Annotation( "ChEBI") "WEE1Hu inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Wee 1-like kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Wee 1-like kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Wee-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Wee-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "betaIIPKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "betaIIPKC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cAMP-dependent protein kinase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cAMP-dependent protein kinase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cAMP-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cAMP-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cGMP-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cGMP-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium-dependent protein kinase C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium-dependent protein kinase C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium/phospholipid-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium/phospholipid-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein kinase (phosphorylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein kinase (phosphorylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein kinase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein kinase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein kinase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein kinase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein kinase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein kinase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "casein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "casein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP-dependent protein kinase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP-dependent protein kinase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic AMP-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic monophosphate-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic monophosphate-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic nucleotide-dependent protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic nucleotide-dependent protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dsk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dsk1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "epsilon PKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "epsilon PKC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycogen synthase a kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycogen synthase a kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycogen synthase kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycogen synthase kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkyl-protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydroxyalkyl-protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated S6 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated S6 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-specific serine/threonine protein kinase (EC 2.7.11.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-specific serine/threonine protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-specific serine/threonine protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p21 activated kinase-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p21 activated kinase-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p82 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p82 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphorylase b kinase kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphorylase b kinase kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein glutamyl kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein glutamyl kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase (phosphorylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase (phosphorylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase CK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase CK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein kinase p58 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein kinase p58 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein phosphokinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein phosphokinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein serine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein serine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein serine-threonine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein serine-threonine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-aspartyl kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-aspartyl kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-cysteine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-cysteine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-serine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-serine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-serine/threonine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribosomal S6 protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribosomal S6 protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribosomal protein S6 kinase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribosomal protein S6 kinase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine(threonine) protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine(threonine) protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine-specific protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine-specific protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine/threonine protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine/threonine protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "threonine-specific protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "threonine-specific protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "twitchin kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "twitchin kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type-2 casein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type-2 casein kinase inhibitors") AnnotationAssertion( "CHEBI:50925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor") SubClassOf( ) # Class: (angiogenesis modulating agent) AnnotationAssertion( "An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angiogenesis modulating agent") SubClassOf( ) # Class: (thioxanthenes) AnnotationAssertion( "Thioxanthene and its substitution derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioxanthenes") SubClassOf( ) SubClassOf( ) # Class: (tetracyclic antidepressant) AnnotationAssertion( "An antidepressant whose molecular structure consists of four ring-like structures in a T-shape.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidepresivo tetraciclico") AnnotationAssertion(Annotation( "ChEBI") "antidepresivos tetraciclicos") AnnotationAssertion(Annotation( "ChEBI") "piperazinoazepine antidepressant") AnnotationAssertion(Annotation( "ChEBI") "tetracyclic antidepressants") AnnotationAssertion( "CHEBI:50940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracyclic antidepressant") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (serotonin uptake inhibitor) AnnotationAssertion( "A compound that specifically inhibits the reuptake of serotonin in the brain. This increases the serotonin concentration in the synaptic cleft which then activates serotonin receptors to a greater extent.") AnnotationAssertion( "Wikipedia:Selective_serotonin_reuptake_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SSRI") AnnotationAssertion(Annotation( "ChEBI") "serotonin reuptake inhibitor") AnnotationAssertion( "CHEBI:50949") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "serotonin uptake inhibitor") SubClassOf( ) # Class: (flucloxacillin) AnnotationAssertion( "A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17ClFN3O5S") AnnotationAssertion( "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1") AnnotationAssertion( "UIOFUWFRIANQPC-JKIFEVAISA-N") AnnotationAssertion( "453.87200") AnnotationAssertion( "453.05615") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4771988") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5250-39-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5250-39-5") AnnotationAssertion( "DrugBank:DB00301") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1183") AnnotationAssertion( "KEGG:C11748") AnnotationAssertion( "KEGG:D04196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15773973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23032409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23542420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5481218") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4771988") AnnotationAssertion( "Wikipedia:Flucloxacillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flucloxacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Floxacillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Floxapen") AnnotationAssertion(Annotation( "DrugBank") "flucloxacilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flucloxacillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "flucloxacilline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "flucloxacillinum") AnnotationAssertion( "CHEBI:5098") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flucloxacillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary aliphatic amine) AnnotationAssertion( "0") AnnotationAssertion( "CH3NR2") AnnotationAssertion( "29.04120") AnnotationAssertion( "29.02655") AnnotationAssertion( "[*]CN[*]") AnnotationAssertion(Annotation( "ChEBI") "secondary aliphatic amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secondary aliphatic amines") AnnotationAssertion( "CHEBI:50981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary aliphatic amine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiazolidinediones) AnnotationAssertion( "A thiadiazolidine in which the 1,3-thiazolidine ring is substituted by two oxo groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:50990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiazolidinediones") SubClassOf( ) # Class: (primary amino compound) AnnotationAssertion( "A compound formally derived from ammonia by replacing one hydrogen atom by an organyl group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "primary amino compounds") AnnotationAssertion( "CHEBI:50994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary amino compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary amino compound) AnnotationAssertion( "A compound formally derived from ammonia by replacing two hydrogen atoms by organyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secondary amino compounds") AnnotationAssertion( "CHEBI:50995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary amino compound") SubClassOf( ) # Class: (tertiary amino compound) AnnotationAssertion( "A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tertiary amino compounds") AnnotationAssertion( "CHEBI:50996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tertiary amino compound") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flucytosine) AnnotationAssertion( "An organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4FN3O") AnnotationAssertion( "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)") AnnotationAssertion( "XRECTZIEBJDKEO-UHFFFAOYSA-N") AnnotationAssertion( "129.09250") AnnotationAssertion( "129.03384") AnnotationAssertion( "Nc1nc(=O)[nH]cc1F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2022-85-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:2022-85-7") AnnotationAssertion( "DrugBank:DB01099") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1188") AnnotationAssertion( "HMDB:HMDB0015231") AnnotationAssertion( "KEGG:D00323") AnnotationAssertion( "LINCS:LSM-5878") AnnotationAssertion( "PDBeChem:1LD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11519290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14871609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18731030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23576540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25649231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26201447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:US2802005") AnnotationAssertion( "Patent:US2945038") AnnotationAssertion( "Patent:US3040026") AnnotationAssertion( "Wikipedia:Flucytosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-5-fluoropyrimidin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "5-FC") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluorocystosine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluorocytosine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Ancobon (TN)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ancotil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flucytosina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flucytosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flucytosinum") AnnotationAssertion( "CHEBI:5100") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flucytosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macrocycle) AnnotationAssertion( "A cyclic compound containing nine or more atoms as part of the cyclic system.") AnnotationAssertion( "Wikipedia:Macrocycle") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "macrocycle") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Makrocyclen") AnnotationAssertion(Annotation( "ChEBI") "Makrozyklen") AnnotationAssertion(Annotation( "ChEBI") "macrocycles") AnnotationAssertion(Annotation( "ChEBI") "makrocyclische Verbindungen") AnnotationAssertion(Annotation( "ChEBI") "makrozyklische Verbindungen") AnnotationAssertion( "CHEBI:51026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrocycle") SubClassOf( ) # Class: (nedocromil(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C19H15NO7") AnnotationAssertion( "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2") AnnotationAssertion( "RQTOOFIXOKYGAN-UHFFFAOYSA-L") AnnotationAssertion( "369.32494") AnnotationAssertion( "369.08595") AnnotationAssertion( "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4829839") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nedocromil(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flumazenil) AnnotationAssertion( "An organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14FN3O3") AnnotationAssertion( "InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3") AnnotationAssertion( "OFBIFZUFASYYRE-UHFFFAOYSA-N") AnnotationAssertion( "303.289") AnnotationAssertion( "303.10192") AnnotationAssertion( "C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4763661") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78755-81-4") AnnotationAssertion( "DrugBank:DB01205") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1195") AnnotationAssertion( "HMDB:HMDB0015336") AnnotationAssertion( "KEGG:C07825") AnnotationAssertion( "KEGG:D00697") AnnotationAssertion( "LINCS:LSM-4228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11881583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23126253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23431889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24563235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26324010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26469689") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4763661") AnnotationAssertion( "Wikipedia:Flumazenil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Anexate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lanexat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumazenil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumazenilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumazenilum") AnnotationAssertion( "CHEBI:5103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flumazenil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic calcium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic calcium salts") AnnotationAssertion( "CHEBI:51031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic calcium salt") SubClassOf( ) SubClassOf( ) # Class: (epinastine) AnnotationAssertion( "A benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine.") AnnotationAssertion( "0") AnnotationAssertion( "C16H15N3") AnnotationAssertion( "InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)") AnnotationAssertion( "WHWZLSFABNNENI-UHFFFAOYSA-N") AnnotationAssertion( "249.31040") AnnotationAssertion( "249.12660") AnnotationAssertion( "NC1=NCC2N1c1ccccc1Cc1ccccc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3593307") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80012-43-7") AnnotationAssertion( "DrugBank:DB00751") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1027") AnnotationAssertion( "KEGG:D07900") AnnotationAssertion( "Patent:GB2071095") AnnotationAssertion( "Patent:US4313931") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3593307") AnnotationAssertion( "Wikipedia:Epinastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-epinastine") AnnotationAssertion(Annotation( "ChemIDplus") "3-amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinastina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinastine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "epinastinum") AnnotationAssertion( "CHEBI:51032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epinastine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (minaprine) AnnotationAssertion( "0") AnnotationAssertion( "C17H22N4O") AnnotationAssertion( "InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)") AnnotationAssertion( "LDMWSLGGVTVJPG-UHFFFAOYSA-N") AnnotationAssertion( "298.38294") AnnotationAssertion( "298.17936") AnnotationAssertion( "Cc1cc(nnc1NCCN1CCOCC1)-c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1219740") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25905-77-5") AnnotationAssertion( "DrugBank:DB00805") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1812") AnnotationAssertion( "KEGG:D05039") AnnotationAssertion( "LINCS:LSM-2037") AnnotationAssertion( "Patent:DE2229215") AnnotationAssertion( "Patent:US4169158") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-Methyl-6-phenyl-3-pyridazinyl)-4-morpholineethanamine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "minaprina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "minaprine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "minaprinum") AnnotationAssertion( "CHEBI:51038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "minaprine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dopamine uptake inhibitor) AnnotationAssertion( "A dopaminergic agent that blocks the transport of dopamine into axon terminals or into storage vesicles within terminals. Most of the adrenergic uptake inhibitors also inhibit dopamine uptake.") AnnotationAssertion( "Wikipedia:Dopamine_uptake_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DARI") AnnotationAssertion(Annotation( "ChEBI") "DRI") AnnotationAssertion(Annotation( "ChEBI") "dopamine reuptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dopamine reuptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dopamine uptake inhibitors") AnnotationAssertion( "CHEBI:51039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopamine uptake inhibitor") SubClassOf( ) # Class: (acamprosate) AnnotationAssertion( "An organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO4S") AnnotationAssertion( "InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)") AnnotationAssertion( "AFCGFAGUEYAMAO-UHFFFAOYSA-N") AnnotationAssertion( "181.21118") AnnotationAssertion( "181.04088") AnnotationAssertion( "CC(=O)NCCCS(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77337-76-9") AnnotationAssertion( "DrugBank:DB00659") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:38") AnnotationAssertion( "KEGG:D07058") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9618349") AnnotationAssertion( "Wikipedia:Acamprosate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-acetamidopropane-1-sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "3-Acetamido-1-propanesulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetylhomotaurine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acamprosate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acamprosato") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "acamprosatum") AnnotationAssertion( "CHEBI:51041") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acamprosate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tegaserod) AnnotationAssertion( "0") AnnotationAssertion( "C16H23N5O") AnnotationAssertion( "InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+") AnnotationAssertion( "IKBKZGMPCYNSLU-RGVLZGJSSA-N") AnnotationAssertion( "301.38670") AnnotationAssertion( "301.19026") AnnotationAssertion( "CCCCCNC(=N)N\\N=C\\c1c[nH]c2ccc(OC)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:145158-71-0") AnnotationAssertion( "DrugBank:DB01079") AnnotationAssertion( "KEGG:D06056") AnnotationAssertion( "Patent:EP505322") AnnotationAssertion( "Patent:US5510353") AnnotationAssertion( "Wikipedia:Tegaserod") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(5-methoxy-2,3-dihydro-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(((5-Methoxyindol-3-yl)methylene)amino)-3-pentylguanidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tegaserod") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tegaserod") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tegaserodum") AnnotationAssertion( "CHEBI:51043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tegaserod") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flunisolide) AnnotationAssertion( "0") AnnotationAssertion( "C24H31FO6") AnnotationAssertion( "InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1") AnnotationAssertion( "XSFJVAJPIHIPKU-XWCQMRHXSA-N") AnnotationAssertion( "434.49770") AnnotationAssertion( "434.21047") AnnotationAssertion( "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3385-03-3") AnnotationAssertion( "DrugBank:DB00180") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1201") AnnotationAssertion( "KEGG:C07005") AnnotationAssertion( "Patent:GB933867") AnnotationAssertion( "Patent:US3124571") AnnotationAssertion( "Patent:US3126375") AnnotationAssertion( "Wikipedia:Flunisolide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-(isopropylidenedioxy)pregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flunisolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flunisolide anhydrous") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flunisolida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flunisolide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flunisolidum") AnnotationAssertion( "CHEBI:5106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flunisolide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hormone agonist) AnnotationAssertion( "A chemical substance which binds to specific hormone receptors activating the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hormone agonist") SubClassOf( ) SubClassOf( ) # Class: (hormone receptor modulator) AnnotationAssertion( "A drug that modulates the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hormone receptor modulators") AnnotationAssertion( "CHEBI:51061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hormone receptor modulator") SubClassOf( ) SubClassOf( ) # Class: (dopamine agonist) AnnotationAssertion( "A drug that binds to and activates dopamine receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Agonista dopaminergico") AnnotationAssertion(Annotation( "ChEBI") "Dopamine receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "Dopaminergic agonist") AnnotationAssertion( "CHEBI:51065") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopamine agonist") SubClassOf( ) # Class: (dapiprazole) AnnotationAssertion( "0") AnnotationAssertion( "C19H27N5") AnnotationAssertion( "InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3") AnnotationAssertion( "RFWZESUMWJKKRN-UHFFFAOYSA-N") AnnotationAssertion( "325.45138") AnnotationAssertion( "325.22665") AnnotationAssertion( "Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:839674") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72822-12-9") AnnotationAssertion( "DrugBank:DB00298") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:781") AnnotationAssertion( "KEGG:D07775") AnnotationAssertion( "Patent:DE2915318") AnnotationAssertion( "Patent:US4252721") AnnotationAssertion( "Wikipedia:Dapiprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{2-[4-(2-methylphenyl)piperazin-1-yl]ethyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dapiprazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dapiprazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dapiprazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dapiprazolum") AnnotationAssertion( "CHEBI:51066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dapiprazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (miotic) AnnotationAssertion( "An agent causing contraction of the pupil of the eye. Because the size of the pupil is under the antagonistic control of the sympathetic and parasympathetic systems, drugs affecting either system can cause miosis. Drugs that mimic or potentiate the parasympathetic input to the circular constrictor muscle and drugs that inhibit sympathetic input to the radial dilator muscle tend to contract the pupils.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Miotico") AnnotationAssertion(Annotation( "ChEBI") "miotics") AnnotationAssertion( "CHEBI:51068") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "miotic") SubClassOf( ) # Class: (organic halide salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic halide salts") AnnotationAssertion( "CHEBI:51069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic halide salt") SubClassOf( ) # Class: (antifouling biocide) AnnotationAssertion( "A compound that inhibits the growth of marine organisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Antifoulant") AnnotationAssertion(Annotation( "ChEBI") "Antifouling agent") AnnotationAssertion(Annotation( "ChEBI") "Marine pesticide") AnnotationAssertion( "CHEBI:51076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifouling biocide") SubClassOf( ) # Class: (Fluocinolone) AnnotationAssertion( "0") AnnotationAssertion( "C21H26F2O6") AnnotationAssertion( "InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1") AnnotationAssertion( "UUOUOERPONYGOS-CLCRDYEYSA-N") AnnotationAssertion( "412.425") AnnotationAssertion( "412.16974") AnnotationAssertion( "C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:807-38-5") AnnotationAssertion( "KEGG:C07006") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluocinolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5108") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Fluocinolone") SubClassOf( ) # Class: (nitrate ester) AnnotationAssertion( "Any member of the class of nitrates resulting from the esterification of nitric acid with an alcohol.") AnnotationAssertion( "Wikipedia:Nitrate_ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrate esters") AnnotationAssertion( "CHEBI:51080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrate ester") SubClassOf( ) SubClassOf( ) # Class: (nitrates) AnnotationAssertion( "CHEBI:25544") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrates") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrate salts") AnnotationAssertion( "CHEBI:51082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrate salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (inorganic nitrate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic nitrate salts") AnnotationAssertion(Annotation( "ChEBI") "inorganic nitrates") AnnotationAssertion( "CHEBI:51084") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic nitrate salt") SubClassOf( ) SubClassOf( ) # Class: (chemical role) AnnotationAssertion( "A role played by the molecular entity or part thereof within a chemical context.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chemical role") SubClassOf( ) # Class: (Fluocinonide) AnnotationAssertion( "0") AnnotationAssertion( "C26H32F2O7") AnnotationAssertion( "InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1") AnnotationAssertion( "WJOHZNCJWYWUJD-IUGZLZTKSA-N") AnnotationAssertion( "494.526") AnnotationAssertion( "494.21161") AnnotationAssertion( "C1=CC(C=C2[C@]1([C@@]3([C@@](C[C@@]2(F)[H])([C@]4([C@@](C[C@@]3(O)[H])(C)[C@]5([C@@](C4)(OC(O5)(C)C)[H])C(=O)COC(C)=O)[H])[H])F)C)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:356-12-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1205") AnnotationAssertion( "HMDB:HMDB0015181") AnnotationAssertion( "KEGG:D00325") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluocinonide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LIDEX (TN)") AnnotationAssertion(Annotation( "DrugCentral") "flucetonide") AnnotationAssertion(Annotation( "DrugCentral") "fluocinolide") AnnotationAssertion(Annotation( "DrugCentral") "fluocinolide acetate") AnnotationAssertion(Annotation( "DrugCentral") "fluocinolone acetonide acetate") AnnotationAssertion( "CHEBI:5109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Fluocinonide") SubClassOf( ) # Class: (selegiline(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C13H18N") AnnotationAssertion( "InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1") AnnotationAssertion( "MEZLKOACVSPNER-UHFFFAOYSA-O") AnnotationAssertion( "188.28876") AnnotationAssertion( "188.14338") AnnotationAssertion( "[H][N+](C)(CC#C)C(C)Cc1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-N-(1-methyl-2-phenylethyl)prop-2-yn-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51099") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selegiline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tricyclic hydrocarbon) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tricyclic hydrocarbons") AnnotationAssertion( "CHEBI:51119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricyclic hydrocarbon") SubClassOf( ) # Class: (fluorescent dye) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorescent dyes") AnnotationAssertion( "CHEBI:51121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorescent dye") SubClassOf( ) # Class: (nitrohydrocarbon) AnnotationAssertion( "A C-nitro compound that is a hydrocarbon in which one or more of the hydrogens has been replaced by nitro groups.") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC3909368") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrohydrocarbons") AnnotationAssertion( "CHEBI:51129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrohydrocarbon") SubClassOf( ) # Class: (nitroarene) AnnotationAssertion( "A nitrohydrocarbon that consists of an arene skeleton substituted by one or more nitro groups at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitroarenes") AnnotationAssertion( "CHEBI:51132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroarene") SubClassOf( ) # Class: (mianserin) AnnotationAssertion( "A dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20N2") AnnotationAssertion( "InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3") AnnotationAssertion( "UEQUQVLFIPOEMF-UHFFFAOYSA-N") AnnotationAssertion( "264.36480") AnnotationAssertion( "264.16265") AnnotationAssertion( "CN1CCN2C(C1)c1ccccc1Cc1ccccc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:755346") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24219-97-4") AnnotationAssertion( "DrugBank:DB06148") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1796") AnnotationAssertion( "LINCS:LSM-1374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18033297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:NL6603256") AnnotationAssertion( "Patent:US3534041") AnnotationAssertion( "Wikipedia:Mianserin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mianserin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mianserina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mianserine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mianserinum") AnnotationAssertion( "CHEBI:51137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mianserin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alfuzosin) AnnotationAssertion( "0") AnnotationAssertion( "C19H27N5O4") AnnotationAssertion( "InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)") AnnotationAssertion( "WNMJYKCGWZFFKR-UHFFFAOYSA-N") AnnotationAssertion( "389.44898") AnnotationAssertion( "389.20630") AnnotationAssertion( "COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81403-80-7") AnnotationAssertion( "DrugBank:DB00346") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:115") AnnotationAssertion( "KEGG:D07124") AnnotationAssertion( "LINCS:LSM-1291") AnnotationAssertion( "Patent:DE2904445") AnnotationAssertion( "Patent:US4315007") AnnotationAssertion( "Wikipedia:Alfuzosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)(methyl)amino]propyl}tetrahydrofuran-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfuzosin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfuzosina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfuzosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alfuzosinum") AnnotationAssertion( "CHEBI:51141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alfuzosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen molecular entity) AnnotationAssertion( "CHEBI:25556") AnnotationAssertion( "CHEBI:7594") AnnotationAssertion( "KEGG:C06061") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitrogenous compounds") AnnotationAssertion(Annotation( "ChEBI") "nitrogen compounds") AnnotationAssertion(Annotation( "ChEBI") "nitrogen molecular entities") AnnotationAssertion( "CHEBI:51143") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen molecular entity") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen group) AnnotationAssertion(Annotation( "ChEBI") "nitrogen group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrogen groups") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing group") AnnotationAssertion(Annotation( "ChEBI") "nitrogenous group") AnnotationAssertion( "CHEBI:51144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen group") SubClassOf( ) # Class: (monofluorobenzene) AnnotationAssertion( "The simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5F") AnnotationAssertion( "InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H") AnnotationAssertion( "PYLWMHQQBFSUBP-UHFFFAOYSA-N") AnnotationAssertion( "96.10230") AnnotationAssertion( "96.03753") AnnotationAssertion( "Fc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1236623") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:462-06-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:462-06-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:462-06-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:49856") AnnotationAssertion( "KEGG:C11272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22976426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24060903") AnnotationAssertion( "Patent:CN101224914") AnnotationAssertion( "Patent:US4390740") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1236623") AnnotationAssertion( "Wikipedia:Fluorobenzene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "fluorobenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "monofluorobenzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Fluorbenzol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluorobenzene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenyl fluoride") AnnotationAssertion( "CHEBI:5115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monofluorobenzene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipolar compound) AnnotationAssertion( "An organic molecule that is electrically neutral carrying a positive and a negative charge in one of its major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dipolar compounds") AnnotationAssertion( "CHEBI:51151") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipolar compound") SubClassOf( ) # Class: (lisuride) AnnotationAssertion( "0") AnnotationAssertion( "C20H26N4O") AnnotationAssertion( "InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1") AnnotationAssertion( "BKRGVLQUQGGVSM-KBXCAEBGSA-N") AnnotationAssertion( "338.44660") AnnotationAssertion( "338.21066") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4716660") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18016-80-3") AnnotationAssertion( "DrugBank:DB00589") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1588") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lisurida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lisuride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lisuride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lisuridum") AnnotationAssertion( "CHEBI:51164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lisuride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextropropoxyphene) AnnotationAssertion( "The (1S,2R)-(+)-diastereoisomer of propoxyphene.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29NO2") AnnotationAssertion( "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1") AnnotationAssertion( "XLMALTXPSGQGBX-GCJKJVERSA-N") AnnotationAssertion( "339.47120") AnnotationAssertion( "339.21983") AnnotationAssertion( "CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3219810") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5605276") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:469-62-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:469-62-5") AnnotationAssertion( "DrugBank:DB00647") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:844") AnnotationAssertion( "HMDB:HMDB0014785") AnnotationAssertion( "KEGG:C07406") AnnotationAssertion( "KEGG:D07809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17122535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19874162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23200698") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5605276") AnnotationAssertion( "Wikipedia:Propoxyphene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate") AnnotationAssertion(Annotation( "ChemIDplus") "4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane") AnnotationAssertion(Annotation( "ChemIDplus") "Destropropossifene") AnnotationAssertion(Annotation( "ChemIDplus") "Dextropropoxyphen") AnnotationAssertion(Annotation( "ChemIDplus") "Dextroproxifeno") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat") AnnotationAssertion(Annotation( "ChemIDplus") "d-Propoxyphene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextropropoxifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextropropoxyphene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextropropoxyphene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextropropoxyphenum") AnnotationAssertion( "CHEBI:51173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextropropoxyphene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levopropoxyphene) AnnotationAssertion( "0") AnnotationAssertion( "C22H29NO2") AnnotationAssertion( "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m0/s1") AnnotationAssertion( "XLMALTXPSGQGBX-PGRDOPGGSA-N") AnnotationAssertion( "339.472") AnnotationAssertion( "339.21983") AnnotationAssertion( "C1=CC=C(C=C1)[C@@](CC2=CC=CC=C2)([C@H](CN(C)C)C)OC(CC)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3219811") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2338-37-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1573") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Propoxyphene") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate") AnnotationAssertion(Annotation( "ChemIDplus") "Levopropossifene") AnnotationAssertion(Annotation( "ChemIDplus") "l-Propoxyphene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levopropoxifeno") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levopropoxyphene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levopropoxyphenum") AnnotationAssertion( "CHEBI:51174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levopropoxyphene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antitussive) AnnotationAssertion( "An agent that suppresses cough. Antitussives have a central or a peripheral action on the cough reflex, or a combination of both. Compare with expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing, and mucolytics, which decrease the viscosity of mucus, facilitating its removal by ciliary action and expectoration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-tussive") AnnotationAssertion(Annotation( "ChEBI") "cough suppressant") AnnotationAssertion(Annotation( "ChEBI") "cough suppressants") AnnotationAssertion( "CHEBI:51177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antitussive") SubClassOf( ) # Class: (fluoxetine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-fluoxetine. A selective serotonin reuptake inhibitor (SSRI), it is used (generally as the hydrochloride salt) for the treatment of depression (and the depressive phase of bipolar disorder), bullimia nervosa, and obsessive-compulsive disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18F3NO") AnnotationAssertion( "309.32610") AnnotationAssertion( "309.13405") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:39914106") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54910-89-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:54910-89-3") AnnotationAssertion( "DrugBank:DB00472") AnnotationAssertion( "HMDB:HMDB0014615") AnnotationAssertion( "KEGG:D00326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22923967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23885544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24184049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24399719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24997906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25448156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25639887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25671301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8694321") AnnotationAssertion( "Patent:DE2500110") AnnotationAssertion( "Patent:US4314081") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3991406") AnnotationAssertion( "Wikipedia:Fluoxetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-p-tolyl)oxy)propylamine") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Prozac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluoxetina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fluoxetine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluoxetine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluoxetinum") AnnotationAssertion( "CHEBI:5118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoxetine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoxymesterone) AnnotationAssertion( "0") AnnotationAssertion( "C20H29FO3") AnnotationAssertion( "InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1") AnnotationAssertion( "YLRFCQOZQXIBAB-RBZZARIASA-N") AnnotationAssertion( "336.44086") AnnotationAssertion( "336.21007") AnnotationAssertion( "[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]2([H])CCC3=CC(=O)CC[C@]3(C)[C@@]12F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2008796") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-43-7") AnnotationAssertion( "DrugBank:DB01185") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1210") AnnotationAssertion( "KEGG:D00327") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02020025") AnnotationAssertion( "Patent:US2813881") AnnotationAssertion( "Wikipedia:Fluoxymesterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone") AnnotationAssertion(Annotation( "ChemIDplus") "9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "fluoximesterona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "fluoxymesterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluoxymesterone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "fluoxymesteronum") AnnotationAssertion( "CHEBI:5120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoxymesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mecillinam) AnnotationAssertion( "A penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C15H23N3O3S") AnnotationAssertion( "InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1") AnnotationAssertion( "BWWVAEOLVKTZFQ-NTZNESFSSA-N") AnnotationAssertion( "325.42754") AnnotationAssertion( "325.14601") AnnotationAssertion( "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1223657") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32887-01-7") AnnotationAssertion( "DrugBank:DB01163") AnnotationAssertion( "LINCS:LSM-5528") AnnotationAssertion( "Patent:DE2055531") AnnotationAssertion( "Patent:US3957764") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1223657") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Coactin") AnnotationAssertion(Annotation( "ChemIDplus") "amdinocillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mecilinamo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mecillinam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mecillinamum") AnnotationAssertion(Annotation( "ChemIDplus") "penicillin HX") AnnotationAssertion( "CHEBI:51208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mecillinam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pseudoephedrine) AnnotationAssertion( "A member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-WCBMZHEXSA-N") AnnotationAssertion( "165.23224") AnnotationAssertion( "165.11536") AnnotationAssertion( "CN[C@@H](C)[C@@H](O)c1ccccc1") AnnotationAssertion( "CHEBI:44") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2414132") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-82-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-82-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-82-4") AnnotationAssertion( "DrugBank:DB00852") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2326") AnnotationAssertion( "HMDB:HMDB0001943") AnnotationAssertion( "KEGG:C02765") AnnotationAssertion( "KEGG:D08449") AnnotationAssertion( "KNApSAcK:C00031097") AnnotationAssertion( "LINCS:LSM-3885") AnnotationAssertion( "MetaCyc:CPD-9954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11153535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12199969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15532139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16410207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16531903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16965375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17230461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17316256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26708626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26762956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26888635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27168748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27179610") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2414132") AnnotationAssertion( "Wikipedia:Pseudoephedrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pseudoephedrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+) threo-2-(methylamino)-1-phenyl-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(1S,2S)-Pseudoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Pseudoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-psi-Ephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-threo-Ephedrine") AnnotationAssertion(Annotation( "HMDB") "(1S,2S)-(+)-Pseudoephedrine") AnnotationAssertion(Annotation( "HMDB") "(1S,2S)-Pseudoephedrine") AnnotationAssertion(Annotation( "HMDB") "2-(Methylamino)-1-phenyl-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "Isoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "L(+)-psi-Ephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-Pseudoephedrine") AnnotationAssertion(Annotation( "HMDB") "Pseudoephedrine D-form") AnnotationAssertion(Annotation( "ChemIDplus") "Psi-ephedrin") AnnotationAssertion(Annotation( "ChemIDplus") "Psi-ephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-Isoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-Pseudoephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-psi-2-Methylamino-1-phenyl-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "d-psi-Ephedrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pseudoefedrina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pseudoephedrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pseudoephedrinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "psi-ephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "trans-Ephedrine") AnnotationAssertion( "CHEBI:51209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pseudoephedrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flupenthixol) AnnotationAssertion( "A thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27F3N2OS") AnnotationAssertion( "InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2") AnnotationAssertion( "DTTVNHWDONBIKE-UHFFFAOYSA-N") AnnotationAssertion( "436.53300") AnnotationAssertion( "436.17962") AnnotationAssertion( "[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2Sc2ccccc12)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2709-56-0") AnnotationAssertion( "DrugBank:DB00875") AnnotationAssertion( "KEGG:D01044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26945819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8826544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9682999") AnnotationAssertion( "Patent:GB925538") AnnotationAssertion( "Patent:US3282930") AnnotationAssertion( "Patent:US3681346") AnnotationAssertion( "Wikipedia:Flupentixol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Trifluoromethyl-9-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene)thioxanthene") AnnotationAssertion(Annotation( "ChemIDplus") "2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flupentixol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flupentixol") AnnotationAssertion(Annotation( "WHO_MedNet") "flupentixolum") AnnotationAssertion( "CHEBI:5121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flupenthixol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pivmecillinam) AnnotationAssertion( "A penicillanic acid ester that is the [(2,2-dimethylpropanoyl)oxy]methyl ester and prodrug of mecillinam.") AnnotationAssertion( "0") AnnotationAssertion( "C21H33N3O5S") AnnotationAssertion( "InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1") AnnotationAssertion( "NPGNOVNWUSPMDP-HLLBOEOZSA-N") AnnotationAssertion( "439.56994") AnnotationAssertion( "439.21409") AnnotationAssertion( "[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9014155") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32886-97-8") AnnotationAssertion( "DrugBank:DB01605") AnnotationAssertion( "LINCS:LSM-3494") AnnotationAssertion( "Patent:DE2055531") AnnotationAssertion( "Patent:US3957764") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "[(2,2-dimethylpropanoyl)oxy]methyl (2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "amdinocillin pivoxil") AnnotationAssertion(Annotation( "ChEBI") "amdinocillin, pivaloyloxymethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivmecilinamo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivmecillinam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivmecillinamum") AnnotationAssertion( "CHEBI:51210") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivmecillinam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alprenolol) AnnotationAssertion( "A secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent.") AnnotationAssertion( "0") AnnotationAssertion( "C15H23NO2") AnnotationAssertion( "InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3") AnnotationAssertion( "PAZJSJFMUHDSTF-UHFFFAOYSA-N") AnnotationAssertion( "249.34866") AnnotationAssertion( "249.17288") AnnotationAssertion( "CC(C)NCC(O)COc1ccccc1CC=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1913441") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13655-52-2") AnnotationAssertion( "DrugBank:DB00866") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:137") AnnotationAssertion( "HMDB:HMDB0015004") AnnotationAssertion( "KEGG:D07156") AnnotationAssertion( "LINCS:LSM-1238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19203609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19882938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21958537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22841109") AnnotationAssertion( "Patent:NL6605692") AnnotationAssertion( "Patent:NL6612958") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1913441") AnnotationAssertion( "Wikipedia:Alprenolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "Alfeprol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alprenolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alprenolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alprenololum") AnnotationAssertion( "CHEBI:51211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alprenolol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillanic acid ester) AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillanic acid ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diamminedichloroplatinum) AnnotationAssertion( "0") AnnotationAssertion( "Cl2H6N2Pt") AnnotationAssertion( "300.045") AnnotationAssertion( "298.95559") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:14913-33-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:101110") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diamminedichloridoplatinum") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diamminedichloridoplatinum(II)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diamminedichloroplatinum") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diamminedichloroplatinum(II)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diammine(dichloro)platinum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "diammineplatinum dichloride") AnnotationAssertion( "CHEBI:51214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diamminedichloroplatinum") SubClassOf( ) # Class: (fluorochrome) AnnotationAssertion( "A fluorescent dye used to stain biological specimens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluorochromes") AnnotationAssertion( "CHEBI:51217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluorochrome") SubClassOf( ) # Class: (fluphenazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H26F3N3OS") AnnotationAssertion( "InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2") AnnotationAssertion( "PLDUPXSUYLZYBN-UHFFFAOYSA-N") AnnotationAssertion( "437.52200") AnnotationAssertion( "437.17487") AnnotationAssertion( "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1189506") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:61643") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69-23-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69-23-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:69-23-8") AnnotationAssertion( "DrugBank:DB00623") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1212") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1231182") AnnotationAssertion( "HMDB:HMDB0014761") AnnotationAssertion( "KEGG:C07010") AnnotationAssertion( "KEGG:D07977") AnnotationAssertion( "LINCS:LSM-3226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13950763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16117689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16839522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25595294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5128930") AnnotationAssertion( "Patent:GB829246") AnnotationAssertion( "Patent:GB833474") AnnotationAssertion( "Patent:US3058979") AnnotationAssertion( "Patent:US3194733") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:61643") AnnotationAssertion( "Wikipedia:Fluphenazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluphenazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "DrugBank") "Fluorfenazine") AnnotationAssertion(Annotation( "DrugBank") "Fluorophenazine") AnnotationAssertion(Annotation( "DrugBank") "Fluorphenazine") AnnotationAssertion(Annotation( "DrugBank") "Triflumethazine") AnnotationAssertion(Annotation( "ChemIDplus") "flufenazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fluphenazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluphenazinum") AnnotationAssertion( "CHEBI:5123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluphenazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bimatoprost) AnnotationAssertion( "0") AnnotationAssertion( "C25H37NO4") AnnotationAssertion( "InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1") AnnotationAssertion( "AQOKCDNYWBIDND-FTOWTWDKSA-N") AnnotationAssertion( "415.56562") AnnotationAssertion( "415.27226") AnnotationAssertion( "CCNC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)CCc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:155206-00-1") AnnotationAssertion( "DrugBank:DB00905") AnnotationAssertion( "KEGG:D02724") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl}-N-ethylhept-5-enamide") AnnotationAssertion(Annotation( "WHO_MedNet") "bimatoprost") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3S)-3-hydroxy-5-phenyl-1-pentenyl)cyclopentyl)-N-ethyl-5-heptenamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bimatoprost") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bimatoprostum") AnnotationAssertion( "CHEBI:51230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bimatoprost") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium halide) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magnesium halides") AnnotationAssertion( "CHEBI:51234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium halide") SubClassOf( ) # Class: (phenanthridines) AnnotationAssertion( "Any dibenzopyridine based on the skeleton of phenanthridine and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenanthridines") SubClassOf( ) # Class: (amoxicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H18N3O5S") AnnotationAssertion( "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "LSQZJLSUYDQPKJ-NJBDSQKTSA-M") AnnotationAssertion( "364.39734") AnnotationAssertion( "364.09727") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6077298") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amoxicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acenes) AnnotationAssertion( "Polycyclic aromatic hydrocarbons consisting of fused benzene rings in a rectilinear arrangement and their substitution derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acenes") SubClassOf( ) # Class: (Flurandrenolide) AnnotationAssertion( "0") AnnotationAssertion( "C24H33FO6") AnnotationAssertion( "InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1") AnnotationAssertion( "POPFMWWJOGLOIF-XWCQMRHXSA-N") AnnotationAssertion( "436.515") AnnotationAssertion( "436.22612") AnnotationAssertion( "C[C@]12CCC(=O)C=C1[C@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@@H]5[C@]4(OC(O5)(C)C)C(=O)CO)C)O)F") AnnotationAssertion( "CHEBI:92020") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1524-88-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1524-88-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1217") AnnotationAssertion( "HMDB:HMDB0014984") AnnotationAssertion( "KEGG:D00328") AnnotationAssertion( "LINCS:LSM-1993") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flurandrenolide") AnnotationAssertion(Annotation( "DrugCentral") "flurandrenolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CORDRAN (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fludroxycortide") AnnotationAssertion(Annotation( "DrugCentral") "fluadrenolone") AnnotationAssertion(Annotation( "DrugCentral") "fluorandrenolone") AnnotationAssertion(Annotation( "DrugCentral") "fluorandrenolone acetonide") AnnotationAssertion(Annotation( "DrugCentral") "fluoroandrenolone acetonide") AnnotationAssertion(Annotation( "DrugCentral") "flurandrenolone") AnnotationAssertion(Annotation( "DrugCentral") "flurandrenolone acetonide") AnnotationAssertion( "CHEBI:5127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Flurandrenolide") SubClassOf( ) # Class: (tetracenes) AnnotationAssertion( "Compounds containing a tetracene skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthacenes") AnnotationAssertion( "CHEBI:51270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracenes") SubClassOf( ) # Class: (thioureas) AnnotationAssertion( "Compounds of general formula RR'NC(=S)NR''R'''.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioureas") SubClassOf( ) # Class: (thioester) AnnotationAssertion( "A compound of general formula RC(=O)SR'. Compare with thionoester, RC(=S)OR'.") AnnotationAssertion( "0") AnnotationAssertion( "COSR2") AnnotationAssertion( "60.07500") AnnotationAssertion( "59.96699") AnnotationAssertion( "[*]C(=O)S[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thio ester") AnnotationAssertion(Annotation( "ChEBI") "thioesters") AnnotationAssertion(Annotation( "ChEBI") "thiol ester") AnnotationAssertion( "CHEBI:51277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioester") SubClassOf( ) SubClassOf( ) # Class: (flurazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23ClFN3O") AnnotationAssertion( "InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3") AnnotationAssertion( "SAADBVWGJQAEFS-UHFFFAOYSA-N") AnnotationAssertion( "387.880") AnnotationAssertion( "387.15137") AnnotationAssertion( "C(CN(CC)CC)N1C=2C(C(=NCC1=O)C3=CC=CC=C3F)=CC(=CC2)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17617-23-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17617-23-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17617-23-1") AnnotationAssertion( "DrugBank:DB00690") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1218") AnnotationAssertion( "HMDB:HMDB0014828") AnnotationAssertion( "KEGG:D00329") AnnotationAssertion( "PDBeChem:FL7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16501350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20002022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23035248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2863335") AnnotationAssertion( "Wikipedia:Flurazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Insumin") AnnotationAssertion(Annotation( "DrugBank") "Ro 5-6901") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flurazepam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flurazepamum") AnnotationAssertion( "CHEBI:5128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flurazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acenoquinone) AnnotationAssertion( "Quinones containing an acene fused ring system.") AnnotationAssertion(Annotation( "ChEBI") "acenoquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acenoquinones") AnnotationAssertion( "CHEBI:51285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acenoquinone") SubClassOf( ) SubClassOf( ) # Class: (tetracenequinones) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51286") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracenequinones") SubClassOf( ) SubClassOf( ) # Class: (flurbiprofen) AnnotationAssertion( "A monocarboxylic acid that is a 2-fluoro-[1,1'-biphenyl-4-yl] moiety linked to C-2 of propionic acid. A non-steroidal anti-inflammatory, analgesic and antipyretic, it is used as a pre-operative anti-miotic as well as orally for arthritis or dental pain.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13FO2") AnnotationAssertion( "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)") AnnotationAssertion( "SYTBZMRGLBWNTM-UHFFFAOYSA-N") AnnotationAssertion( "244.26092") AnnotationAssertion( "244.08996") AnnotationAssertion( "CC(C(O)=O)c1ccc(c(F)c1)-c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2054451") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5104-49-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:5104-49-4") AnnotationAssertion( "DrugBank:DB00712") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1219") AnnotationAssertion( "KEGG:D00330") AnnotationAssertion( "LINCS:LSM-5174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12859660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17562170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19588427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27746736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27832658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28147361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28298171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28402193") AnnotationAssertion( "Wikipedia:Flurbiprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Flurbiprofen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid") AnnotationAssertion(Annotation( "ChEBI") "2-(2-fluorobiphenyl-4-yl)propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-fluoro-4-phenylhydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Ansaid") AnnotationAssertion( "CHEBI:5130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flurbiprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diester) AnnotationAssertion( "A diester is a compound containing two ester groups.") AnnotationAssertion(Annotation( "ChEBI") "diester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diesters") AnnotationAssertion( "CHEBI:51307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diester") SubClassOf( ) # Class: (dinitrile) AnnotationAssertion( "A dinitrile is a compound containing two nitrile groups.") AnnotationAssertion(Annotation( "ChEBI") "dinitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dinitriles") AnnotationAssertion( "CHEBI:51308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dinitrile") SubClassOf( ) # Class: (flutamide) AnnotationAssertion( "0") AnnotationAssertion( "C11H11F3N2O3") AnnotationAssertion( "InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)") AnnotationAssertion( "MKXKFYHWDHIYRV-UHFFFAOYSA-N") AnnotationAssertion( "276.21180") AnnotationAssertion( "276.07218") AnnotationAssertion( "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2157663") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13311-84-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13311-84-7") AnnotationAssertion( "DrugBank:DB00499") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1223") AnnotationAssertion( "KEGG:C07653") AnnotationAssertion( "KEGG:D00586") AnnotationAssertion( "LINCS:LSM-2621") AnnotationAssertion( "Patent:DE2130450") AnnotationAssertion( "Patent:DE2261293") AnnotationAssertion( "Patent:US3847988") AnnotationAssertion( "Wikipedia:Flutamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Flutamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-nitro-3'-trifluoromethylisobutyranilide") AnnotationAssertion(Annotation( "ChemIDplus") "Eulexin") AnnotationAssertion(Annotation( "ChemIDplus") "Niftolide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flutamida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flutamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "flutamidum") AnnotationAssertion(Annotation( "ChEBI") "niftolid") AnnotationAssertion( "CHEBI:5132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flutamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cinchona alkaloid) AnnotationAssertion( "An alkaloid based on a cinchonan skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cinchona alkaloids") AnnotationAssertion( "CHEBI:51323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cinchona alkaloid") SubClassOf( ) # Class: (esoxybutynin) AnnotationAssertion( "A 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31NO3") AnnotationAssertion( "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/t22-/m1/s1") AnnotationAssertion( "XIQVNETUBQGFHX-JOCHJYFZSA-N") AnnotationAssertion( "357.494") AnnotationAssertion( "357.23039") AnnotationAssertion( "C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119618-22-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10987980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12001823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12431028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24036364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25215879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26852022") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-oxybutynin") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-oxybutynin") AnnotationAssertion(Annotation( "ChEBI") "(S)-oxybutynin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esoxibutinina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esoxybutynin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esoxybutynine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "esoxybutyninum") AnnotationAssertion( "CHEBI:51329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esoxybutynin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metal sulfate) AnnotationAssertion( "Sulfate salts where the cation is a metal ion.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metal sulfates") AnnotationAssertion( "CHEBI:51336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal sulfate") SubClassOf( ) # Class: (organic sulfate salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic sulfate salts") AnnotationAssertion( "CHEBI:51337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic sulfate salt") SubClassOf( ) SubClassOf( ) # Class: (adamantanes) AnnotationAssertion( "Compounds containing an adamantane skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adamantanes") SubClassOf( ) # Class: (fluticasone) AnnotationAssertion( "A trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H27F3O4S") AnnotationAssertion( "InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "MGNNYOODZCAHBA-GQKYHHCASA-N") AnnotationAssertion( "444.50800") AnnotationAssertion( "444.15822") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90566-53-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90566-53-3") AnnotationAssertion( "KEGG:C07815") AnnotationAssertion( "KEGG:D07981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23276699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23591272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23796052") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8173308") AnnotationAssertion( "Wikipedia:Fluticasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-(fluoromethyl) (6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carbothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluticasona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fluticasone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluticasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluticasonum") AnnotationAssertion( "CHEBI:5134") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluticasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyamine macromolecule) AnnotationAssertion( "A macromolecule composed of units connected by imino (-NR-) linkages.") AnnotationAssertion( "CHEBI:26176") AnnotationAssertion( "CHEBI:8301") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27308-78-7") AnnotationAssertion( "KEGG:C06702") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "polyamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polyamine") AnnotationAssertion(Annotation( "ChEBI") "poly(amine)") AnnotationAssertion(Annotation( "ChEBI") "poly(amine)s") AnnotationAssertion(Annotation( "ChEBI") "polyamine") AnnotationAssertion(Annotation( "ChEBI") "polyamines") AnnotationAssertion( "CHEBI:51349") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyamine macromolecule") SubClassOf( ) SubClassOf( ) # Class: (cloxacillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C19H17ClN3O5S") AnnotationAssertion( "InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1") AnnotationAssertion( "LQOLIRLGBULYKD-JKIFEVAISA-M") AnnotationAssertion( "434.87300") AnnotationAssertion( "434.05829") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5406065") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-({[5-methyl-3-(2-chlorophenyl)isoxazol-4-yl]carbonyl}amino)penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51350") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cloxacillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzylpenicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H17N2O4S") AnnotationAssertion( "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1") AnnotationAssertion( "JGSARLDLIJGVTE-MBNYWOFBSA-M") AnnotationAssertion( "333.38326") AnnotationAssertion( "333.09145") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3915298") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "UniProt") "penicillin G") AnnotationAssertion( "CHEBI:51354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylpenicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenoxymethylpenicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H17N2O5S") AnnotationAssertion( "InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1") AnnotationAssertion( "BPLBGHOLXOTWMN-MBNYWOFBSA-M") AnnotationAssertion( "349.38266") AnnotationAssertion( "349.08637") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3916461") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenoxymethylpenicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillinate anion) AnnotationAssertion( "Any anion formed by loss of a proton from the carboxy group of a penicillin.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10N2O4SR") AnnotationAssertion( "242.25200") AnnotationAssertion( "242.03613") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O") AnnotationAssertion( "CHEBI:58108") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a penicillin") AnnotationAssertion(Annotation( "ChEBI") "penicillin anion") AnnotationAssertion(Annotation( "ChEBI") "penicillin anions") AnnotationAssertion( "CHEBI:51356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillinate anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((3S,5R)-fluvastatin) AnnotationAssertion( "A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have S and R configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1") AnnotationAssertion( "FJLGEFLZQAZZCD-JUFISIKESA-N") AnnotationAssertion( "411.46598") AnnotationAssertion( "411.18459") AnnotationAssertion( "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8169391") AnnotationAssertion( "KEGG:D07983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11817313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12489926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12891229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16480934") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8169391") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(3S,5R)-fluvastatin") AnnotationAssertion(Annotation( "ChEBI") "(3S,5R)-(-)-fluvastatin") AnnotationAssertion(Annotation( "IUPAC") "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid") AnnotationAssertion( "CHEBI:5136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3S,5R)-fluvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzotriazines) AnnotationAssertion( "Compounds based on a fused triazine and benzene ring skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzotriazines") SubClassOf( ) # Class: (zuclopenthixol) AnnotationAssertion( "The (Z)-isomer of clopenthixol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25ClN2OS") AnnotationAssertion( "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-") AnnotationAssertion( "WFPIAZLQTJBIFN-DVZOWYKESA-N") AnnotationAssertion( "400.96548") AnnotationAssertion( "400.13761") AnnotationAssertion( "OCCN1CCN(CC\\C=C2\\c3ccccc3Sc3ccc(Cl)cc23)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8447014") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53772-83-1") AnnotationAssertion( "DrugBank:DB01624") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2877") AnnotationAssertion( "KEGG:D03556") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(3Z)-3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zuclopenthixol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuclopenthixol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuclopenthixolum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuclopentixol") AnnotationAssertion( "CHEBI:51364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zuclopenthixol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lofexidine) AnnotationAssertion( "0") AnnotationAssertion( "C11H12Cl2N2O") AnnotationAssertion( "InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)") AnnotationAssertion( "KSMAGQUYOIHWFS-UHFFFAOYSA-N") AnnotationAssertion( "259.13126") AnnotationAssertion( "258.03267") AnnotationAssertion( "CC(Oc1c(Cl)cccc1Cl)C1=NCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:750704") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31036-80-3") AnnotationAssertion( "DrugBank:DB04948") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1593") AnnotationAssertion( "LINCS:LSM-4951") AnnotationAssertion( "Patent:DE1935479") AnnotationAssertion( "Patent:US3966757") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lofexidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lofexidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lofexidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lofexidinum") AnnotationAssertion( "CHEBI:51368") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lofexidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (muscle relaxant) AnnotationAssertion( "A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "muscle relaxants") AnnotationAssertion( "CHEBI:51371") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "muscle relaxant") SubClassOf( ) # Class: (neuromuscular agent) AnnotationAssertion( "A drug used for its actions on skeletal muscle.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neuromuscular agent") SubClassOf( ) # Class: (GABA agonist) AnnotationAssertion( "A drug that binds to and activates gamma-aminobutyric acid receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABA agonists") AnnotationAssertion(Annotation( "ChEBI") "GABA receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "GABA receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid receptor agonists") AnnotationAssertion( "CHEBI:51373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA agonist") SubClassOf( ) # Class: (GABA agent) AnnotationAssertion( "A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA agent") SubClassOf( ) # Class: (fluvoxamine) AnnotationAssertion( "An oxime O-ether that is benzene substituted by a (1E)-N-(2-aminoethoxy)-5-methoxypentanimidoyl group at position 1 and a trifluoromethyl group at position 4. It is a selective serotonin reuptake inhibitor that is used for the treatment of obsessive-compulsive disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C15H21F3N2O2") AnnotationAssertion( "InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+") AnnotationAssertion( "CJOFXWAVKWHTFT-XSFVSMFZSA-N") AnnotationAssertion( "318.340") AnnotationAssertion( "318.15551") AnnotationAssertion( "COCCCC\\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5583954") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54739-18-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54739-18-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54739-18-3") AnnotationAssertion( "Chemspider:4481878") AnnotationAssertion( "DrugBank:DB00176") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1230") AnnotationAssertion( "HMDB:HMDB0014322") AnnotationAssertion( "KEGG:C07571") AnnotationAssertion( "KEGG:D07984") AnnotationAssertion( "MetaCyc:CPD-20520") AnnotationAssertion( "PDBeChem:FVX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10456487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11825104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12107854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15686112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16316311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18976545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20025739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20573265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22859721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24121440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29379174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30690950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30734885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31807102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31807753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32618683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32672818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33180097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33392622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7988100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9164424") AnnotationAssertion( "Patent:NL7503310") AnnotationAssertion( "Patent:US4085225") AnnotationAssertion( "Wikipedia:Fluvoxamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fluvoxamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-{[(E)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethan-1-amine") AnnotationAssertion(Annotation( "IUPAC") "O-(2-aminoethyl)-N-{(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvoxamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluvoxamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvoxamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluvoxaminum") AnnotationAssertion( "CHEBI:5138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluvoxamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (doxylamine) AnnotationAssertion( "0") AnnotationAssertion( "C17H22N2O") AnnotationAssertion( "InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3") AnnotationAssertion( "HCFDWZZGGLSKEP-UHFFFAOYSA-N") AnnotationAssertion( "270.36946") AnnotationAssertion( "270.17321") AnnotationAssertion( "CN(C)CCOC(C)(c1ccccc1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:230379") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:469-21-6") AnnotationAssertion( "DrugBank:DB00366") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:962") AnnotationAssertion( "KEGG:D07878") AnnotationAssertion( "LINCS:LSM-1563") AnnotationAssertion( "Wikipedia:Doxylamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Dimethylaminoethoxyphenylmethyl-2-picoline") AnnotationAssertion(Annotation( "ChemIDplus") "Dossilamina") AnnotationAssertion(Annotation( "ChemIDplus") "Doxilminio") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxilamina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "doxylamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxylamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxylaminum") AnnotationAssertion( "CHEBI:51380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxylamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-ascorbic acid) AnnotationAssertion( "0") AnnotationAssertion( "C6H8O6") AnnotationAssertion( "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1") AnnotationAssertion( "CIWBSHSKHKDKBQ-MVHIGOERSA-N") AnnotationAssertion( "176.12412") AnnotationAssertion( "176.03209") AnnotationAssertion( "[H][C@]1(OC(=O)C(O)=C1O)[C@H](O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:84273") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10504-35-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-threo-hex-2-enono-1,4-lactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-lyxoascorbic acid") AnnotationAssertion(Annotation( "ChEBI") "D-threo-hex-2-enoic acid gamma-lactone") AnnotationAssertion(Annotation( "ChEBI") "D-xyloascorbic acid") AnnotationAssertion( "CHEBI:51384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-ascorbic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylenediamine) AnnotationAssertion( "A benzene substituted with two amino groups.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8N2") AnnotationAssertion( "108.141") AnnotationAssertion( "108.06875") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzenediamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diaminobenzene") AnnotationAssertion( "CHEBI:51402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylenediamine") SubClassOf( ) SubClassOf( ) # Class: (1,4-phenylenediamine) AnnotationAssertion( "A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8N2") AnnotationAssertion( "InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2") AnnotationAssertion( "CBCKQZAAMUWICA-UHFFFAOYSA-N") AnnotationAssertion( "108.14120") AnnotationAssertion( "108.06875") AnnotationAssertion( "Nc1ccc(N)cc1") AnnotationAssertion( "CHEBI:521550") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:749029") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106-50-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106-50-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:106-50-3") AnnotationAssertion( "Chemspider:13835179") AnnotationAssertion( "DrugBank:DB14141") AnnotationAssertion( "HMDB:HMDB0256055") AnnotationAssertion( "KEGG:C19499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10694312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10771133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11495521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1395635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15462465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17256041") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17827020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18844695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19099270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19469519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19958436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20565505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23257336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23510340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24385090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8254706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8735869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9540973") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:749029") AnnotationAssertion( "Wikipedia:P-Phenylenediamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Benzenediamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Benzenediamine") AnnotationAssertion(Annotation( "ChEBI") "1,4-diaminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "4-Aminoaniline") AnnotationAssertion(Annotation( "ChEMBL") "4-phenylenediamine") AnnotationAssertion(Annotation( "ChEBI") "PPD") AnnotationAssertion(Annotation( "ChEBI") "PPDA") AnnotationAssertion(Annotation( "ChemIDplus") "p-Diaminobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "p-Phenylenediamine") AnnotationAssertion(Annotation( "ChEBI") "p-phenylenediamine base") AnnotationAssertion(Annotation( "ChEBI") "pPDA") AnnotationAssertion(Annotation( "ChEBI") "para-phenylenediamine") AnnotationAssertion(Annotation( "ChEBI") "paraphenylene-diamine") AnnotationAssertion(Annotation( "ChEBI") "paraphenylenediamine") AnnotationAssertion( "CHEBI:51403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4-phenylenediamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fomepizole) AnnotationAssertion( "A member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N2") AnnotationAssertion( "InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)") AnnotationAssertion( "RIKMMFOAQPJVMX-UHFFFAOYSA-N") AnnotationAssertion( "82.10380") AnnotationAssertion( "82.05310") AnnotationAssertion( "Cc1cn[nH]c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:105204") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7554-65-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7554-65-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7554-65-6") AnnotationAssertion( "DrugBank:DB01213") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1233") AnnotationAssertion( "HMDB:HMDB0015344") AnnotationAssertion( "KEGG:C07837") AnnotationAssertion( "KEGG:D00707") AnnotationAssertion( "LINCS:LSM-5671") AnnotationAssertion( "PDBeChem:4PZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11172179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11899949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16035197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22554311") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:105204") AnnotationAssertion( "Wikipedia:Fomepizole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-1H-pyrazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Methylpyrazol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-Methylpyrazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Antizol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fomepizol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fomepizole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "fomepizolum") AnnotationAssertion( "CHEBI:5141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fomepizole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organodiyl group) AnnotationAssertion( "Any organic substituent group, regardless of functional type, having two free valences at carbon atom(s).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organodiyl groups") AnnotationAssertion( "CHEBI:51422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organodiyl group") SubClassOf( ) # Class: (organic divalent group) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic divalent group") SubClassOf( ) # Class: (organic univalent group) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic univalent group") SubClassOf( ) # Class: (bosentan) AnnotationAssertion( "0") AnnotationAssertion( "C27H29N5O6S") AnnotationAssertion( "InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)") AnnotationAssertion( "GJPICJJJRGTNOD-UHFFFAOYSA-N") AnnotationAssertion( "551.61526") AnnotationAssertion( "551.18385") AnnotationAssertion( "COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147536-97-8") AnnotationAssertion( "DrugBank:DB00559") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:392") AnnotationAssertion( "KEGG:D07538") AnnotationAssertion( "LINCS:LSM-5825") AnnotationAssertion( "Patent:US2986573") AnnotationAssertion( "Wikipedia:Bosentan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bosentan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bosentan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bosentanum") AnnotationAssertion(Annotation( "ChemIDplus") "p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide") AnnotationAssertion( "CHEBI:51450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bosentan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (endothelin receptor antagonist) AnnotationAssertion( "A hormone antagonist that blocks endothelin receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ERA") AnnotationAssertion( "CHEBI:51451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "endothelin receptor antagonist") SubClassOf( ) # Class: ((S)-carnitinium) AnnotationAssertion( "A carnitinium that is the conjugate acid of (S)-carnitine.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H16NO3") AnnotationAssertion( "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1") AnnotationAssertion( "PHIQHXFUZVPYII-LURJTMIESA-O") AnnotationAssertion( "162.20688") AnnotationAssertion( "162.11247") AnnotationAssertion( "C[N+](C)(C)C[C@@H](O)CC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4291981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4291981") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-carnitinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclopropanes) AnnotationAssertion( "Cyclopropane and its derivatives formed by substitution.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51454") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclopropanes") SubClassOf( ) # Class: (formoterol) AnnotationAssertion( "A racemate consisting of equal amounts of arformoterol (the active enantiomer) and (S,S)-formoterol (the inactive enantiomer). Its fumaric acid salt is used as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema).") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O4") AnnotationAssertion( "344.40490") AnnotationAssertion( "344.17361") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73573-87-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73573-87-2") AnnotationAssertion( "DrugBank:DB00983") AnnotationAssertion( "KEGG:C07805") AnnotationAssertion( "KEGG:D07990") AnnotationAssertion( "Patent:DE2305092") AnnotationAssertion( "Patent:US3994974") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6741801") AnnotationAssertion( "Wikipedia:Formoterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2'-hydroxy-5'-((RS)-1-hydroxy-2-(((RS)-p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide") AnnotationAssertion(Annotation( "ChEBI") "(+-)-formoterol") AnnotationAssertion(Annotation( "ChEBI") "(R*,R*)-(+-)-N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide") AnnotationAssertion(Annotation( "ChEBI") "N-{2-hydroxy-5-[(1RS)-1-hydroxy-2-{[(2RS)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "formoterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "formoterolum") AnnotationAssertion( "CHEBI:5147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formoterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthohydroquinone) AnnotationAssertion( "A hydroxynaphthalene that is naphthalene-1,4-diol and its C-substituted derivatives.") AnnotationAssertion(Annotation( "ChEBI") "naphthohydroquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthohydroquinones") AnnotationAssertion( "CHEBI:51475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthohydroquinone") SubClassOf( ) SubClassOf( ) # Class: (1,2-benzoxazoles) AnnotationAssertion( "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton, with the O atom positioned adjacent to one of the positions of ring fusion.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-benzoxazoles") SubClassOf( ) # Class: (1,3-benzoxazoles) AnnotationAssertion( "Compounds based on a fused 1,3-oxazole and benzene bicyclic ring skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-benzoxazoles") SubClassOf( ) # Class: (benzisoxazole) AnnotationAssertion( "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzisoxazoles") AnnotationAssertion( "CHEBI:51549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzisoxazole") SubClassOf( ) # Class: (N-acyl-amino acid) AnnotationAssertion( "A carboxamide resulting from the formal condensation of a carboxylic acid with the amino group of an amino acid.") AnnotationAssertion( "CHEBI:21653") AnnotationAssertion( "CHEBI:22226") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acyl amino acid") AnnotationAssertion(Annotation( "ChEBI") "N-acyl amino acids") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-amino-acid") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-amino-acids") AnnotationAssertion(Annotation( "ChEBI") "N-acylamino acid") AnnotationAssertion(Annotation( "ChEBI") "N-acylamino acids") AnnotationAssertion(Annotation( "ChEBI") "acyl-amino-acid") AnnotationAssertion(Annotation( "ChEBI") "acyl-amino-acids") AnnotationAssertion(Annotation( "ChEBI") "acylamino acids") AnnotationAssertion( "CHEBI:51569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-amino acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biotins) AnnotationAssertion( "Compounds containing a biotin (5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biotins") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (diphenylethane) AnnotationAssertion( "Compounds containing two phenyl groups connected by an ethyl linker.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diphenylethanes") AnnotationAssertion( "CHEBI:51571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenylethane") SubClassOf( ) # Class: (benzoins) AnnotationAssertion( "An aromatic ketone containing a benzoin (2-hydroxy-1,2-diphenylethanone) skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoins") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (diaminopyridine) AnnotationAssertion( "Compounds containing a pyridine skeleton substituted by two amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diaminopyridines") AnnotationAssertion( "CHEBI:51598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diaminopyridine") SubClassOf( ) # Class: (diarylmethane) AnnotationAssertion( "Any compound containing two aryl groups connected by a single C atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diarylmethanes") AnnotationAssertion( "CHEBI:51614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diarylmethane") SubClassOf( ) # Class: (fosinopril) AnnotationAssertion( "A phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite.") AnnotationAssertion( "0") AnnotationAssertion( "C30H46NO7P") AnnotationAssertion( "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1") AnnotationAssertion( "BIDNLKIUORFRQP-FKDWWROVSA-N") AnnotationAssertion( "563.66250") AnnotationAssertion( "563.30119") AnnotationAssertion( "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C(O)=O)C1CCCCC1") AnnotationAssertion( "CHEBI:159901") AnnotationAssertion( "CHEBI:288733") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8176492") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98048-97-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98048-97-6") AnnotationAssertion( "DrugBank:DB00492") AnnotationAssertion( "KEGG:C07016") AnnotationAssertion( "KEGG:D07992") AnnotationAssertion( "LINCS:LSM-6485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11937741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18209565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22729889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8285178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9195116") AnnotationAssertion( "Patent:CN101367839") AnnotationAssertion( "Patent:EP2264039") AnnotationAssertion( "Patent:US2010297711") AnnotationAssertion( "Patent:US4337201") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-proline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fosinopril") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(2S,4S)-4-cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosinopril") AnnotationAssertion( "CHEBI:5163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosinopril") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Fosphenytoin) AnnotationAssertion( "0") AnnotationAssertion( "C16H15N2O6P") AnnotationAssertion( "InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)") AnnotationAssertion( "XWLUWCNOOVRFPX-UHFFFAOYSA-N") AnnotationAssertion( "362.274") AnnotationAssertion( "362.06677") AnnotationAssertion( "OP(O)(=O)OCN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93390-81-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1247") AnnotationAssertion( "HMDB:HMDB0015417") AnnotationAssertion( "KEGG:C07840") AnnotationAssertion( "KEGG:D07993") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fosphenytoin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cerebyx") AnnotationAssertion(Annotation( "DrugCentral") "fosphenytoin sodium") AnnotationAssertion(Annotation( "DrugCentral") "fosphenytoin sodium hydrate") AnnotationAssertion( "CHEBI:5165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Fosphenytoin") SubClassOf( ) # Class: (dihydrofuran) AnnotationAssertion( "Compounds containing a mono-unsaturated furan ring skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydrofurans") AnnotationAssertion( "CHEBI:51659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrofuran") SubClassOf( ) # Class: (dimethoxybenzene) AnnotationAssertion( "Any methoxybenzene that consists of a benzene skeleton substituted with two methoxy groups and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dimethoxybenzenes") AnnotationAssertion( "CHEBI:51681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethoxybenzene") SubClassOf( ) # Class: (methoxybenzenes) AnnotationAssertion( "Any aromatic ether that consists of a benzene skeleton substituted with one or more methoxy groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxybenzene") AnnotationAssertion( "CHEBI:51683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxybenzenes") SubClassOf( ) SubClassOf( ) # Class: (enal) AnnotationAssertion( "An alpha,beta-unsaturated aldehyde of general formula R(1)R(2)C=CR(3)-CH=O in which the aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C3HOR3") AnnotationAssertion( "53.03940") AnnotationAssertion( "53.00274") AnnotationAssertion( "[H]C(=O)C(\\[*])=C(/[*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enals") AnnotationAssertion( "CHEBI:51688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enal") SubClassOf( ) SubClassOf( ) # Class: (enone) AnnotationAssertion( "An alpha,beta-unsaturated ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) in which the C=O function is conjugated to a C=C double bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C3OR4") AnnotationAssertion( "52.03150") AnnotationAssertion( "51.99491") AnnotationAssertion( "[*]\\C([*])=C(\\[*])C([*])=O") AnnotationAssertion( "Wikipedia:Enone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enones") AnnotationAssertion( "CHEBI:51689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enone") SubClassOf( ) SubClassOf( ) # Class: (enoate ester) AnnotationAssertion( "An alpha,beta-unsaturated carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C3O2R4") AnnotationAssertion( "68.03090") AnnotationAssertion( "67.98983") AnnotationAssertion( "[*]\\C([*])=C(\\[*])C(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enoate") AnnotationAssertion(Annotation( "ChEBI") "enoate esters") AnnotationAssertion(Annotation( "ChEBI") "enoates") AnnotationAssertion( "CHEBI:51702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enoate ester") SubClassOf( ) SubClassOf( ) # Class: (alpha,beta-unsaturated aldehyde) AnnotationAssertion( "An aldehyde of general formula R(1)R(2)C=CR(3)-CH=O or RC#C-CH=O in which the aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated aldehydes") AnnotationAssertion( "CHEBI:51718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,beta-unsaturated aldehyde") SubClassOf( ) # Class: (alpha,beta-unsaturated ketone) AnnotationAssertion( "A ketone of general formula R(1)R(2)C=CR(3)-C(=O)R(4) (R(4) =/= H) or R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the ketonic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated ketones") AnnotationAssertion( "CHEBI:51721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,beta-unsaturated ketone") SubClassOf( ) # Class: (ynone) AnnotationAssertion( "An alpha,beta-unsaturated ketone of general formula R(1)C#C-C(=O)R(2) (R(2) =/= H) in which the aldehydic C=O function is conjugated to a C#C triple bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C3OR2") AnnotationAssertion( "52.03150") AnnotationAssertion( "51.99491") AnnotationAssertion( "[*]C#CC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ynones") AnnotationAssertion( "CHEBI:51723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ynone") SubClassOf( ) SubClassOf( ) # Class: (cycloheptatriene) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycloheptatriene") SubClassOf( ) # Class: (alpha,beta-unsaturated carboxylic ester) AnnotationAssertion( "A carboxylic ester of general formula R(1)R(2)C=CR(3)-C(=O)OR(4) (R(4) =/= H) or R(1)C#C-C(=O)OR(2) (R(2) =/= H) in which the ester C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated carboxylic esters") AnnotationAssertion( "CHEBI:51737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,beta-unsaturated carboxylic ester") SubClassOf( ) # Class: (alpha,beta-unsaturated carboxylic acid amide) AnnotationAssertion( "A monocarboxylic amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) or R(1)C#C-C(=O)NR(2)R(3) in which the amide C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated amide") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated carboxamide") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated monocarboxylic acid amide") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated monocarboxylic acid amides") AnnotationAssertion( "CHEBI:51750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,beta-unsaturated carboxylic acid amide") SubClassOf( ) # Class: (enamide) AnnotationAssertion( "An alpha,beta-unsaturated carboxylic acid amide of general formula R(1)R(2)C=CR(3)-C(=O)NR(4)R(5) in which the amide C=O function is conjugated to a C=C double bond at the alpha,beta position.") AnnotationAssertion( "0") AnnotationAssertion( "C3NOR5") AnnotationAssertion( "66.03820") AnnotationAssertion( "65.99799") AnnotationAssertion( "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enamides") AnnotationAssertion( "CHEBI:51751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enamide") SubClassOf( ) SubClassOf( ) # Class: (azidocillin) AnnotationAssertion( "0") AnnotationAssertion( "C16H17N5O4S") AnnotationAssertion( "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "ODFHGIPNGIAMDK-NJBDSQKTSA-N") AnnotationAssertion( "375.40348") AnnotationAssertion( "375.10013") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17243-38-8") AnnotationAssertion( "DrugBank:DB08795") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:273") AnnotationAssertion( "Patent:GB940488") AnnotationAssertion( "Patent:US3293242") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "azidocillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "D-(-)-(alpha-azidobenzyl)penicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azidocilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "azidocilline") AnnotationAssertion(Annotation( "ChemIDplus") "azidocillinum") AnnotationAssertion( "CHEBI:51758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azidocillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azidocillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C16H16N5O4S") AnnotationAssertion( "InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/p-1/t9-,10-,11+,14-/m1/s1") AnnotationAssertion( "ODFHGIPNGIAMDK-NJBDSQKTSA-M") AnnotationAssertion( "374.39554") AnnotationAssertion( "374.09285") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(2R)-2-azido-2-phenylacetamido]penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azidocillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sultamicillin) AnnotationAssertion( "0") AnnotationAssertion( "C25H30N4O9S2") AnnotationAssertion( "InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1") AnnotationAssertion( "OPYGFNJSCUDTBT-PMLPCWDUSA-N") AnnotationAssertion( "594.65926") AnnotationAssertion( "594.14542") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8958037") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76497-13-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2539") AnnotationAssertion( "Patent:DE3018590") AnnotationAssertion( "Patent:US4244951") AnnotationAssertion( "Patent:ZA8001885") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl}oxy)methyl 2,2-dimethylpenam-3alpha-carboxylate 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "VD 1827") AnnotationAssertion(Annotation( "IUPAC") "[(2,2-dimethyl-1,1-dioxidopenam-3alpha-carbonyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "sultamicilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sultamicillin") AnnotationAssertion(Annotation( "ChemIDplus") "sultamicillinum") AnnotationAssertion( "CHEBI:51770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sultamicillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aminoacridines) AnnotationAssertion( "Acridines which are substituted in any position by one or more amino groups or substituted amino groups. Note that the term 'aminoacridine' is the International Prorietary Name (INN) for 9-aminoacridine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminoacridine") AnnotationAssertion( "CHEBI:51803") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminoacridines") SubClassOf( ) # Class: (imidocarb) AnnotationAssertion( "0") AnnotationAssertion( "C19H20N6O") AnnotationAssertion( "InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)") AnnotationAssertion( "SCEVFJUWLLRELN-UHFFFAOYSA-N") AnnotationAssertion( "348.40194") AnnotationAssertion( "348.16986") AnnotationAssertion( "O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:964732") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27885-92-3") AnnotationAssertion( "Patent:GB1007334") AnnotationAssertion( "Patent:US3338917") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidocarb") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidocarbe") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidocarbo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "imidocarbum") AnnotationAssertion( "CHEBI:51804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidocarb") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidurea) AnnotationAssertion( "0") AnnotationAssertion( "C11H16N8O8") AnnotationAssertion( "InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)") AnnotationAssertion( "ZCTXEAQXZGPWFG-UHFFFAOYSA-N") AnnotationAssertion( "388.29386") AnnotationAssertion( "388.10911") AnnotationAssertion( "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8731946") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:39236-46-9") AnnotationAssertion( "LINCS:LSM-5114") AnnotationAssertion( "Patent:US3248285") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N',N'''-methanediylbis{1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Germall 115") AnnotationAssertion(Annotation( "ChemIDplus") "N,N''-methylenebis(N'-(3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)urea)") AnnotationAssertion(Annotation( "ChemIDplus") "imidazolidinyl urea") AnnotationAssertion(Annotation( "ChemIDplus") "methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)") AnnotationAssertion( "CHEBI:51805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidurea") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ticarcillin(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C15H14N2O6S2") AnnotationAssertion( "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1") AnnotationAssertion( "OHKOGUYZJXTSFX-KZFFXBSXSA-L") AnnotationAssertion( "382.41354") AnnotationAssertion( "382.03043") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C([O-])=O)c1ccsc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5780670") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-carboxylato-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ticarcillin(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alverine) AnnotationAssertion( "A tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C20H27N") AnnotationAssertion( "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3") AnnotationAssertion( "ZPFXAOWNKLFJDN-UHFFFAOYSA-N") AnnotationAssertion( "281.43510") AnnotationAssertion( "281.21435") AnnotationAssertion( "CCN(CCCc1ccccc1)CCCc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2856783") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150-59-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:150-59-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:150-59-4") AnnotationAssertion( "DrugBank:DB01616") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:142") AnnotationAssertion( "KEGG:D07440") AnnotationAssertion( "LINCS:LSM-3988") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Bis(gamma-phenylpropyl)ethylamine") AnnotationAssertion(Annotation( "DrugBank") "Di(phenylpropyl)ethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Bis(3-phenylpropyl)ethylamine") AnnotationAssertion(Annotation( "DrugBank") "N-Ethyl-3,3'-diphenyldipropylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine") AnnotationAssertion(Annotation( "DrugBank") "N-Ethyl-N-(3-phenylpropyl)benzenepropanamine") AnnotationAssertion(Annotation( "DrugBank") "Phenopropamine") AnnotationAssertion(Annotation( "DrugBank") "Phenpropamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "alverina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alverine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "alverinum") AnnotationAssertion( "CHEBI:518413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alverine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylphenidate(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C14H20NO2") AnnotationAssertion( "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1") AnnotationAssertion( "DUGOZIWVEXMGBE-UHFFFAOYSA-O") AnnotationAssertion( "234.31414") AnnotationAssertion( "234.14886") AnnotationAssertion( "COC(=O)C(C1CCCC[NH2+]1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-methoxy-2-oxo-1-phenylethyl)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylphenidate(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl (S)-phenyl[(S)-piperidin-2-yl]acetate) AnnotationAssertion( "A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have S configuration. It is the inactive enantiomer in the racemic drug methylphenidate.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19NO2") AnnotationAssertion( "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1") AnnotationAssertion( "DUGOZIWVEXMGBE-STQMWFEESA-N") AnnotationAssertion( "233.30620") AnnotationAssertion( "233.14158") AnnotationAssertion( "COC(=O)[C@H]([C@@H]1CCCCN1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6116308") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate") AnnotationAssertion( "CHEBI:51857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl (S)-phenyl[(S)-piperidin-2-yl]acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexmethylphenidate) AnnotationAssertion( "A methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19NO2") AnnotationAssertion( "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1") AnnotationAssertion( "DUGOZIWVEXMGBE-CHWSQXEVSA-N") AnnotationAssertion( "233.30620") AnnotationAssertion( "233.14158") AnnotationAssertion( "COC(=O)[C@@H]([C@H]1CCCCN1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6116309") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40431-64-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:836") AnnotationAssertion( "Wikipedia:Dexmethylphenidate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-threo-methylphenidate") AnnotationAssertion(Annotation( "ChemIDplus") "d-threo-methylphenidate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexmethylphenidate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexmethylphenidatum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexmetilfenidato") AnnotationAssertion(Annotation( "ChEBI") "methyl (R)-phenyl[(R)-piperidin-2-yl]acetate") AnnotationAssertion( "CHEBI:51860") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexmethylphenidate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azlocillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C20H22N5O6S") AnnotationAssertion( "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-1/t11-,12-,13+,16-/m1/s1") AnnotationAssertion( "JTWOMNBEOCYFNV-NFFDBFGFSA-M") AnnotationAssertion( "460.48478") AnnotationAssertion( "460.12963") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5683653") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azlocillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl ketone) AnnotationAssertion( "A ketone of formula RC(=O)CH3 (R =/= H).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methyl ketones") AnnotationAssertion( "CHEBI:51867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl ketone") SubClassOf( ) # Class: (sulfamides) AnnotationAssertion( "Compounds where two amino groups are bound to an SO2 unit.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamides") SubClassOf( ) # Class: (carbenicillin(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C17H16N2O6S") AnnotationAssertion( "InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-2/t9?,10-,11+,14-/m1/s1") AnnotationAssertion( "FPPNZSSZRUTDAP-UWFZAAFLSA-L") AnnotationAssertion( "376.38482") AnnotationAssertion( "376.07400") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C([O-])=O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5394984") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbenicillin(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heterohexacyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heterohexacyclic compounds") AnnotationAssertion( "CHEBI:51914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterohexacyclic compound") SubClassOf( ) # Class: (formamidines) AnnotationAssertion( "Amidines with the general formula R(1)N=CHNR(2)R(3) (R(1), R(2), R(3) can be H).") AnnotationAssertion( "0") AnnotationAssertion( "CHN2R3") AnnotationAssertion( "41.03200") AnnotationAssertion( "41.01397") AnnotationAssertion( "[H]C(=N[*])N([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:51917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formamidines") SubClassOf( ) # Class: (nafcillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C21H21N2O5S") AnnotationAssertion( "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1") AnnotationAssertion( "GPXLMGHLHQJAGZ-JTDSTZFVSA-M") AnnotationAssertion( "413.46792") AnnotationAssertion( "413.11767") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4279301") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:51918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nafcillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (furazolidone) AnnotationAssertion( "A member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera.") AnnotationAssertion( "0") AnnotationAssertion( "C8H7N3O5") AnnotationAssertion( "InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2") AnnotationAssertion( "PLHJDBGFXBMTGZ-UHFFFAOYSA-N") AnnotationAssertion( "225.15830") AnnotationAssertion( "225.03857") AnnotationAssertion( "[O-][N+](=O)c1ccc(C=NN2CCOC2=O)o1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:384794") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-45-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:67-45-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-45-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:67-45-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-45-8") AnnotationAssertion( "DrugBank:DB00614") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1257") AnnotationAssertion( "HMDB:HMDB0014752") AnnotationAssertion( "KEGG:C07999") AnnotationAssertion( "KEGG:D00830") AnnotationAssertion( "LINCS:LSM-6543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10735922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14500876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15666977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16225499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21817887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22024820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22221615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22228494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22249086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22260837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22759325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22829809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22868168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22877600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23112108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23151414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23153221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23279258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23285433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23376004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23403439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23418857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23461927") AnnotationAssertion( "Patent:GB735136") AnnotationAssertion( "Patent:US2742462") AnnotationAssertion( "Patent:US2759931") AnnotationAssertion( "Patent:US2927110") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:384794") AnnotationAssertion( "Wikipedia:Furazolidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Furazolidone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(5'-Nitrofurfuralamino)-2-oxazolidone") AnnotationAssertion(Annotation( "ChemIDplus") "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone") AnnotationAssertion(Annotation( "ChemIDplus") "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone") AnnotationAssertion(Annotation( "ChemIDplus") "3-[(5-Nitrofurylidene)amino]-2-oxazolidone") AnnotationAssertion(Annotation( "ChemIDplus") "3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine") AnnotationAssertion(Annotation( "ChEBI") "FZL") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furazolidona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Furazolidonum") AnnotationAssertion(Annotation( "KEGG_DRUG") "Furoxone") AnnotationAssertion(Annotation( "ChemIDplus") "N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone") AnnotationAssertion(Annotation( "ChemIDplus") "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one") AnnotationAssertion(Annotation( "DrugBank") "Nitrofurazolidone") AnnotationAssertion(Annotation( "DrugBank") "Nitrofurazolidonum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "furazolidone") AnnotationAssertion( "CHEBI:5195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "furazolidone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic polycyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic polycyclic compounds") AnnotationAssertion( "CHEBI:51958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic polycyclic compound") SubClassOf( ) SubClassOf( ) # Class: (organic tricyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic tricyclic compounds") AnnotationAssertion( "CHEBI:51959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic tricyclic compound") SubClassOf( ) # Class: (oxonium betaine) AnnotationAssertion( "Neutral molecules having charge-separated forms with an oxonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxonium betaines") AnnotationAssertion( "CHEBI:51978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxonium betaine") SubClassOf( ) # Class: (chlorphenamine) AnnotationAssertion( "A tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19ClN2") AnnotationAssertion( "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3") AnnotationAssertion( "SOYKEARSMXGVTM-UHFFFAOYSA-N") AnnotationAssertion( "274.78800") AnnotationAssertion( "274.12368") AnnotationAssertion( "CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion( "CHEBI:3644") AnnotationAssertion( "CHEBI:52008") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:87362") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:132-22-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:132-22-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:132-22-9") AnnotationAssertion(Annotation( "SUBMITTER") "DrugBank:DB01114") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:616") AnnotationAssertion( "HMDB:HMDB0001944") AnnotationAssertion( "KEGG:C06905") AnnotationAssertion( "KEGG:D07398") AnnotationAssertion( "LINCS:LSM-1263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11284026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16119587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16413139") AnnotationAssertion( "Patent:US2567245") AnnotationAssertion( "Patent:US2676964") AnnotationAssertion( "Patent:US2766174") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:87362") AnnotationAssertion( "Wikipedia:Chlorpheniramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorphenamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine") AnnotationAssertion(Annotation( "ChEBI") "Chlorphenamin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorpheniramine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Clofeniramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Haynon") AnnotationAssertion(Annotation( "ChemIDplus") "chlorophenylpyridamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "chlorphenamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorphenamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorphenaminum") AnnotationAssertion(Annotation( "ChemIDplus") "chlorpheniraminum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorfenamina") AnnotationAssertion(Annotation( "ChemIDplus") "clorfeniramina") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine") AnnotationAssertion( "CHEBI:52010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorphenamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levochlorpheniramine) AnnotationAssertion( "0") AnnotationAssertion( "C16H19ClN2") AnnotationAssertion( "InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m1/s1") AnnotationAssertion( "SOYKEARSMXGVTM-OAHLLOKOSA-N") AnnotationAssertion( "274.78800") AnnotationAssertion( "274.12368") AnnotationAssertion( "CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7570195") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:87361") AnnotationAssertion( "LINCS:LSM-4008") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-chlorpheniramine") AnnotationAssertion(Annotation( "ChEBI") "l-chlorpheniramine") AnnotationAssertion( "CHEBI:52013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levochlorpheniramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicloxacillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C19H16Cl2N3O5S") AnnotationAssertion( "InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1") AnnotationAssertion( "YFAGHNZHGGCZAX-JKIFEVAISA-M") AnnotationAssertion( "469.31800") AnnotationAssertion( "468.01932") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4773354") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carboxamido}-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:52017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicloxacillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flucloxacillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C19H16ClFN3O5S") AnnotationAssertion( "InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-1/t13-,14+,17-/m1/s1") AnnotationAssertion( "UIOFUWFRIANQPC-JKIFEVAISA-M") AnnotationAssertion( "452.86400") AnnotationAssertion( "452.04887") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5397371") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-({[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:52037") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flucloxacillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eosin YS dye) AnnotationAssertion( "An organic sodium salt that is 2',4',5',7'-tetrabromofluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions.") AnnotationAssertion( "0") AnnotationAssertion( "C20H6Br4Na2O5") AnnotationAssertion( "InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2") AnnotationAssertion( "SEACYXSIPDVVMV-UHFFFAOYSA-L") AnnotationAssertion( "691.85400") AnnotationAssertion( "687.67441") AnnotationAssertion( "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3586809") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17372-87-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24699920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24991248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25441927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25829234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25977716") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3586809") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2',4',5',7'-Tetrabromo-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9-'-(9H)xanthen)-3-one, disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Acid red 87") AnnotationAssertion(Annotation( "ChemIDplus") "Bromoeosine") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 45380") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Acid Red 87") AnnotationAssertion(Annotation( "ChEBI") "CI 45380") AnnotationAssertion(Annotation( "ChemIDplus") "CI 45380 (Na salt)") AnnotationAssertion(Annotation( "ChemIDplus") "D and C Red No. 22") AnnotationAssertion(Annotation( "ChemIDplus") "D&C Red No. 22") AnnotationAssertion(Annotation( "ChemIDplus") "Eosin Y") AnnotationAssertion(Annotation( "ChEBI") "Eosin Y ws") AnnotationAssertion(Annotation( "ChemIDplus") "Eosin Yellowish") AnnotationAssertion(Annotation( "ChemIDplus") "Eosine G") AnnotationAssertion(Annotation( "ChemIDplus") "Eosine Yellowish") AnnotationAssertion(Annotation( "ChemIDplus") "Tetrabromofluorescein") AnnotationAssertion(Annotation( "ChemIDplus") "sodium eosinate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium eosine") AnnotationAssertion(Annotation( "ChEBI") "water soluble eosin") AnnotationAssertion(Annotation( "ChEBI") "water-soluble eosin") AnnotationAssertion( "CHEBI:52053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eosin YS dye") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methoxyfurocoumarin) AnnotationAssertion( "A furanocoumarin which bears a methoxy group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C12H3O4R5") AnnotationAssertion( "211.150") AnnotationAssertion( "211.00313") AnnotationAssertion( "O1C2=C(C=3OC(C(=C(C3C(=C2C(=C1*)*)OC)*)*)=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "5-methoxyfuranocoumarin") AnnotationAssertion(Annotation( "SUBMITTER") "5-methoxyfuranocoumarins") AnnotationAssertion(Annotation( "SUBMITTER") "5-methoxyfurocoumarins") AnnotationAssertion(Annotation( "UniProt") "a 5-methoxyfurocoumarin") AnnotationAssertion(Annotation( "SUBMITTER") "an 5-methoxyfurocoumarin") AnnotationAssertion( "CHEBI:52061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methoxyfurocoumarin") SubClassOf( ) # Class: (methicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C17H19N2O6S") AnnotationAssertion( "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15-/m1/s1") AnnotationAssertion( "RJQXTJLFIWVMTO-TYNCELHUSA-M") AnnotationAssertion( "379.40800") AnnotationAssertion( "379.09693") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4770226") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "6beta-(2,6-dimethoxybenzamido)penicillanate") AnnotationAssertion( "CHEBI:52064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methicillin sodium) AnnotationAssertion( "0") AnnotationAssertion( "C17H19N2NaO6S") AnnotationAssertion( "C17H19N2O6S.Na") AnnotationAssertion( "InChI=1S/C17H20N2O6S.Na/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);/q;+1/p-1/t11-,12+,15-;/m1./s1") AnnotationAssertion( "MGFZNWDWOKASQZ-UMLIZJHQSA-M") AnnotationAssertion( "402.39700") AnnotationAssertion( "402.08615") AnnotationAssertion( "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4778015") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:132-92-3") AnnotationAssertion( "Patent:US2951839") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium 6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Dimocillin sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Methicillin sodium anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Meticillin sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Meticillin sodium salt") AnnotationAssertion(Annotation( "IUPAC") "sodium (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate") AnnotationAssertion( "CHEBI:52065") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methicillin sodium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mezlocillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C21H24N5O8S2") AnnotationAssertion( "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17-/m1/s1") AnnotationAssertion( "YPBATNHYBCGSSN-VWPFQQQWSA-M") AnnotationAssertion( "538.57400") AnnotationAssertion( "538.10718") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6049324") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate") AnnotationAssertion( "CHEBI:52066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mezlocillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextran) AnnotationAssertion( "A (1->6)-alpha-D-glucan which has extra branching consisting of (1->2), (1->3) or (1->4) linkages.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-54-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9004-54-0") AnnotationAssertion( "KEGG:C00372") AnnotationAssertion( "KEGG:D00060") AnnotationAssertion( "KEGG:D06541") AnnotationAssertion( "KEGG:G10502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8154046") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,6-alpha-D-Glucosyl)m") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,6-alpha-D-Glucosyl)m+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,6-alpha-D-Glucosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,6-alpha-D-Glucosyl)n+1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,6-alpha-D-Glucan") AnnotationAssertion(Annotation( "ChemIDplus") "Dextran 40") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dextran 40") AnnotationAssertion(Annotation( "ChemIDplus") "Dextran 70") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dextran 70") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dextran 75") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dextran") AnnotationAssertion(Annotation( "ChEBI") "dextrane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextrano") AnnotationAssertion(Annotation( "ChEBI") "dextrans") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextranum") AnnotationAssertion( "CHEBI:52071") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextran") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flufenamate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of flufenamic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H9F3NO2") AnnotationAssertion( "InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1") AnnotationAssertion( "LPEPZBJOKDYZAD-UHFFFAOYSA-M") AnnotationAssertion( "280.22200") AnnotationAssertion( "280.05909") AnnotationAssertion( "[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4012673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7093245") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5981335") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[3-(trifluoromethyl)phenyl]amino}benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(3-(trifluoromethyl)phenylamino)benzoate") AnnotationAssertion( "CHEBI:520819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flufenamate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxide) AnnotationAssertion( "An organic anion that is the conjugate base of methanol.") AnnotationAssertion( "-1") AnnotationAssertion( "CH3O") AnnotationAssertion( "InChI=1S/CH3O/c1-2/h1H3/q-1") AnnotationAssertion( "NBTOZLQBSIZIKS-UHFFFAOYSA-N") AnnotationAssertion( "31.03390") AnnotationAssertion( "31.01894") AnnotationAssertion( "C[O-]") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1839368") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxide ion") AnnotationAssertion( "CHEBI:52090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethoxide) AnnotationAssertion( "An organic anion that is the conjugate base of ethanol.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H5O") AnnotationAssertion( "InChI=1S/C2H5O/c1-2-3/h2H2,1H3/q-1") AnnotationAssertion( "HHFAWKCIHAUFRX-UHFFFAOYSA-N") AnnotationAssertion( "45.06050") AnnotationAssertion( "45.03459") AnnotationAssertion( "CC[O-]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1839415") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1839415") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethoxy anion") AnnotationAssertion( "CHEBI:52092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethoxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (almotriptan) AnnotationAssertion( "An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H25N3O2S") AnnotationAssertion( "InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3") AnnotationAssertion( "WKEMJKQOLOHJLZ-UHFFFAOYSA-N") AnnotationAssertion( "335.46400") AnnotationAssertion( "335.16675") AnnotationAssertion( "CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8789271") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154323-57-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:154323-57-6") AnnotationAssertion( "DrugBank:DB00918") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:128") AnnotationAssertion( "KEGG:D02824") AnnotationAssertion( "LINCS:LSM-25659") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion( "Patent:US5565447") AnnotationAssertion( "Patent:WO942460") AnnotationAssertion( "Wikipedia:Almotriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-{5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl}ethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "almotriptan") AnnotationAssertion( "CHEBI:520985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "almotriptan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-(butylamino)benzoic acid) AnnotationAssertion( "4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO2") AnnotationAssertion( "InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)") AnnotationAssertion( "YCCRFDDXAVMSLM-UHFFFAOYSA-N") AnnotationAssertion( "193.24230") AnnotationAssertion( "193.11028") AnnotationAssertion( "CCCCNc1ccc(cc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2803521") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4740-24-3") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17300161") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(butylamino)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(N-butylamino)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-n-butylaminobenzoic acid") AnnotationAssertion(Annotation( "ChEMBL") "butyl-para-aminobenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-(butylamino)benzoic acid") AnnotationAssertion( "CHEBI:521021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-(butylamino)benzoic acid") SubClassOf( ) # Class: (dutasteride) AnnotationAssertion( "An aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland.") AnnotationAssertion( "0") AnnotationAssertion( "C27H30F6N2O2") AnnotationAssertion( "InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1") AnnotationAssertion( "JWJOTENAMICLJG-QWBYCMEYSA-N") AnnotationAssertion( "528.531") AnnotationAssertion( "528.22115") AnnotationAssertion( "C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7401530") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:164656-23-9") AnnotationAssertion( "DrugBank:DB01126") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:973") AnnotationAssertion( "KEGG:D03820") AnnotationAssertion( "Patent:WO9507927") AnnotationAssertion( "Wikipedia:Dutasteride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5alpha,17beta)-N-(2,5-bis(trifluoromethyl)phenyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxy-2',5'-xylidide") AnnotationAssertion( "CHEBI:521033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dutasteride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic lithium salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic lithium salt") SubClassOf( ) # Class: ((R)-fenfluramine) AnnotationAssertion( "The R-enantiomer of fenfluramine.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16F3N") AnnotationAssertion( "InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1") AnnotationAssertion( "DBGIVFWFUFKIQN-SECBINFHSA-N") AnnotationAssertion( "231.25730") AnnotationAssertion( "231.12348") AnnotationAssertion( "CCN[C@H](C)Cc1cccc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4783711") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37577-24-5") AnnotationAssertion( "DrugBank:DB01191") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion( "Patent:US3198834") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-fenfluramine") AnnotationAssertion(Annotation( "ChEBI") "(R)-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "(R)-fenfluramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofenfluramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofenfluramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofenfluraminum") AnnotationAssertion( "CHEBI:521051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-fenfluramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxacillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C19H18N3O5S") AnnotationAssertion( "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-1/t13-,14+,17-/m1/s1") AnnotationAssertion( "UWYHMGVUTGAWSP-JKIFEVAISA-M") AnnotationAssertion( "400.42800") AnnotationAssertion( "400.09727") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4278284") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate") AnnotationAssertion( "CHEBI:52132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxacillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzylpenicillin clemizole) AnnotationAssertion( "0") AnnotationAssertion( "C16H17N2O4S.C19H21ClN3") AnnotationAssertion( "C35H38ClN5O4S") AnnotationAssertion( "InChI=1S/C19H20ClN3.C16H18N2O4S/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h1-2,5-10H,3-4,11-14H2;3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t;11-,12+,14-/m.1/s1") AnnotationAssertion( "GKPMEGXMKPQRTN-CBDIPHIASA-N") AnnotationAssertion( "660.22500") AnnotationAssertion( "659.23330") AnnotationAssertion( "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3895335") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6011-39-8") AnnotationAssertion( "KEGG:D07712") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "Clemizole penicillin") AnnotationAssertion(Annotation( "ChemIDplus") "Clemizolpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizol-penicilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizole penicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizole penicilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizolum penicillinum") AnnotationAssertion(Annotation( "ChEBI") "penicillin G clemizole") AnnotationAssertion( "CHEBI:52139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzylpenicillin clemizole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clemizole) AnnotationAssertion( "A member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20ClN3") AnnotationAssertion( "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2") AnnotationAssertion( "CJXAEXPPLWQRFR-UHFFFAOYSA-N") AnnotationAssertion( "325.83500") AnnotationAssertion( "325.13458") AnnotationAssertion( "Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc23)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:323050") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:442-52-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:442-52-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:672") AnnotationAssertion( "LINCS:LSM-5225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10759334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23143674") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:323050") AnnotationAssertion( "Wikipedia:Clemizole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Depocural") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Lergopenin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clemizolum") AnnotationAssertion( "CHEBI:52140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clemizole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clemizole(1+)) AnnotationAssertion( "+1") AnnotationAssertion( "C19H21ClN3") AnnotationAssertion( "InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2/p+1") AnnotationAssertion( "CJXAEXPPLWQRFR-UHFFFAOYSA-O") AnnotationAssertion( "326.84300") AnnotationAssertion( "326.14185") AnnotationAssertion( "Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[1-(4-chlorobenzyl)-1H-benzimidazol-2-yl]methyl}pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clemizole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clemizole(1+) salt) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "clemizole(1+) salts") AnnotationAssertion( "CHEBI:52147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clemizole(1+) salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-diethylaminoethanol) AnnotationAssertion( "A member of the class of ethanolamines that is aminoethanol in which the hydrogens of the amino group are replaced by ethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C6H15NO") AnnotationAssertion( "InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3") AnnotationAssertion( "BFSVOASYOCHEOV-UHFFFAOYSA-N") AnnotationAssertion( "117.18940") AnnotationAssertion( "117.11536") AnnotationAssertion( "CCN(CC)CCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:741863") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-37-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-37-8") AnnotationAssertion( "HMDB:HMDB0033971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22325017") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:741863") AnnotationAssertion( "Wikipedia:2-Diethylaminoethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DEAE") AnnotationAssertion(Annotation( "ChemIDplus") "Diethyl(2-hydroxyethyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") "Diethylaminoethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Diethyl-2-aminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-Diethylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-diethyl-N-(beta-hydroxyethyl)amine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(diethylamino)ethyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-hydroxytriethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "diethylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "diethylmonoethanolamine") AnnotationAssertion( "CHEBI:52153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-diethylaminoethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heteroheptacyclic compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heteroheptacyclic compound") SubClassOf( ) # Class: (procaine(1+)) AnnotationAssertion( "An organic cation that is the monoprotonated form of procaine.") AnnotationAssertion( "+1") AnnotationAssertion( "C13H21N2O2") AnnotationAssertion( "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1") AnnotationAssertion( "MFDFERRIHVXMIY-UHFFFAOYSA-O") AnnotationAssertion( "237.31800") AnnotationAssertion( "237.15975") AnnotationAssertion( "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3674525") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3674525") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-amino-benzoic acid 2-diethylammonio-ethyl ester monocation") AnnotationAssertion( "CHEBI:52160") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procaine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nilotinib) AnnotationAssertion( "0") AnnotationAssertion( "C28H22F3N7O") AnnotationAssertion( "InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)") AnnotationAssertion( "HHZIURLSWUIHRB-UHFFFAOYSA-N") AnnotationAssertion( "529.51580") AnnotationAssertion( "529.18379") AnnotationAssertion( "Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:641571-10-0") AnnotationAssertion( "DrugBank:DB04868") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1932") AnnotationAssertion( "KEGG:D08953") AnnotationAssertion( "LINCS:LSM-1099") AnnotationAssertion( "Wikipedia:Nilotinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide") AnnotationAssertion(Annotation( "UniProt") "nilotinib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AMN 107") AnnotationAssertion(Annotation( "ChemIDplus") "AMN107") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nilotinib") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "nilotinibum") AnnotationAssertion( "CHEBI:52172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nilotinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-substituted porphyrin) AnnotationAssertion( "A porphyrin compound which is substituted via the pyrrole groups in the porphyrin ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-substituted porphyrins") AnnotationAssertion( "CHEBI:52187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-substituted porphyrin") SubClassOf( ) # Class: (biochemical role) AnnotationAssertion( "A biological role played by the molecular entity or part thereof within a biochemical context.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biochemical role") SubClassOf( ) # Class: (biophysical role) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52208") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biophysical role") SubClassOf( ) # Class: (aetiopathogenetic role) AnnotationAssertion( "A role played by the molecular entity or part thereof which causes the development of a pathological process.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "etiopathogenetic agent") AnnotationAssertion(Annotation( "ChEBI") "etiopathogenetic role") AnnotationAssertion( "CHEBI:52209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aetiopathogenetic role") SubClassOf( ) # Class: (pharmacological role) AnnotationAssertion( "A biological role which describes how a drug interacts within a biological system and how the interactions affect its medicinal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52210") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pharmacological role") SubClassOf( ) # Class: (physiological role) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "physiological role") SubClassOf( ) # Class: (ligand) AnnotationAssertion( "Any molecule or ion capable of binding to a central metal atom to form coordination complexes.") AnnotationAssertion( "Wikipedia:Ligand") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ligands") AnnotationAssertion( "CHEBI:52214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ligand") SubClassOf( ) # Class: (photochemical role) AnnotationAssertion( "A chemical role played by the molecular entity or part thereof in a photochemical process.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "photochemical roles") AnnotationAssertion( "CHEBI:52215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "photochemical role") SubClassOf( ) # Class: (pharmaceutical) AnnotationAssertion( "Any substance introduced into a living organism with therapeutic or diagnostic purpose.") AnnotationAssertion( "CHEBI:33293") AnnotationAssertion( "CHEBI:33294") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "farmaco") AnnotationAssertion(Annotation( "ChEBI") "medicament") AnnotationAssertion(Annotation( "ChEBI") "pharmaceuticals") AnnotationAssertion( "CHEBI:52217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pharmaceutical") SubClassOf( ) # Class: (rose bengal) AnnotationAssertion( "An organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C20H2Cl4I4K2O5") AnnotationAssertion( "InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2") AnnotationAssertion( "AZJPTIGZZTZIDR-UHFFFAOYSA-L") AnnotationAssertion( "1049.85300") AnnotationAssertion( "1047.41093") AnnotationAssertion( "[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12") AnnotationAssertion( "CHEBI:87199") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4121962") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11121-48-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25457982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25724798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25954827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26117192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26131664") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4121962") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipotassium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Acid red 94") AnnotationAssertion(Annotation( "ChemIDplus") "Bengal rose") AnnotationAssertion(Annotation( "ChEBI") "C.I. 45440") AnnotationAssertion(Annotation( "ChemIDplus") "Red No. 105") AnnotationAssertion(Annotation( "ChemIDplus") "Rose bengale") AnnotationAssertion( "CHEBI:52261") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rose bengal") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7-hydroxyflavonol) AnnotationAssertion( "Any flavonol carrying a 7-hydroxy substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C15H3O4R7") AnnotationAssertion( "247.182") AnnotationAssertion( "247.00313") AnnotationAssertion( "C1(=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C(=C3*)*)*)*)*)*)O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7-hydroxy-flavonols") AnnotationAssertion(Annotation( "UniProt") "a 7-O-hydroxy-flavonol") AnnotationAssertion( "CHEBI:52267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-hydroxyflavonol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mitogen) AnnotationAssertion( "A chemical substance that encourages a cell to commence cell division, triggering mitosis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mitogens") AnnotationAssertion( "CHEBI:52290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mitogen") SubClassOf( ) # Class: (rhodamine B) AnnotationAssertion( "An organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome.") AnnotationAssertion( "0") AnnotationAssertion( "C28H31ClN2O3") AnnotationAssertion( "InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H") AnnotationAssertion( "PYWVYCXTNDRMGF-UHFFFAOYSA-N") AnnotationAssertion( "479.01000") AnnotationAssertion( "478.20232") AnnotationAssertion( "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81-88-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81-88-9") AnnotationAssertion( "KEGG:C19517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12038137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16857766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25240956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25308672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25383763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25633643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25702995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25839973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26041175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26179418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26196932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26369164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8648087") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22746909") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acid Brilliant Pink B") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Rose Extract") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Rose Red") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Violet 10") AnnotationAssertion(Annotation( "ChemIDplus") "Basonyl Red 545") AnnotationAssertion(Annotation( "ChemIDplus") "Brilliant Pink B") AnnotationAssertion(Annotation( "ChEBI") "C.I. 45170") AnnotationAssertion(Annotation( "ChemIDplus") "Calcozine Red BX") AnnotationAssertion(Annotation( "ChemIDplus") "Edicol Suppa Rose BS") AnnotationAssertion(Annotation( "ChemIDplus") "Rheonine B") AnnotationAssertion(Annotation( "ChemIDplus") "Symulex Magenta F") AnnotationAssertion(Annotation( "ChemIDplus") "Tetraethylrhodamine") AnnotationAssertion(Annotation( "ChemIDplus") "Violet zasadita 10") AnnotationAssertion( "CHEBI:52334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rhodamine B") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorine dioxide) AnnotationAssertion( "0") AnnotationAssertion( "ClO2") AnnotationAssertion( "67.452") AnnotationAssertion( "66.95868") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxygen chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "ClO2(.)") AnnotationAssertion( "CHEBI:52357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorine dioxide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2-dioleoyl-sn-glycero-3-phosphocholine(1+)) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl.") AnnotationAssertion( "+1") AnnotationAssertion( "C44H85NO8P") AnnotationAssertion( "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1") AnnotationAssertion( "SNKAWJBJQDLSFF-NVKMUCNASA-O") AnnotationAssertion( "787.12140") AnnotationAssertion( "786.60073") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC") AnnotationAssertion( "CHEBI:44732") AnnotationAssertion( "CHEBI:52319") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4116727") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01010890") AnnotationAssertion( "PDBeChem:PCW") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10936025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1602135") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2-Dioleoyl-L-alpha-lecithin") AnnotationAssertion(Annotation( "ChEBI") "1,2-dioleoyl-L-alpha-phosphatidylcholine") AnnotationAssertion(Annotation( "ChEBI") "DOPC") AnnotationAssertion(Annotation( "LIPID_MAPS") "Dioleoyl phosphatidylcholine") AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(18:1/18:1)") AnnotationAssertion(Annotation( "ChEBI") "dioleoyllecithin") AnnotationAssertion( "CHEBI:52360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-dioleoyl-sn-glycero-3-phosphocholine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ortho-fused heteroarene) AnnotationAssertion( "An ortho-fused compound in which at least one of the rings contains at least one heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ortho-fused heteroarenes") AnnotationAssertion( "CHEBI:52362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ortho-fused heteroarene") SubClassOf( ) SubClassOf( ) # Class: (oxyketone) AnnotationAssertion( "A compound with the general formula R2C=O (R=/=H) where one or more of the R groups contains an oxy (-O-) group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxyketones") AnnotationAssertion( "CHEBI:52395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxyketone") SubClassOf( ) # Class: (alpha-oxyketone) AnnotationAssertion( "An oxyketone with the general formula R2C(=O) (R=/=H) where one or more of the R groups contains an oxy (-O-) group and the oxy and carbonyl groups are bonded to the same carbon atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-oxyketones") AnnotationAssertion( "CHEBI:52396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-oxyketone") SubClassOf( ) # Class: (EC 3.2.1.* (glycosidase) inhibitor) AnnotationAssertion( "An EC 3.2.* (glycosylase) inhibitor that interferes with the action of any glycosidase (i.e. enzymes hydrolysing O- and S-glycosyl compounds, EC 3.2.1.*).") AnnotationAssertion( "CHEBI:76776") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.* (glycosidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosidase (EC 3.2.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosidase (EC 3.2.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycoside hydrolase inhibitors") AnnotationAssertion( "CHEBI:52424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.2.1.* (glycosidase) inhibitor") SubClassOf( ) # Class: (EC 3.2.1.18 (exo-alpha-sialidase) inhibitor) AnnotationAssertion( "An antiviral drug targeted at influenza viruses. Its mode of action consists of blocking the function of the viral neuraminidase protein (EC 3.2.1.18), thus preventing the virus from budding from the host cell.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.18 (exo-alpha-sialidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.18 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.18 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "N-acylneuraminate glycohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-acylneuraminate glycohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylneuraminidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylneuraminidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetylneuraminyl hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetylneuraminyl hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-neuraminidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-neuraminidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "exo-alpha-sialidase (EC 3.2.1.18) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "exo-alpha-sialidase (EC 3.2.1.18) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "exo-alpha-sialidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "exo-alpha-sialidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "neuraminidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "neuraminidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sialidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sialidase inhibitors") AnnotationAssertion( "CHEBI:52425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.2.1.18 (exo-alpha-sialidase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (phenethicillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2O5S") AnnotationAssertion( "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1") AnnotationAssertion( "NONJJLVGHLVQQM-JHXYUMNGSA-N") AnnotationAssertion( "364.41600") AnnotationAssertion( "364.10929") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1091754") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-55-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2124") AnnotationAssertion( "LINCS:LSM-15176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1091754") AnnotationAssertion( "Wikipedia:Pheneticillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Feneticilina") AnnotationAssertion(Annotation( "ChemIDplus") "Pheneticillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pheneticilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pheneticillinum") AnnotationAssertion(Annotation( "ChEBI") "penicillin B") AnnotationAssertion(Annotation( "ChEBI") "phenoxypropylpenicillin") AnnotationAssertion( "CHEBI:52427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenethicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenethicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C17H19N2O5S") AnnotationAssertion( "InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-1/t9?,11-,12+,15-/m1/s1") AnnotationAssertion( "NONJJLVGHLVQQM-JHXYUMNGSA-M") AnnotationAssertion( "363.40800") AnnotationAssertion( "363.10202") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5405596") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "pheneticillin(1-)") AnnotationAssertion( "CHEBI:52428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenethicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propicillin) AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2O5S") AnnotationAssertion( "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1") AnnotationAssertion( "HOCWPKXKMNXINF-XQERAMJGSA-N") AnnotationAssertion( "378.44300") AnnotationAssertion( "378.12494") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1092883") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:551-27-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2297") AnnotationAssertion( "Patent:GB877120") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propicilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propicillin") AnnotationAssertion(Annotation( "ChemIDplus") "propicilline") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "propicillinum") AnnotationAssertion( "CHEBI:52429") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propicillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperacillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C23H26N5O7S") AnnotationAssertion( "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-1/t13-,14-,15+,20-/m1/s1") AnnotationAssertion( "IVBHGBMCVLDMKU-GXNBUGAJSA-M") AnnotationAssertion( "516.54700") AnnotationAssertion( "516.15584") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5369991") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperacillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propicillin(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C18H21N2O5S") AnnotationAssertion( "InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/p-1/t11?,12-,13+,16-/m1/s1") AnnotationAssertion( "HOCWPKXKMNXINF-XQERAMJGSA-M") AnnotationAssertion( "377.43500") AnnotationAssertion( "377.11767") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5405732") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-phenoxybutanamido)-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxybutanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "CHEBI:52435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propicillin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefmetazole(1-)) AnnotationAssertion( "-1") AnnotationAssertion( "C15H16N7O5S3") AnnotationAssertion( "InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1/t13-,15+/m1/s1") AnnotationAssertion( "SNBUBQHDYVFSQF-HIFRSBDPSA-M") AnnotationAssertion( "470.52600") AnnotationAssertion( "470.03805") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5406422") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(cyanomethyl)sulfanyl]acetamido}-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:52439") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefmetazole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephalosporin carboxylic acid anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cephalosporin carboxylate") AnnotationAssertion(Annotation( "ChEBI") "cephalosporin carboxylates") AnnotationAssertion(Annotation( "ChEBI") "cephalosporin carboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "cephalosporincarboxylate") AnnotationAssertion( "CHEBI:52440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephalosporin carboxylic acid anion") SubClassOf( ) # Class: (cefonicid(2-)) AnnotationAssertion( "-2") AnnotationAssertion( "C18H16N6O8S3") AnnotationAssertion( "InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-2/t11-,13-,16-/m1/s1") AnnotationAssertion( "DYAIAHUQIPBDIP-AXAPSJFSSA-L") AnnotationAssertion( "540.55000") AnnotationAssertion( "540.02027") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8372103") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)ceph-3-em-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:52441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefonicid(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aureolic acid) AnnotationAssertion( "Glycoside compounds that have a 1-keto-8,9-dihydroxyanthracene skeleton, a functionalized alkyl chain at the 3- position, and two oligosaccharide chains of variable lengths.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aureolic acids") AnnotationAssertion( "CHEBI:52513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aureolic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (dihydroporphyrin) AnnotationAssertion( "A porphyrin compound containing a porphyrin ring with one double bond fewer than in porphyrin itself.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroporphyrins") AnnotationAssertion( "CHEBI:52535") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroporphyrin") SubClassOf( ) # Class: (galactolipid) AnnotationAssertion( "A glycolipid and which the glyco component is specified as galactosyl.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "galactolipid") SubClassOf( ) # Class: (tetracyclic diterpenoid) AnnotationAssertion( "A diterpenoid with a tetracyclic skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetracyclic diterpenoids") AnnotationAssertion( "CHEBI:52557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracyclic diterpenoid") SubClassOf( ) # Class: (acylglycerophosphoserine) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acylglycerophosphoserines") AnnotationAssertion( "CHEBI:52565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acylglycerophosphoserine") SubClassOf( ) # Class: (inorganic hydroxy compound) AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inorganic hydroxides") AnnotationAssertion( "CHEBI:52625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inorganic hydroxy compound") SubClassOf( ) SubClassOf( ) # Class: (EC 3.1.26.13 (retroviral ribonuclease H) inhibitor) AnnotationAssertion( "An inhibitor of ribonuclease H (EC 3.1.26.13), an enzyme required for specific hydrolysis of the RNA strand of an RNA/DNA hybrid.") AnnotationAssertion( "Wikipedia:Retroviral_ribonuclease_H") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.13 (retroviral ribonuclease H) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.13 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.13 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HIV RNase H inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HIV RNase H inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HIV-1 RNase H inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HIV-1 RNase H inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HIV-1 ribonuclease H inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HIV-1 ribonuclease H inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RT/RNase H inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RT/RNase H inhibitors") AnnotationAssertion(Annotation( "ChEBI") "retroviral reverse transcriptase RNaseH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "retroviral reverse transcriptase RNaseH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "retroviral ribonuclease H (EC 3.1.26.13) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "retroviral ribonuclease H (EC 3.1.26.13) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "retroviral ribonuclease H inhibitor") AnnotationAssertion( "CHEBI:52629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.26.13 (retroviral ribonuclease H) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (N-acylsphingosine) AnnotationAssertion( "The parent compounds of the ceramide family, composed of sphingosine having an unspecified fatty acyl group attached to the nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C19H36NO3R") AnnotationAssertion( "326.495") AnnotationAssertion( "326.26952") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO)NC([*])=O") AnnotationAssertion( "CHEBI:12586") AnnotationAssertion( "CHEBI:52573") AnnotationAssertion( "KEGG:C00195") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_class:LMSP0201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1378088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7542630") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Acylsphingosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]alkanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylsphingosines") AnnotationAssertion(Annotation( "UniProt") "an N-acylsphing-4-enine") AnnotationAssertion(Annotation( "ChEBI") "ceramide") AnnotationAssertion(Annotation( "ChEBI") "ceramide d18:1(4c)") AnnotationAssertion( "CHEBI:52639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylsphingosine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylethanolamine) AnnotationAssertion( "An ethanolamine substituted at nitrogen by an acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2R") AnnotationAssertion( "88.08520") AnnotationAssertion( "88.03985") AnnotationAssertion( "OCCNC([*])=O") AnnotationAssertion( "CHEBI:50870") AnnotationAssertion( "CHEBI:52579") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylethanolamines") AnnotationAssertion(Annotation( "ChEBI") "acylethanolamide") AnnotationAssertion(Annotation( "ChEBI") "acylethanolamides") AnnotationAssertion(Annotation( "UniProt") "an N-acylethanolamine") AnnotationAssertion( "CHEBI:52640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butane-1,3-diol) AnnotationAssertion( "A butanediol compound having two hydroxy groups in the 1- and 3-positions.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O2") AnnotationAssertion( "InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3") AnnotationAssertion( "PUPZLCDOIYMWBV-UHFFFAOYSA-N") AnnotationAssertion( "90.12100") AnnotationAssertion( "90.06808") AnnotationAssertion( "CC(O)CCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1718945") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-88-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-88-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2409") AnnotationAssertion( "HMDB:HMDB0031320") AnnotationAssertion( "MetaCyc:CPD-12276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7455861") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718945") AnnotationAssertion( "Wikipedia:1,3-Butanediol") AnnotationAssertion(Annotation( "ChemIDplus") "Butane-1,3-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-1,3-Butandiol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3 Butylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Butandiol") AnnotationAssertion(Annotation( "SUBMITTER") "1,3-Butanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Butylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Butylenglykol") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Dihydroxybutane") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-1,3-propanediol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyltrimethylene glycol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Butylene glycol") AnnotationAssertion( "CHEBI:52683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butane-1,3-diol") SubClassOf( ) SubClassOf( ) # Class: (butanediol) AnnotationAssertion( "A member of the class of butanediols that is butane in which two of the hydrogens have been replaced by hydroxy groups.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "butanediol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "butanediols") AnnotationAssertion( "CHEBI:52684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butanediol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bortezomib) AnnotationAssertion( "L-Phenylalaninamide substituted at the amide nitrogen by a 1-(dihydroxyboranyl)-3-methylbutyl group and at N(alpha) by a pyrazin-2-ylcarbonyl group. It is a dipeptidyl boronic acid that reversibly inhibits the 26S proteasome.") AnnotationAssertion( "0") AnnotationAssertion( "C19H25BN4O4") AnnotationAssertion( "InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1") AnnotationAssertion( "GXJABQQUPOEUTA-RDJZCZTQSA-N") AnnotationAssertion( "384.23700") AnnotationAssertion( "384.19689") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O") AnnotationAssertion( "CHEBI:41143") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:179324-69-7") AnnotationAssertion( "DrugBank:DB00188") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:391") AnnotationAssertion( "KEGG:D03150") AnnotationAssertion( "LINCS:LSM-6281") AnnotationAssertion( "PDBeChem:BO2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18484921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18980173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21504411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21865767") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8723817") AnnotationAssertion( "Wikipedia:Bortezomib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1R)-3-methyl-1-({(2S)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid") AnnotationAssertion(Annotation( "UniProt") "bortezomib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE") AnnotationAssertion(Annotation( "ChemIDplus") "PS 341") AnnotationAssertion(Annotation( "ChemIDplus") "PS-341") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Velcade") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bortezomib") AnnotationAssertion( "CHEBI:52717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bortezomib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proteasome inhibitor) AnnotationAssertion( "A drug that blocks the action of proteasomes, cellular complexes that break down proteins.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "proteasome inhibitors") AnnotationAssertion( "CHEBI:52726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteasome inhibitor") SubClassOf( ) # Class: (O-acyl carbohydrate) AnnotationAssertion( "A carbohydrate derivative in which the hydrogen atom of at least one alcoholic hydroxy group of a carbohydrate has been replaced by an acyl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-acyl carbohydrates") AnnotationAssertion( "CHEBI:52782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acyl carbohydrate") SubClassOf( ) # Class: (gatifloxacin) AnnotationAssertion( "A monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22FN3O4") AnnotationAssertion( "InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)") AnnotationAssertion( "XUBOMFCQGDBHNK-UHFFFAOYSA-N") AnnotationAssertion( "375.39410") AnnotationAssertion( "375.15943") AnnotationAssertion( "COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1") AnnotationAssertion( "CHEBI:101712") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7445861") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112811-59-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:112811-59-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112811-59-3") AnnotationAssertion( "DrugBank:DB01044") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1280") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2281206") AnnotationAssertion( "KEGG:C07661") AnnotationAssertion( "KEGG:D08011") AnnotationAssertion( "LINCS:LSM-5139") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10737746") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12190308") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12620077") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873512") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12904069") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15125930") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15745831") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15911273") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16078842") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16337791") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16554151") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16759086") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17043111") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17043131") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17064062") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17116666") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17116668") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17157008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17220425") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17261623") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17276057") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17296740") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17325221") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17387152") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17804222") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17933535") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17960928") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18078756") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18304818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26963935") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7473575") AnnotationAssertion( "Patent:EP230295") AnnotationAssertion( "Patent:US4980470") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7445861") AnnotationAssertion( "Wikipedia:Gatifloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "AM 1155") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gatifloxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gatifloxacine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gatifloxacino") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "gatifloxacinum") AnnotationAssertion( "CHEBI:5280") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gatifloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2',4',5',7'-tetrabromofluorescein(2-)) AnnotationAssertion( "A carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H6Br4O5") AnnotationAssertion( "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2") AnnotationAssertion( "AZXGXVQWEUFULR-UHFFFAOYSA-L") AnnotationAssertion( "645.87500") AnnotationAssertion( "641.69597") AnnotationAssertion( "[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1443944") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:350839") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1443944") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Red 21(2-)") AnnotationAssertion(Annotation( "ChEBI") "eosin YS(2-)") AnnotationAssertion( "CHEBI:52836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2',4',5',7'-tetrabromofluorescein(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinolinium ion) AnnotationAssertion(Annotation( "ChEBI") "quinolinium ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinolinium ions") AnnotationAssertion( "CHEBI:52837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolinium ion") SubClassOf( ) # Class: (acridinium ion) AnnotationAssertion(Annotation( "ChEBI") "acridinium ion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acridinium ions") AnnotationAssertion( "CHEBI:52839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acridinium ion") SubClassOf( ) # Class: (cyclic organic group) AnnotationAssertion( "An organic group that consists of a closed ring. It may be a substituent or a skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic organic groups") AnnotationAssertion( "CHEBI:52845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic organic group") SubClassOf( ) # Class: ((9Z,12Z,15Z)-octadeca-9,12,15-trienoate) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:528881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rhodamine B(1+)) AnnotationAssertion( "A cationic fluorescent dye derived from 9-phenylxanthene.") AnnotationAssertion( "+1") AnnotationAssertion( "C28H31N2O3") AnnotationAssertion( "InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1") AnnotationAssertion( "CVAVMIODJQHEEH-UHFFFAOYSA-O") AnnotationAssertion( "443.566") AnnotationAssertion( "443.23292") AnnotationAssertion( "C1=CC(=CC2=C1C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O)N(CC)CC") AnnotationAssertion( "HMDB:HMDB0031786") AnnotationAssertion( "PDBeChem:RHB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23383268") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium") AnnotationAssertion(Annotation( "ChEBI") "rhodamine B cation") AnnotationAssertion( "CHEBI:52896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rhodamine B(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azamacrocycle) AnnotationAssertion( "A cyclic macromolecule containing one or more nitrogen atoms in place of carbon either as the divalent group NH for the group CH2 or a single trivalent nitrogen atom for the group CH.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "aza macrocycle") AnnotationAssertion(Annotation( "SUBMITTER") "aza macrocyclic compound") AnnotationAssertion(Annotation( "SUBMITTER") "aza-macrocycle") AnnotationAssertion(Annotation( "ChEBI") "azamacrocycles") AnnotationAssertion( "CHEBI:52898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azamacrocycle") SubClassOf( ) # Class: (rose bengal(2-)) AnnotationAssertion( "The anionic form of a fluorescent dye derived from a polyhalogenated fluorescin.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H2Cl4I4O5") AnnotationAssertion( "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/p-2") AnnotationAssertion( "VDNLFJGJEQUWRB-UHFFFAOYSA-L") AnnotationAssertion( "971.65700") AnnotationAssertion( "969.48461") AnnotationAssertion( "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1445395") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rose bengal anion") AnnotationAssertion(Annotation( "ChEBI") "rose bengal dianion") AnnotationAssertion( "CHEBI:52904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rose bengal(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gelatin) AnnotationAssertion( "A mixture of peptides and proteins produced by partial hydrolysis of collagen extracted from the skin, bones, and connective tissues of animals such as domesticated cattle, chicken, pigs, and fish.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9000-70-8") AnnotationAssertion( "KEGG:C01498") AnnotationAssertion( "KEGG:D00115") AnnotationAssertion( "MetaCyc:CPD-13419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25496177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25825978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25861981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8193777") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8473514") AnnotationAssertion( "Wikipedia:Gelatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gelatine") AnnotationAssertion( "CHEBI:5291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gelatin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gemfibrozil) AnnotationAssertion( "0") AnnotationAssertion( "C15H22O3") AnnotationAssertion( "InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)") AnnotationAssertion( "HEMJJKBWTPKOJG-UHFFFAOYSA-N") AnnotationAssertion( "250.33338") AnnotationAssertion( "250.15689") AnnotationAssertion( "Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1881200") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25812-30-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:25812-30-0") AnnotationAssertion( "DrugBank:DB01241") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1285") AnnotationAssertion( "KEGG:D00334") AnnotationAssertion( "LINCS:LSM-2227") AnnotationAssertion( "Patent:DE1925423") AnnotationAssertion( "Patent:US3674836") AnnotationAssertion( "Patent:US4126637") AnnotationAssertion( "Wikipedia:Gemfibrozil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Gemfibrozil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gemfibrozilo") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lopid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "gemfibrozil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "gemfibrozilum") AnnotationAssertion( "CHEBI:5296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gemfibrozil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-asparagine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-asparagine at the amino group, the carboxy group, or the carboxamide, or from the replacement of any hydrogen of L-asparagine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:52987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-asparagine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lormetazepam) AnnotationAssertion( "A 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-chlorophenyl group at the 5-position and a chloro substituent at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12Cl2N2O2") AnnotationAssertion( "InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3") AnnotationAssertion( "FJIKWRGCXUCUIG-UHFFFAOYSA-N") AnnotationAssertion( "335.18500") AnnotationAssertion( "334.02758") AnnotationAssertion( "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12") AnnotationAssertion( "CHEBI:31782") AnnotationAssertion( "CHEBI:52992") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:759821") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:848-75-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:848-75-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:848-75-9") AnnotationAssertion( "DrugBank:DB00186") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1608") AnnotationAssertion( "HMDB:HMDB0041919") AnnotationAssertion( "KEGG:D01657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11198750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22792010") AnnotationAssertion( "Patent:BE621819") AnnotationAssertion( "Patent:US3296249") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:759821") AnnotationAssertion( "Wikipedia:Lormetazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lormetazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(+-)-Lorazepam") AnnotationAssertion(Annotation( "ChemIDplus") "7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Loramet (TN)") AnnotationAssertion(Annotation( "DrugBank") "Lorazepam") AnnotationAssertion(Annotation( "ChemIDplus") "Methyllorazepam") AnnotationAssertion(Annotation( "ChemIDplus") "N-Methyllorazepam") AnnotationAssertion(Annotation( "DrugBank") "O-Chlorooxazepam") AnnotationAssertion(Annotation( "ChemIDplus") "O-Chloroxazepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lormetazepamum") AnnotationAssertion( "CHEBI:52993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lormetazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (epitope) AnnotationAssertion( "The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antigenic determinant") AnnotationAssertion(Annotation( "ChEBI") "epitope function") AnnotationAssertion(Annotation( "ChEBI") "epitope role") AnnotationAssertion( "CHEBI:53000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epitope") SubClassOf( ) # Class: (nickel sulfate) AnnotationAssertion( "A metal sulfate having nickel(2+) as the metal ion.") AnnotationAssertion( "0") AnnotationAssertion( "NiO4S") AnnotationAssertion( "InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "LGQLOGILCSXPEA-UHFFFAOYSA-L") AnnotationAssertion( "154.75600") AnnotationAssertion( "153.88707") AnnotationAssertion( "[Ni++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7786-81-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7786-81-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:8299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10444249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10444250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10469300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10975816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11207315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11851891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14634084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1694310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2026136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2415590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2477914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25042713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25097477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7615984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7687268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8891004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8991630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11329960") AnnotationAssertion( "Wikipedia:Nickel(II)_sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Nickel sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "nickel(2+) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "NiSO4") AnnotationAssertion(Annotation( "ChemIDplus") "Nickel sulfate(1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Nickel sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Nickel(II) sulfate (1:1)") AnnotationAssertion(Annotation( "IUPAC") "nickel(II) sulfate") AnnotationAssertion( "CHEBI:53001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cidofovir(2-)) AnnotationAssertion( "The dianion obtained by removal of two protons from the phosphonic acid group of cidofovir.") AnnotationAssertion( "-2") AnnotationAssertion( "C8H12N3O6P") AnnotationAssertion( "InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/t6-/m0/s1") AnnotationAssertion( "VWFCHDSQECPREK-LURJTMIESA-L") AnnotationAssertion( "277.171") AnnotationAssertion( "277.04747") AnnotationAssertion( "N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4710958") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17438061") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "cidofovir") AnnotationAssertion(Annotation( "ChEBI") "cidofovir dianion") AnnotationAssertion( "CHEBI:530615") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cidofovir(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazolines) AnnotationAssertion( "Diazoline compounds having the nitrogen atoms at the 1- and 3-positions and a double bond at an unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolines") SubClassOf( ) # Class: (adenosine A2A receptor antagonist) AnnotationAssertion( "An antagonist at the A2A receptor.") AnnotationAssertion( "Wikipedia:Adenosine_A2A_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine A2A receptor antagonists") AnnotationAssertion( "CHEBI:53121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine A2A receptor antagonist") SubClassOf( ) # Class: (diazoline) AnnotationAssertion( "A five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diazolines") AnnotationAssertion( "CHEBI:53123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diazoline") SubClassOf( ) SubClassOf( ) # Class: (poly(alkylene) macromolecule) AnnotationAssertion( "A macromolecule composed of repeating alkane or substituted alkane units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "poly(alkene)") AnnotationAssertion(Annotation( "SUBMITTER") "poly(alkene)s") AnnotationAssertion(Annotation( "ChEBI") "poly(alkylene)") AnnotationAssertion(Annotation( "SUBMITTER") "poly(alkylene)s") AnnotationAssertion(Annotation( "SUBMITTER") "poly(olefin)") AnnotationAssertion(Annotation( "SUBMITTER") "poly(olefin)s") AnnotationAssertion(Annotation( "SUBMITTER") "polyalkene") AnnotationAssertion(Annotation( "SUBMITTER") "polyalkenes") AnnotationAssertion(Annotation( "SUBMITTER") "polyalkylene") AnnotationAssertion(Annotation( "SUBMITTER") "polyalkylenes") AnnotationAssertion(Annotation( "SUBMITTER") "polyolefin") AnnotationAssertion(Annotation( "SUBMITTER") "polyolefins") AnnotationAssertion( "CHEBI:53225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(alkylene) macromolecule") SubClassOf( ) # Class: (polyethylene macromolecule) AnnotationAssertion( "A macromolecule composed of ethane or substituted ethane units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "poly(ethene)s") AnnotationAssertion(Annotation( "SUBMITTER") "poly(ethylene)s") AnnotationAssertion(Annotation( "SUBMITTER") "polyethenes") AnnotationAssertion(Annotation( "ChEBI") "polyethylene") AnnotationAssertion(Annotation( "ChEBI") "polyethylenes") AnnotationAssertion( "CHEBI:53226") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyethylene macromolecule") SubClassOf( ) # Class: (vinyl polymer macromolecule) AnnotationAssertion( "A macromolecule composed of repeating -CHR-CH2- units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vinyl polymer") AnnotationAssertion(Annotation( "SUBMITTER") "vinyl polymers") AnnotationAssertion( "CHEBI:53242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinyl polymer macromolecule") SubClassOf( ) # Class: (poly(vinylpyrrolidone)) AnnotationAssertion( "A vinyl polymer composed of repeating -CH2-CR- units where R is a 2-oxopyrrolidin-1-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "(C6H9NO)n") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10781921") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8192478") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8473739") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8473925") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9003-39-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9003-39-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1451700") AnnotationAssertion( "KEGG:C19509") AnnotationAssertion( "KEGG:D02295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12927801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15137988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16776723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8448384") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18634154") AnnotationAssertion(Annotation( "SUBMITTER") "poly(vinylpyrrolidone)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "poly[1-(2-oxopyrrolidin-1-yl)ethylene]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethenyl-2-pyrrolidinone homopolymer") AnnotationAssertion(Annotation( "ChemIDplus") "1-Ethenyl-2-pyrrolidinone polymers") AnnotationAssertion(Annotation( "ChemIDplus") "1-Vinyl-2-pyrrolidinone homopolymer") AnnotationAssertion(Annotation( "ChemIDplus") "1-Vinyl-2-pyrrolidinone polymer") AnnotationAssertion(Annotation( "ChemIDplus") "1-Vinyl-2-pyrrolidone polymer") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Crospovidonum") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vinyl-2-pyrrolidone polymer") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vinylbutyrolactam polymer") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vinylpyrrolidinone polymer") AnnotationAssertion(Annotation( "ChemIDplus") "N-Vinylpyrrolidone polymer") AnnotationAssertion(Annotation( "ChEBI") "PVP") AnnotationAssertion(Annotation( "SUBMITTER") "PVPON") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Polividona") AnnotationAssertion(Annotation( "ChemIDplus") "Polividone") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-ethenyl-2-pyrrolidinone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-vinyl-2-pyrrolidinone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-vinyl-2-pyrrolidinone) homopolymer") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-vinyl-2-pyrrolidone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(1-vinylpyrrolidinone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(N-vinyl-2-pyrrolidinone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(N-vinyl-2-pyrrolidone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(N-vinylbutyrolactam)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly(N-vinylpyrrolidinone)") AnnotationAssertion(Annotation( "ChemIDplus") "Poly-N-vinyl pyrrolidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Polyvidonum") AnnotationAssertion(Annotation( "ChemIDplus") "Polyvinylpyrrolidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Povidone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Povidone") AnnotationAssertion(Annotation( "ChemIDplus") "Vinylpyrrolidinone polymer") AnnotationAssertion(Annotation( "ChemIDplus") "Vinylpyrrolidone polymer") AnnotationAssertion(Annotation( "SUBMITTER") "poly(N-vinyl pyrrolidone)") AnnotationAssertion(Annotation( "SUBMITTER") "poly(N-vinylpyrrolidone)") AnnotationAssertion(Annotation( "SUBMITTER") "polyvinylpyrrolidone") AnnotationAssertion( "CHEBI:53248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(vinylpyrrolidone)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium citrate) AnnotationAssertion( "The trisodium salt of citric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5Na3O7") AnnotationAssertion( "InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3") AnnotationAssertion( "HRXKRNGNAMMEHJ-UHFFFAOYSA-K") AnnotationAssertion( "258.06900") AnnotationAssertion( "257.97284") AnnotationAssertion( "[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3920956") AnnotationAssertion( "Wikipedia:Trisodium_citrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trisodium 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "citric acid trisodium salt") AnnotationAssertion(Annotation( "ChEBI") "trisodium citrate") AnnotationAssertion( "CHEBI:53258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium citrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polystyrene macromolecule) AnnotationAssertion( "Macromolecules composed of repeating substituted or unsubstituted ethylbenzene units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "poly(styrene)s") AnnotationAssertion(Annotation( "ChEBI") "polystyrenes") AnnotationAssertion(Annotation( "ChEBI") "styrene polymer") AnnotationAssertion( "CHEBI:53270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polystyrene macromolecule") SubClassOf( ) # Class: (poly(sodium styrenesulfonate)) AnnotationAssertion( "A polymer composed of repeating sodium ethylbenzenesulfonate units (position of substitution not specified).") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9041898") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9613947") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9613950") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9991890") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "PSSNas") AnnotationAssertion(Annotation( "SUBMITTER") "sodium poly(styrene sulfonate)s") AnnotationAssertion(Annotation( "ChEBI") "sodium polystyrene sulfonate") AnnotationAssertion(Annotation( "SUBMITTER") "sodium polystyrene sulfonates") AnnotationAssertion(Annotation( "SUBMITTER") "sodium polystyrenesulfonates") AnnotationAssertion( "CHEBI:53279") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poly(sodium styrenesulfonate)") SubClassOf( ) SubClassOf( ) # Class: (donepezil) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3") AnnotationAssertion( "ADEBPBSSDYVVLD-UHFFFAOYSA-N") AnnotationAssertion( "379.500") AnnotationAssertion( "379.21474") AnnotationAssertion( "C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7081955") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120014-06-4") AnnotationAssertion(Annotation( "DrugBank") "CAS:120014-06-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:120014-06-4") AnnotationAssertion( "DrugBank:DB00843") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:946") AnnotationAssertion( "KEGG:D07869") AnnotationAssertion( "LINCS:LSM-1598") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7081955") AnnotationAssertion( "Wikipedia:Donepezil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "donepezil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "donepezil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "donepezilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "donepezilum") AnnotationAssertion( "CHEBI:53289") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "donepezil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-donepezil) AnnotationAssertion( "A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1") AnnotationAssertion( "ADEBPBSSDYVVLD-FQEVSTJZSA-N") AnnotationAssertion( "379.49200") AnnotationAssertion( "379.21474") AnnotationAssertion( "[H][C@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7081957") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7081957") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-donepezil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-halophenol) AnnotationAssertion( "A halophenol in which the halogen atom is bonded to the carbon atom adjacent to the C-OH group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5OX") AnnotationAssertion( "93.10330") AnnotationAssertion( "93.03404") AnnotationAssertion( "Oc1ccccc1*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-halophenols") AnnotationAssertion( "CHEBI:53291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-halophenol") SubClassOf( ) # Class: ((R)-donepezil) AnnotationAssertion( "A 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29NO3") AnnotationAssertion( "InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1") AnnotationAssertion( "ADEBPBSSDYVVLD-HXUWFJFHSA-N") AnnotationAssertion( "379.49200") AnnotationAssertion( "379.21474") AnnotationAssertion( "[H][C@@]1(CC2CCN(CC2)Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7081956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23798321") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7081956") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-donepezil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,3',5-triiodo-L-thyronine zwitterion) AnnotationAssertion( "The amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12I3NO4") AnnotationAssertion( "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1") AnnotationAssertion( "AUYYCJSJGJYCDS-LBPRGKRZSA-N") AnnotationAssertion( "650.97350") AnnotationAssertion( "650.79004") AnnotationAssertion( "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O") AnnotationAssertion( "MetaCyc:CPD-10813") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "(S)-2-Amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-propionic acid") AnnotationAssertion(Annotation( "UniProt") "3,3',5-triiodo-L-thyronine") AnnotationAssertion( "CHEBI:533015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,3',5-triiodo-L-thyronine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyanionic macromolecule) AnnotationAssertion( "A polymer carrying multiple negative charges.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyanion") AnnotationAssertion(Annotation( "SUBMITTER") "polyanions") AnnotationAssertion( "CHEBI:53309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyanionic macromolecule") SubClassOf( ) SubClassOf( ) # Class: (copolymer macromolecule) AnnotationAssertion( "A macromolecule derived from two or more species of monomer.") AnnotationAssertion( "CHEBI:53178") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "co-polymer") AnnotationAssertion(Annotation( "SUBMITTER") "co-polymers") AnnotationAssertion(Annotation( "ChEBI") "copolymer") AnnotationAssertion(Annotation( "SUBMITTER") "copolymers") AnnotationAssertion(Annotation( "ChEBI") "heteropolymer") AnnotationAssertion(Annotation( "ChEBI") "heteropolymers") AnnotationAssertion( "CHEBI:53310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copolymer macromolecule") SubClassOf( ) # Class: (nitrocellulose) AnnotationAssertion( "A (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent.") AnnotationAssertion( "0") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8474559") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-70-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:9004-70-0") AnnotationAssertion( "Wikipedia:Nitrocellulose") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrocellulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose nitrate") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose tetranitrate") AnnotationAssertion(Annotation( "ChemIDplus") "Collodion") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Piroxilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pyroxylin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pyroxyline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pyroxylinum") AnnotationAssertion(Annotation( "ChEBI") "gun cotton") AnnotationAssertion( "CHEBI:53325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrocellulose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tissue adhesive) AnnotationAssertion( "A substance used to cause adherence of tissue to tissue or tissue to non-tissue surfaces, as for prostheses.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tissue adhesives") AnnotationAssertion( "CHEBI:53337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tissue adhesive") SubClassOf( ) # Class: (olefinic fatty acid) AnnotationAssertion( "Any fatty acid containing at least one C=C double bond.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:832335") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olefinic fatty acid") SubClassOf( ) SubClassOf( ) # Class: (benzenesulfonates) AnnotationAssertion( "Any arenesulfonate oxoanion in which the arene moiety is benzene.") AnnotationAssertion(Annotation( "ChEBI") "benzenesulfonates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53348") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenesulfonates") SubClassOf( ) # Class: (chromium(3+) trichloride) AnnotationAssertion( "A chromium chloride with the chromium cation in the +3 oxidation state.") AnnotationAssertion( "0") AnnotationAssertion( "Cl3Cr") AnnotationAssertion( "InChI=1S/3ClH.Cr/h3*1H;/q;;;+3/p-3") AnnotationAssertion( "QSWDMMVNRMROPK-UHFFFAOYSA-K") AnnotationAssertion( "158.35500") AnnotationAssertion( "156.84706") AnnotationAssertion( "[Cl-].[Cl-].[Cl-].[Cr+3]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10025-73-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10025-73-7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:39345-92-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5118") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130477") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1890") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:532690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1108802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1254974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16349963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19013231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20237381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5112173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:670731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7351481") AnnotationAssertion( "Patent:CN101456852") AnnotationAssertion( "Patent:CN101473776") AnnotationAssertion( "Patent:CN101632832") AnnotationAssertion( "Patent:CN101863755") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3903065") AnnotationAssertion( "Wikipedia:Chromium(III)_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chromium(3+) trichloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Chromic chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium trichloride") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium(III) chloride") AnnotationAssertion(Annotation( "ChEBI") "CrCl3") AnnotationAssertion(Annotation( "ChemIDplus") "Puratronic chromium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Trichlorochromium") AnnotationAssertion(Annotation( "ChEBI") "anhydrous chromium(III) chloride") AnnotationAssertion( "CHEBI:53351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium(3+) trichloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chromium chloride) AnnotationAssertion( "Any of the chlorides of chromium.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromium chlorides") AnnotationAssertion( "CHEBI:53352") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium chloride") SubClassOf( ) # Class: (GHB receptor agonist) AnnotationAssertion( "A drug that binds to and activates gamma-hydroxybutyric acid receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GHB receptor agonists") AnnotationAssertion( "CHEBI:53353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GHB receptor agonist") SubClassOf( ) # Class: (ionic macromolecule) AnnotationAssertion( "A macromolecule containing ionic groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ionic polymer") AnnotationAssertion(Annotation( "ChEBI") "polyionic macromolecule") AnnotationAssertion( "CHEBI:53368") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ionic macromolecule") SubClassOf( ) # Class: (1,4-bis(2-ethylhexyl) sulfosuccinate) AnnotationAssertion( "0") AnnotationAssertion( "C20H38O7S") AnnotationAssertion( "InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)") AnnotationAssertion( "HNSDLXPSAYFUHK-UHFFFAOYSA-N") AnnotationAssertion( "422.578") AnnotationAssertion( "422.23382") AnnotationAssertion( "CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10041-19-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:577-16-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:941") AnnotationAssertion( "HMDB:HMDB0032386") AnnotationAssertion( "KEGG:C07874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19167006") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Bis(2-ethylhexyl) sulfosuccinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid") AnnotationAssertion(Annotation( "HMDB") "1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid") AnnotationAssertion(Annotation( "HMDB") "1-(2-Methylphenyl)-Ethanone") AnnotationAssertion(Annotation( "HMDB") "1-(2-Methylphenyl)ethanone") AnnotationAssertion(Annotation( "HMDB") "1-(2-Tolyl)ethanone") AnnotationAssertion(Annotation( "HMDB") "1-(Methylphenyl)-Ethanone") AnnotationAssertion(Annotation( "HMDB") "1-(Methylphenyl)ethan-1-one") AnnotationAssertion(Annotation( "HMDB") "2'-Methyl-Acetophenone") AnnotationAssertion(Annotation( "HMDB") "2'-Methylacetophenone") AnnotationAssertion(Annotation( "HMDB") "2'-Methylacetylphenone") AnnotationAssertion(Annotation( "HMDB") "2-Acetyltoluene") AnnotationAssertion(Annotation( "HMDB") "Acetophenone, 2'-methyl- (8CI)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Docusate hydrogen") AnnotationAssertion(Annotation( "HMDB") "Ethanone, 1-(2-methylphenyl)- (9CI)") AnnotationAssertion(Annotation( "HMDB") "Methyl O-tolyl ketone") AnnotationAssertion(Annotation( "HMDB") "O-Acetyltoluene") AnnotationAssertion(Annotation( "HMDB") "O-Methyl acetophenone") AnnotationAssertion(Annotation( "HMDB") "O-Methylacetophenone") AnnotationAssertion(Annotation( "DrugCentral") "dioctyl disodium sulfosuccinate") AnnotationAssertion(Annotation( "DrugCentral") "dioctyl sulfosuccinate") AnnotationAssertion(Annotation( "DrugCentral") "dioctyl sulfosuccinic acid") AnnotationAssertion(Annotation( "DrugCentral") "docusate") AnnotationAssertion(Annotation( "DrugCentral") "docusate calcium") AnnotationAssertion( "CHEBI:534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4-bis(2-ethylhexyl) sulfosuccinate") SubClassOf( ) SubClassOf( ) # Class: (polysorbate) AnnotationAssertion( "Any poly(ethylene glycol) derivative composed of PEG-ylated sorbitan [2-(1,2-dihydroxyethyl)tetrahydrofuran-3,4-diol] normally containing a total of 20 oxyethylene groups, with one or more of the terminal hydroxy groups esterified with a fatty acyl group. They are used as emulsifiers and dispersing agents in some pharmaceuticals products and as defoamers and emulsifiers in some foods.") AnnotationAssertion( "Wikipedia:Polysorbate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "polysorbates") AnnotationAssertion(Annotation( "ChEBI") "tweens") AnnotationAssertion( "CHEBI:53422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysorbate") SubClassOf( ) SubClassOf( ) # Class: (polysorbate 40) AnnotationAssertion( "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a palmitoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C62H122O26") AnnotationAssertion( "1282.82237") AnnotationAssertion( "1282.822") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10244698") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8476328") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-66-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9005-66-7") AnnotationAssertion( "KEGG:D05566") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10244698") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11319131") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8389556") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9319176") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Polyoxyethylene (20) sorbitan monopalmitate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Polysorbate 40") AnnotationAssertion(Annotation( "SUBMITTER") "Tween 40") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polisorbato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbatum") AnnotationAssertion( "CHEBI:53423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysorbate 40") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polysorbate 20) AnnotationAssertion( "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a dodecanoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C58H114O26") AnnotationAssertion( "1226.75977") AnnotationAssertion( "1226.760") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8973037") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-64-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-64-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9005-64-5") AnnotationAssertion( "KEGG:C11624") AnnotationAssertion( "KEGG:D05565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8187252") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8973037") AnnotationAssertion( "Wikipedia:Polysorbate_20") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene (20) sorbitan monolaurate") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene sorbitan monolaurate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "Polysorbate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Polysorbate 20") AnnotationAssertion(Annotation( "SUBMITTER") "Tween 20") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polisorbato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbatum") AnnotationAssertion( "CHEBI:53424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysorbate 20") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polysorbate 60) AnnotationAssertion( "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearate group.") AnnotationAssertion( "0") AnnotationAssertion( "C64H124O26") AnnotationAssertion( "1308.83802") AnnotationAssertion( "1308.838") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10149223") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8476329") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-67-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9005-67-8") AnnotationAssertion( "KEGG:D05567") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10149223") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15555053") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9319177") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9385260") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "PEG-60 Sorbitan stearate") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene sorbitan monostearate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "Polysorbate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Polysorbate 60") AnnotationAssertion(Annotation( "SUBMITTER") "Tween 60") AnnotationAssertion(Annotation( "WHO_MedNet") "polisorbato") AnnotationAssertion(Annotation( "ChEBI") "polyoxyethylene (20) sorbitan monostearate") AnnotationAssertion(Annotation( "WHO_MedNet") "polysorbate") AnnotationAssertion(Annotation( "WHO_MedNet") "polysorbatum") AnnotationAssertion( "CHEBI:53425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysorbate 60") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polysorbate 80) AnnotationAssertion( "A polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by an oleoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C64H124O26") AnnotationAssertion( "1308.83802") AnnotationAssertion( "1308.838") AnnotationAssertion( "CHEBI:9785") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8187125") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9005-65-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9005-65-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9005-65-6") AnnotationAssertion( "KEGG:C11625") AnnotationAssertion( "KEGG:D01067") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8187125") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8190601") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8898414") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9040798") AnnotationAssertion( "Wikipedia:Polysorbate_80") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Glycol (polysorbate 80)") AnnotationAssertion(Annotation( "ChemIDplus") "Polyethylene oxide sorbitan mono-oleate") AnnotationAssertion(Annotation( "ChEBI") "Polyoxyethylene (20) sorbitan monooleate") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene sorbitan monooleate") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene sorbitan oleate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Polysorbate 80") AnnotationAssertion(Annotation( "SUBMITTER") "Tween 80") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polisorbato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "polysorbatum") AnnotationAssertion( "CHEBI:53426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysorbate 80") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron(3+) sulfate) AnnotationAssertion( "A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2.") AnnotationAssertion( "0") AnnotationAssertion( "Fe2O12S3") AnnotationAssertion( "InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6") AnnotationAssertion( "RUTXIHLAWFEWGM-UHFFFAOYSA-H") AnnotationAssertion( "399.87800") AnnotationAssertion( "399.72506") AnnotationAssertion( "[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10028-22-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:20284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7615984") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343142") AnnotationAssertion( "Wikipedia:Iron(III)_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(III) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Diiron tris(sulphate)") AnnotationAssertion(Annotation( "ChemIDplus") "Diiron trisulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferric persulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferric sesquisulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferric sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferric tersulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron persulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron sesquisulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron tersulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Iron(III) sulfate") AnnotationAssertion(Annotation( "ChEBI") "iron(III) sulfate(VI)") AnnotationAssertion( "CHEBI:53438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(3+) sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylamides) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylamides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl cellulose) AnnotationAssertion( "A (1->4)-beta-D-glucan compound formed by methylating cellulose through exposure to NaOH/CH3Cl.") AnnotationAssertion( "0") AnnotationAssertion( "(C9H16O5)n") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11200258") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8189187") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-67-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9004-67-5") AnnotationAssertion( "KEGG:D04996") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose methyl") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose methylate") AnnotationAssertion(Annotation( "SUBMITTER") "E461") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Methylcellulose") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Methylcellulosum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metilcelulosa") AnnotationAssertion(Annotation( "SUBMITTER") "cellulose methyl ether") AnnotationAssertion(Annotation( "SUBMITTER") "methylated cellulose") AnnotationAssertion(Annotation( "SUBMITTER") "methylcellulose") AnnotationAssertion( "CHEBI:53448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl cellulose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxycitronellal) AnnotationAssertion( "The tertiary alcohol arising from addition of water across the C=C double bond of citronellal.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O2") AnnotationAssertion( "InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3") AnnotationAssertion( "WPFVBOQKRVRMJB-UHFFFAOYSA-N") AnnotationAssertion( "172.26460") AnnotationAssertion( "172.14633") AnnotationAssertion( "[H]C(=O)CC(C)CCCC(C)(C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1721290") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-75-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-75-5") AnnotationAssertion( "HMDB:HMDB0031739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12786728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14678209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17598033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17936526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19243479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20495907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20795681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21392029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2808836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3264801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:455972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:467024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8681536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8735869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8879930") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1721290") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-hydroxy-3,7-dimethyloctanal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,7-Dimethyl-7-hydroxyoctanal") AnnotationAssertion(Annotation( "ChEBI") "3,7-dimethyl-7-hydroxyoctan-1-al") AnnotationAssertion(Annotation( "ChEBI") "7-hydroxycitronellal") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Citronellal hydrate") AnnotationAssertion(Annotation( "ChEBI") "hydroxy citronellal") AnnotationAssertion( "CHEBI:53459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxycitronellal") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salicylanilides) AnnotationAssertion( "The compound salicylanilide and its derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salicylanilides") SubClassOf( ) SubClassOf( ) # Class: (chromium(III) sulfate) AnnotationAssertion( "A compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3") AnnotationAssertion( "0") AnnotationAssertion( "Cr2O12S3") AnnotationAssertion( "InChI=1S/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6") AnnotationAssertion( "GRWVQDDAKZFPFI-UHFFFAOYSA-H") AnnotationAssertion( "392.18000") AnnotationAssertion( "391.73620") AnnotationAssertion( "[Cr+3].[Cr+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10101-53-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10101-53-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1963325") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:44033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2415590") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium(III) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Chromic sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Chromic sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Chromium sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dichromium sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Dichromium sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dichromium trisulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Dichromium trisulphate") AnnotationAssertion( "CHEBI:53471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium(III) sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium sulfate) AnnotationAssertion( "A metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1.") AnnotationAssertion( "0") AnnotationAssertion( "Li2O4S") AnnotationAssertion( "InChI=1S/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "INHCSSUBVCNVSK-UHFFFAOYSA-L") AnnotationAssertion( "109.94500") AnnotationAssertion( "109.98374") AnnotationAssertion( "[Li+].[Li+].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10377-48-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:10377-48-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10377-48-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:6364") AnnotationAssertion( "KEGG:D08137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2469014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8991630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11242643") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lithium sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dilithium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Dilthium sulfate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Li2SO4") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Lithiophor") AnnotationAssertion(Annotation( "ChemIDplus") "Lithium sulphate") AnnotationAssertion( "CHEBI:53474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-methoxypropane) AnnotationAssertion( "An ether compound having methyl and isopropyl as the two alkyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H10O") AnnotationAssertion( "InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3") AnnotationAssertion( "RMGHERXMTMUMMV-UHFFFAOYSA-N") AnnotationAssertion( "74.12160") AnnotationAssertion( "74.07316") AnnotationAssertion( "COC(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1696912") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:598-53-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:598-53-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1420129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10826603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10923823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20989225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696912") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methoxypropane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Isopropyl methyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl isopropyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "i-C3H7OCH3") AnnotationAssertion( "CHEBI:53505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methoxypropane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (topoisomerase IV inhibitor) AnnotationAssertion( "A topoisomerase inhibitor that inhibits DNA topoisomerase IV, which catalyses ATP-dependent breakage of both strands of DNA, passage of the unbroken strands through the breaks, and rejoining of the broken strands.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase IV inhibitors") AnnotationAssertion( "CHEBI:53559") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "topoisomerase IV inhibitor") SubClassOf( ) # Class: (pholcodine) AnnotationAssertion( "A morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C23H30N2O4") AnnotationAssertion( "InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1") AnnotationAssertion( "GPFAJKDEDBRFOS-FKQDBXSBSA-N") AnnotationAssertion( "398.49530") AnnotationAssertion( "398.22056") AnnotationAssertion( "[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:63383") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:509-67-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:509-67-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:509-67-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2154") AnnotationAssertion( "KEGG:D07385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12593758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1910552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19210354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19563989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19796197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22380984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23283141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23772895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:63383") AnnotationAssertion( "Wikipedia:Pholcodine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5alpha,6alpha)-17-methyl-3-[2-(morpholin-4-yl)ethoxy]-7,8-didehydro-4,5-epoxymorphinan-6-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-(4-Morpholinyl)ethyl)morphine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(2-Morpholinoethyl)morphine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Morpholylaethylmorphin") AnnotationAssertion(Annotation( "ChEBI") "3-morpholinoethylmorphine") AnnotationAssertion(Annotation( "ChemIDplus") "7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Morpholinylethylmorphine") AnnotationAssertion(Annotation( "ChemIDplus") "Tetrahydro-1,4-oxazinylmethylcodeine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Morpholinoethylmorphine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "folcodina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pholcodine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pholcodinum") AnnotationAssertion( "CHEBI:53579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pholcodine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quaternium-52) AnnotationAssertion( "A quaternary ammonium salt in which a positively charged nitrogen is substituted by three (omega-hydroxy)poly(oxyethane-1,2-diyl)groups and one stearyl group, the counterion being phosphate. It is commonly used as a constituent of hairsprays.") AnnotationAssertion( "0") AnnotationAssertion( "C24H52O3N(C2H4O)n.H2O3P") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58069-11-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7526642") AnnotationAssertion( "Patent:DE19722043") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha,alpha',alpha''-[(octadecylnitrilo)triethane-2,1-diyl]tris(omega-hydroxy)poly(oxyethane-1,2-diyl) dihydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dehyquart SP") AnnotationAssertion(Annotation( "ChEBI") "stearyl-tris(polyethoxy)ammonium phosphate") AnnotationAssertion( "CHEBI:53587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quaternium-52") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,6-dideoxy-alpha-D-glucoside) AnnotationAssertion( "An alpha-D-glucoside deoxygenated at C-2 and C-6.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,6-dideoxy-alpha-D-glucoside") SubClassOf( ) # Class: (neomycin C) AnnotationAssertion( "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C.") AnnotationAssertion( "0") AnnotationAssertion( "C23H46N6O13") AnnotationAssertion( "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1") AnnotationAssertion( "PGBHMTALBVVCIT-VZXHOKRSSA-N") AnnotationAssertion( "614.64370") AnnotationAssertion( "614.31229") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-86-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-86-4") AnnotationAssertion( "KEGG:C15652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13355298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17206729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19382560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19713992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4907002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5137586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:804015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:849920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9682160") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101620") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neomycin C") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefamandole(1-)) AnnotationAssertion( "A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H17N6O5S2") AnnotationAssertion( "InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1") AnnotationAssertion( "OLVCFLKTBJRLHI-AXAPSJFSSA-M") AnnotationAssertion( "461.49500") AnnotationAssertion( "461.07073") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4896877") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-hydroxy-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefamandole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefoxitin(1-)) AnnotationAssertion( "A cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H16N3O7S2") AnnotationAssertion( "InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1") AnnotationAssertion( "WZOZEZRFJCJXNZ-ZBFHGGJFSA-M") AnnotationAssertion( "426.44400") AnnotationAssertion( "426.04352") AnnotationAssertion( "[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4045290") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4045290") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefoxitin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefazolin(1-)) AnnotationAssertion( "A cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H13N8O4S3") AnnotationAssertion( "InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1") AnnotationAssertion( "MLYYVTUWGNIJIB-BXKDBHETSA-M") AnnotationAssertion( "453.49900") AnnotationAssertion( "453.02274") AnnotationAssertion( "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4241223") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1H-tetrazol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefazolin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftriaxone(1-)) AnnotationAssertion( "A cephalosporin carboxylis acid anion having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups, formed by proton loss from the carboxy group of ceftriaxone.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H17N8O7S3") AnnotationAssertion( "InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/p-1/b24-8-/t9-,15-/m1/s1") AnnotationAssertion( "VAAUVRVFOQPIGI-SPQHTLEESA-M") AnnotationAssertion( "553.57200") AnnotationAssertion( "553.03878") AnnotationAssertion( "[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7066100") AnnotationAssertion( "MetaCyc:CPD-12294") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7066100") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53658") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftriaxone(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biguanides) AnnotationAssertion( "A class of oral hypoglycemic drugs used for diabetes mellitus or prediabetes treatment. They have a structure based on the 2-carbamimidoylguanidine skeleton.") AnnotationAssertion( "CHEBI:35529") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biguanides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxazinoquinoline) AnnotationAssertion( "Any organic heterotricyclic compound based on a skeleton comprised of an oxazine ring fused onto a quinoline system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxazinoquinolines") AnnotationAssertion( "CHEBI:53665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazinoquinoline") SubClassOf( ) # Class: (cefadroxil(1-)) AnnotationAssertion( "A cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H16N3O5S") AnnotationAssertion( "InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1") AnnotationAssertion( "BOEGTKLJZSQCCD-UEKVPHQBSA-M") AnnotationAssertion( "362.38000") AnnotationAssertion( "362.08162") AnnotationAssertion( "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefadroxil(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefotaxime(1-)) AnnotationAssertion( "A cephalosporin carboxylic acid anion having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-groups, formed by proton loss from the carboxy group of the cephalosporin cefotaxime.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H16N5O7S2") AnnotationAssertion( "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1") AnnotationAssertion( "GPRBEKHLDVQUJE-QSWIMTSFSA-M") AnnotationAssertion( "454.45800") AnnotationAssertion( "454.04966") AnnotationAssertion( "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8174207") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1794119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8174207") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefotaxime(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftazidime(1-)) AnnotationAssertion( "A cephalosporin carboxylic acid anion formed by proton loss from the carboxy group of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H21N6O7S2") AnnotationAssertion( "InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1") AnnotationAssertion( "ORFOPKXBNMVMKC-DWVKKRMSSA-M") AnnotationAssertion( "545.56800") AnnotationAssertion( "545.09186") AnnotationAssertion( "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C([O-])=O)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6630563") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1795652") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6630563") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxylatopropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "CHEBI:53676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftazidime(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinoline yellow) AnnotationAssertion( "A quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C18H11NO2") AnnotationAssertion( "InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H") AnnotationAssertion( "IZMJMCDDWKSTTK-UHFFFAOYSA-N") AnnotationAssertion( "273.28540") AnnotationAssertion( "273.07898") AnnotationAssertion( "O=C1C(C(=O)c2ccccc12)c1ccc2ccccc2n1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1536880") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-08-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21943509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23421463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6684529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6685013") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1536880") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(quinolin-2-yl)-1H-indene-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11641 Yellow") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-Quinolyl)-1,3-indandione") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-Quinolyl)-1,3-indanedione") AnnotationAssertion(Annotation( "ChEBI") "D and C Yellow 11") AnnotationAssertion(Annotation( "ChEBI") "D and C Yellow No. 11") AnnotationAssertion(Annotation( "ChemIDplus") "D&C Yellow No 11") AnnotationAssertion(Annotation( "ChemIDplus") "Erio Chinoline Yellow 4G") AnnotationAssertion(Annotation( "ChemIDplus") "Quinophthalone") AnnotationAssertion( "CHEBI:53700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinoline yellow") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.205 (IMP dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of IMP dehydrogenase (EC 1.1.1.205), so blocking de novo biosynthesis of purine nucleotides.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.205 (IMP dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.205 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.205 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IMP dehydrogenase (EC 1.1.1.205) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IMP dehydrogenase (EC 1.1.1.205) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IMP dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IMP dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IMP oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IMP oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IMP:NAD(+) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IMP:NAD(+) oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosinate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosinate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosine 5'-monophosphate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosine monophosphate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosine monophosphate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosine monophosphate oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosine monophosphate oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosinic acid dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosinic acid dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:53746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.205 (IMP dehydrogenase) inhibitor") SubClassOf( ) # Class: (triolein) AnnotationAssertion( "A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil.") AnnotationAssertion( "0") AnnotationAssertion( "C57H104O6") AnnotationAssertion( "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-") AnnotationAssertion( "PHYFQTYBJUILEZ-IUPFWZBJSA-N") AnnotationAssertion( "885.43210") AnnotationAssertion( "884.78329") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\\C=C/CCCCCCCC)OC(=O)CCCCCCC\\C=C/CCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1718692") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122-32-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:122-32-7") AnnotationAssertion( "HMDB:HMDB0005453") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGL03010250") AnnotationAssertion( "MetaCyc:CPD-11691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23475189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24288099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24489110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24604600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24810291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24859695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25045169") AnnotationAssertion( "PPDB:491") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1718692") AnnotationAssertion( "Wikipedia:Triolein") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2,3-tri-(9Z-octadecenoyl)-glycerol") AnnotationAssertion(Annotation( "UniProt") "1,2,3-tri-(9Z-octadecenoyl)-glycerol") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerin trioleate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol trioleate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol triolein") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol, tri(cis-9-octadecenoate)") AnnotationAssertion(Annotation( "ChemIDplus") "Glyceryl trioleate") AnnotationAssertion(Annotation( "ChemIDplus") "Glyceryl-1,2,3-trioleate") AnnotationAssertion(Annotation( "ChemIDplus") "Oleic acid triglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Oleic triglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Olein") AnnotationAssertion(Annotation( "ChemIDplus") "Oleyl triglyceride") AnnotationAssertion(Annotation( "HMDB") "TG(18:1(9Z)/18:1(9Z)/18:1(9Z))[iso]") AnnotationAssertion(Annotation( "ChemIDplus") "Trioleoylglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Trioleoylglycerol") AnnotationAssertion(Annotation( "IUPAC") "propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate") AnnotationAssertion( "CHEBI:53753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triolein") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (HIV-1 reverse transcriptase inhibitor) AnnotationAssertion( "An entity which inhibits the activity of HIV-1 reverse transcriptase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HIV-1 reverse transcriptase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reverse transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reverse transcriptase inhibitors") AnnotationAssertion( "CHEBI:53756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HIV-1 reverse transcriptase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (eszopiclone) AnnotationAssertion( "The (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17ClN6O3") AnnotationAssertion( "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1") AnnotationAssertion( "GBBSUAFBMRNDJC-INIZCTEOSA-N") AnnotationAssertion( "388.80800") AnnotationAssertion( "388.10507") AnnotationAssertion( "CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8794636") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138729-47-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:138729-47-2") AnnotationAssertion( "DrugBank:DB00402") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1068") AnnotationAssertion( "KEGG:D02624") AnnotationAssertion( "Wikipedia:Eszopiclone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Zopiclone") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-Zopiclone") AnnotationAssertion(Annotation( "DrugBank") "Esopiclone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "eszopiclone") AnnotationAssertion( "CHEBI:53760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eszopiclone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((5R)-zopiclone) AnnotationAssertion( "The (5R)-enantiomer of zopiclone.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17ClN6O3") AnnotationAssertion( "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1") AnnotationAssertion( "GBBSUAFBMRNDJC-MRXNPFEDSA-N") AnnotationAssertion( "388.80800") AnnotationAssertion( "388.10507") AnnotationAssertion( "CN1CCN(CC1)C(=O)O[C@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10709343") AnnotationAssertion( "DrugBank:DB01198") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "zopiclone") AnnotationAssertion( "CHEBI:53762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(5R)-zopiclone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acenocoumarol) AnnotationAssertion( "A hydroxycoumarin that is warfarin in which the hydrogen at position 4 of the phenyl substituent is replaced by a nitro group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H15NO6") AnnotationAssertion( "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3") AnnotationAssertion( "VABCILAOYCMVPS-UHFFFAOYSA-N") AnnotationAssertion( "353.32550") AnnotationAssertion( "353.08994") AnnotationAssertion( "CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O") AnnotationAssertion( "CHEBI:494206") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1269370") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:152-72-7") AnnotationAssertion(Annotation( "DrugBank") "CAS:152-72-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:152-72-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:152-72-7") AnnotationAssertion( "DrugBank:DB01418") AnnotationAssertion( "KEGG:D07064") AnnotationAssertion( "LINCS:LSM-5112") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17275317") AnnotationAssertion( "Patent:US2648682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1269370") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(alpha-(p-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") "Acenocoumarin") AnnotationAssertion(Annotation( "ChemIDplus") "Acenocumarolo") AnnotationAssertion(Annotation( "ChemIDplus") "Acenokumarin") AnnotationAssertion(Annotation( "DrugBank") "Nicoumalone") AnnotationAssertion(Annotation( "DrugBank") "Nicumalon") AnnotationAssertion(Annotation( "DrugBank") "Nitrophenylacetylethyl-4-hydroxycoumarine") AnnotationAssertion(Annotation( "DrugBank") "Nitrovarfarian") AnnotationAssertion(Annotation( "DrugBank") "Nitrowarfarin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "acenocoumarol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acenocoumarol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "acenocoumarolum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acenocumarol") AnnotationAssertion( "CHEBI:53766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acenocoumarol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chloramine T) AnnotationAssertion( "An organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7ClNNaO2S") AnnotationAssertion( "InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1") AnnotationAssertion( "VDQQXEISLMTGAB-UHFFFAOYSA-N") AnnotationAssertion( "227.64400") AnnotationAssertion( "226.97837") AnnotationAssertion( "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3599375") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-65-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-65-1") AnnotationAssertion( "KEGG:D02445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10513008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11601449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24195278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24213014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2758361") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3599375") AnnotationAssertion( "Wikipedia:Chloramine_T") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium chloro[(4-methylphenyl)sulfonyl]azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(N-Chloro-p-toluenesulfonamido)sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Acti-chlore") AnnotationAssertion(Annotation( "ChemIDplus") "Chloralone") AnnotationAssertion(Annotation( "ChemIDplus") "Chloramine-T") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Chloramine-t") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorasan") AnnotationAssertion(Annotation( "ChemIDplus") "Chloraseptine") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorazan") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorazene") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorazone") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorina Aktivin") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorosol") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorozone") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorseptol") AnnotationAssertion(Annotation( "ChemIDplus") "Heliogen") AnnotationAssertion(Annotation( "ChemIDplus") "Mannolite") AnnotationAssertion(Annotation( "ChemIDplus") "Monochloramine T") AnnotationAssertion(Annotation( "ChemIDplus") "Multichlor") AnnotationAssertion(Annotation( "ChemIDplus") "N-Chloro-p-toluenesulfonamide sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium N-chloro-p-toluenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium chloramine T") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium p-toluenesulfonchloramide") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium p-toluenesulfonylchloramide") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium tosylchloramide") AnnotationAssertion(Annotation( "ChemIDplus") "Tampules") AnnotationAssertion(Annotation( "ChemIDplus") "Tochlorine") AnnotationAssertion(Annotation( "ChemIDplus") "Tolamine") AnnotationAssertion(Annotation( "ChemIDplus") "Tosilcloramida sodica") AnnotationAssertion(Annotation( "ChemIDplus") "Tosylchloramide sodique") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tosylchloramide sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Tosylchloramidum natricum") AnnotationAssertion( "CHEBI:53767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloramine T") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aceprometazine) AnnotationAssertion( "A phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2OS") AnnotationAssertion( "InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3") AnnotationAssertion( "XLOQNFNTQIRSOX-UHFFFAOYSA-N") AnnotationAssertion( "326.45600") AnnotationAssertion( "326.14528") AnnotationAssertion( "CC(CN1c2ccccc2Sc2ccc(cc12)C(C)=O)N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:38528") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13461-01-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:13461-01-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13461-01-3") AnnotationAssertion( "DrugBank:DB01615") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:50") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:38528") AnnotationAssertion( "Wikipedia:Aceprometazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "Acepromethazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "aceprometazina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "aceprometazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aceprometazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "aceprometazinum") AnnotationAssertion( "CHEBI:53770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aceprometazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3'''-O-acetyldigitoxin) AnnotationAssertion( "A cardenolide glycoside compound consisting of digitoxin having an acetyl substituent at the 3-position on the D-ribo-hexopyranosyl residue at the non-reducing end.") AnnotationAssertion( "0") AnnotationAssertion( "C43H66O14") AnnotationAssertion( "InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1") AnnotationAssertion( "HPMZBILYSWLILX-UMDUKNJSSA-N") AnnotationAssertion( "806.97570") AnnotationAssertion( "806.44526") AnnotationAssertion( "[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:77291") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1111-39-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1111-39-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7263-26-5") AnnotationAssertion( "DrugBank:DB00511") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:67") AnnotationAssertion( "KEGG:C16749") AnnotationAssertion( "KEGG:D06881") AnnotationAssertion( "KEGG:G02557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10202961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13443540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13533294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13948234") AnnotationAssertion( "Patent:US2776963") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3beta-[3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetyl-digitoxin-alpha") AnnotationAssertion(Annotation( "KEGG_GLYCAN") "Acetyldiginatin") AnnotationAssertion(Annotation( "KEGG_GLYCAN") "Acetylgitaloxin") AnnotationAssertion(Annotation( "KEGG_GLYCAN") "Acetylgitoxin") AnnotationAssertion(Annotation( "ChemIDplus") "Desglucolanatoside A") AnnotationAssertion(Annotation( "ChemIDplus") "Digitoxin 3'''-acetate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetildigitoxina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "acetyldigitoxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acetyldigitoxinum") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Acetyldigitoxin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Acetylgitaloxin") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Monoacetyldigitoxin") AnnotationAssertion( "CHEBI:53773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3'''-O-acetyldigitoxin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tergitol) AnnotationAssertion( "A poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-nonylphenyl ether.") AnnotationAssertion( "0") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-(4-nonylphenyl)-omega-hydroxypoly(oxyethylene)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:53774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tergitol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tergitol NP-9) AnnotationAssertion( "A tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C33H60O10") AnnotationAssertion( "InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3") AnnotationAssertion( "FBWNMEQMRUMQSO-UHFFFAOYSA-N") AnnotationAssertion( "616.82350") AnnotationAssertion( "616.41865") AnnotationAssertion( "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2031786") AnnotationAssertion( "KEGG:D06490") AnnotationAssertion( "LINCS:LSM-3971") AnnotationAssertion( "Wikipedia:Nonoxynol-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "Nonaethylene glycol mono(nonylphenyl) ether") AnnotationAssertion(Annotation( "ChemIDplus") "Nonaethylene glycol nonylphenyl ether") AnnotationAssertion(Annotation( "KEGG_DRUG") "Nonoxynol 9") AnnotationAssertion(Annotation( "ChemIDplus") "Nonylphenol octa(oxyethylene) ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "PEG-9 Nonyl phenyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Polyoxyethylene (9) nonyl phenyl ether") AnnotationAssertion(Annotation( "SUBMITTER") "Tergitol NP9") AnnotationAssertion(Annotation( "KEGG_DRUG") "p-Nonylphenyl polyethylene glycol ether") AnnotationAssertion( "CHEBI:53775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tergitol NP-9") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alclometasone) AnnotationAssertion( "A prednisolone compound having an alpha-chloro substituent at the 7-position and an alpha-methyl substituent at the 16-position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29ClO5") AnnotationAssertion( "InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "FJXOGVLKCZQRDN-PHCHRAKRSA-N") AnnotationAssertion( "408.91600") AnnotationAssertion( "408.17035") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6439798") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67452-97-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:67452-97-5") AnnotationAssertion( "DrugBank:DB00240") AnnotationAssertion( "KEGG:D07116") AnnotationAssertion( "Patent:US4076708") AnnotationAssertion( "Patent:US4124707") AnnotationAssertion( "Wikipedia:Alclometasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7alpha-Chloro-16alpha-methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") "Aclometasone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alclometasone") AnnotationAssertion( "CHEBI:53776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alclometasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (almitrine) AnnotationAssertion( "A triamino-1,3,5-triazine compound having allylamino substituents at the 2- and 4-positions and a 4-(bis(p-fluorophenyl)methyl)-1-piperazinyl group at the 6-position.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29F2N7") AnnotationAssertion( "InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)") AnnotationAssertion( "OBDOVFRMEYHSQB-UHFFFAOYSA-N") AnnotationAssertion( "477.55220") AnnotationAssertion( "477.24525") AnnotationAssertion( "Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:595996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27469-53-0") AnnotationAssertion(Annotation( "DrugBank") "CAS:27469-53-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:27469-53-0") AnnotationAssertion( "DrugBank:DB01430") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:127") AnnotationAssertion( "KEGG:D07126") AnnotationAssertion( "Patent:DE1947332") AnnotationAssertion( "Patent:US3647794") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "almitrina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "almitrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "almitrinum") AnnotationAssertion( "CHEBI:53778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "almitrine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-chlorotoluene-p-sulfonamide) AnnotationAssertion( "Toluene-p-sulfonamide chlorinated at nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8ClNO2S") AnnotationAssertion( "InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3") AnnotationAssertion( "NXTVQNIVUKXOIL-UHFFFAOYSA-N") AnnotationAssertion( "205.66200") AnnotationAssertion( "204.99643") AnnotationAssertion( "Cc1ccc(cc1)S(=O)(=O)NCl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1955353") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-86-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3088") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-chloro-4-methylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-chloro-p-toluenesulfonamide") AnnotationAssertion( "CHEBI:53782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-chlorotoluene-p-sulfonamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antispasmodic drug) AnnotationAssertion( "A drug that suppresses spasms. These are usually caused by smooth muscle contraction, especially in tubular organs. The effect is to prevent spasms of the stomach, intestine or urinary bladder.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antispasmodics") AnnotationAssertion( "CHEBI:53784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antispasmodic drug") SubClassOf( ) # Class: (chloro(p-tolylsulfonyl)azanide) AnnotationAssertion( "-1") AnnotationAssertion( "C7H7ClNO2S") AnnotationAssertion( "InChI=1S/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1") AnnotationAssertion( "RVUJJZCNKLABMP-UHFFFAOYSA-N") AnnotationAssertion( "204.65500") AnnotationAssertion( "203.98915") AnnotationAssertion( "Cc1ccc(cc1)S(=O)(=O)[N-]Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3591308") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "chloro[(4-methylphenyl)sulfonyl]azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chloramine T anion") AnnotationAssertion(Annotation( "ChEBI") "chloramine-T anion") AnnotationAssertion( "CHEBI:53787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloro(p-tolylsulfonyl)azanide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridochromene) AnnotationAssertion( "An organic heterotricyclic compound composed of a pyridine ring fused to a chromene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chromenopyridine") AnnotationAssertion(Annotation( "ChEBI") "chromenopyridines") AnnotationAssertion(Annotation( "ChEBI") "pyridochromenes") AnnotationAssertion( "CHEBI:53792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridochromene") SubClassOf( ) # Class: (dibenzooxazepine) AnnotationAssertion( "An organic heterotricyclic compound consisting of two benzene rings fused to a seven-membered ring containing one oxygen and one nitrogen atom.") AnnotationAssertion( "CHEBI:50840") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dibenzooxazepines") AnnotationAssertion(Annotation( "ChEBI") "dibenzoxazepine") AnnotationAssertion(Annotation( "ChEBI") "dibenzoxazepines") AnnotationAssertion( "CHEBI:53802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dibenzooxazepine") SubClassOf( ) # Class: (glimepiride) AnnotationAssertion( "0") AnnotationAssertion( "C24H34N4O5S") AnnotationAssertion( "InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-") AnnotationAssertion( "WIGIZIANZCJQQY-RUCARUNLSA-N") AnnotationAssertion( "490.61600") AnnotationAssertion( "490.22499") AnnotationAssertion( "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]2CC[C@H](C)CC2)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93479-97-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93479-97-1") AnnotationAssertion( "DrugBank:DB00222") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1300") AnnotationAssertion( "HMDB:HMDB0014367") AnnotationAssertion( "KEGG:C07669") AnnotationAssertion( "KEGG:D00593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11199230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12369756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12852703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22469262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23305037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8141820") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7731873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((p-(2-(3-Ethyl-4-methyl-2-oxo-3-pyrroline-1-carboxamido)ethyl)phenyl)sulfonyl)-3-(trans-4-methylcyclohexyl)urea") AnnotationAssertion(Annotation( "IUPAC") "1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Amaryl") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gimepiride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glimepirida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glimepiride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glimepiridum") AnnotationAssertion( "CHEBI:5383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glimepiride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glipizide) AnnotationAssertion( "An N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27N5O4S") AnnotationAssertion( "InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)") AnnotationAssertion( "ZJJXGWJIGJFDTL-UHFFFAOYSA-N") AnnotationAssertion( "445.53500") AnnotationAssertion( "445.17838") AnnotationAssertion( "Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29094-61-9") AnnotationAssertion( "DrugBank:DB01067") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1301") AnnotationAssertion( "HMDB:HMDB0015200") AnnotationAssertion( "KEGG:D00335") AnnotationAssertion( "LINCS:LSM-2251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11147395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23230096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24418334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24444583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2665487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3143256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:389600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3923454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7660535") AnnotationAssertion( "Patent:DE2012138") AnnotationAssertion( "Patent:US3669966") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:903495") AnnotationAssertion( "Wikipedia:Glipizide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Aldiab") AnnotationAssertion(Annotation( "ChemIDplus") "CP 28,720") AnnotationAssertion(Annotation( "ChemIDplus") "CP 28720") AnnotationAssertion(Annotation( "ChemIDplus") "CP-28,720") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Digrin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dipazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glibenese") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glibetin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glican") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glidiab") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glipid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gluco-Rite") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glucolip") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Glucotrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glucozide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glupitel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glupizide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glyde") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Glydiazinamide") AnnotationAssertion(Annotation( "ChemIDplus") "K 4024") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Melizide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mindiab") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minidab") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minidiab") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Minodiab") AnnotationAssertion(Annotation( "ChemIDplus") "N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-N'-cyclohexylurea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Napizide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ozidia") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sucrazide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glipizida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glipizide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glipizidum") AnnotationAssertion( "CHEBI:5384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glipizide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucagon) AnnotationAssertion( "A 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.") AnnotationAssertion( "0") AnnotationAssertion( "C153H225N43O49S") AnnotationAssertion( "InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1") AnnotationAssertion( "MASNOZXLGMXCHN-ZLPAWPGGSA-N") AnnotationAssertion( "3482.74700") AnnotationAssertion( "3480.61570") AnnotationAssertion( "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16941-32-5") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9007-92-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9007-92-5") AnnotationAssertion( "DrugBank:DB00040") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2994") AnnotationAssertion( "KEGG:C01501") AnnotationAssertion( "KEGG:D00116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21940356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22014161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22154917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22166985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22167521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22227186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22286080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22294753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22318544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22334714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22399501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22438981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22454291") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13191924") AnnotationAssertion( "Wikipedia:Glucagon") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucagon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-histidyl-L-seryl-L-glutaminylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-tyrosyl-L-seryl-L-lysyl-L-tyrosyl-L-leucyl-L-alpha-aspartyl-L-seryl-L-arginyl-L-arginyl-L-alanyl-L-glutaminyl-L-alpha-aspartyl-L-phenylalanyl-L-valyl-L-glutaminyl-L-tryptophyl-L-leucyl-L-methionyl-L-asparaginyl-L-threonine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Glucagone") AnnotationAssertion(Annotation( "ChEBI") "HSQGTFTSDYSKYLDSRRAQDFVQWLMNT") AnnotationAssertion(Annotation( "ChEBI") "His-Ser-Gln-Gly-Thr-Phe-Thr-Ser-Asp-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr") AnnotationAssertion(Annotation( "ChemIDplus") "His-ser-glu(nh2)-gly-thr-phe-thr-ser-asp-tyr-ser-lys-tyr-leu-asp-ser-arg-arg-ala-glu(NH2)-asp-phe-val-glu(NH2)-trp-leu-met-asp(NH2)-thr") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glucagon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glucagonum") AnnotationAssertion( "CHEBI:5391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucagon") SubClassOf( ) # Class: (glucosamine) AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO5") AnnotationAssertion( "179.171") AnnotationAssertion( "179.07937") AnnotationAssertion( "DrugBank:DB01296") AnnotationAssertion( "KEGG:C01811") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-deoxyglucose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glucosamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "glucosamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-2-deoxy-glucose") AnnotationAssertion(Annotation( "JCBN") "GlcN") AnnotationAssertion(Annotation( "ChEBI") "Glucosamin") AnnotationAssertion(Annotation( "ChEBI") "Glukosamin") AnnotationAssertion( "CHEBI:5417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucosamine") SubClassOf( ) # Class: (piperidine-2,6-dione) AnnotationAssertion( "A dicarboximide that is piperidine which is substituted by oxo groups at positions 2 and 6.") AnnotationAssertion( "0") AnnotationAssertion( "C5H7NO2") AnnotationAssertion( "InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)") AnnotationAssertion( "KNCYXPMJDCCGSJ-UHFFFAOYSA-N") AnnotationAssertion( "113.11460") AnnotationAssertion( "113.04768") AnnotationAssertion( "O=C1CCCC(=O)N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:110052") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1121-89-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1121-89-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1121-89-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:971891") AnnotationAssertion( "KEGG:C07275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10783491") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:110052") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperidine-2,6-dione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperidine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-Diketopiperidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-piperidinedione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutarimide") AnnotationAssertion( "CHEBI:5435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidine-2,6-dione") SubClassOf( ) SubClassOf( ) # Class: (Glutethimide) AnnotationAssertion( "0") AnnotationAssertion( "C13H15NO2") AnnotationAssertion( "InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)") AnnotationAssertion( "JMBQKKAJIKAWKF-UHFFFAOYSA-N") AnnotationAssertion( "217.264") AnnotationAssertion( "217.11028") AnnotationAssertion( "CCC1(CCC(=O)NC1=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-21-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1313") AnnotationAssertion( "HMDB:HMDB0015505") AnnotationAssertion( "KEGG:C07489") AnnotationAssertion( "KEGG:D00532") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutethimide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Ethyl-2-phenylglutarimide") AnnotationAssertion(Annotation( "DrugCentral") "elrodorm") AnnotationAssertion(Annotation( "DrugCentral") "glimid") AnnotationAssertion(Annotation( "DrugCentral") "glutethimid") AnnotationAssertion(Annotation( "DrugCentral") "glutetimid") AnnotationAssertion(Annotation( "DrugCentral") "noxiron") AnnotationAssertion(Annotation( "DrugCentral") "noxyron") AnnotationAssertion(Annotation( "DrugCentral") "sarodormin") AnnotationAssertion( "CHEBI:5439") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Glutethimide") SubClassOf( ) # Class: (glyburide) AnnotationAssertion( "An N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28ClN3O5S") AnnotationAssertion( "InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)") AnnotationAssertion( "ZNNLBTZKUZBEKO-UHFFFAOYSA-N") AnnotationAssertion( "494.00400") AnnotationAssertion( "493.14382") AnnotationAssertion( "COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2230085") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10238-21-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10238-21-8") AnnotationAssertion( "DrugBank:DB01016") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1314") AnnotationAssertion( "KEGG:C07022") AnnotationAssertion( "KEGG:D00336") AnnotationAssertion( "LINCS:LSM-2811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16081479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797618") AnnotationAssertion( "Patent:NL6603398") AnnotationAssertion( "Patent:NL6610580") AnnotationAssertion( "Patent:US3454635") AnnotationAssertion( "Wikipedia:Glibenclamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-N-(2-{4-[N-(N-cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glyburide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea") AnnotationAssertion(Annotation( "ChemIDplus") "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Diabeta") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Glynase") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Micronase") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "glibenclamida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "glibenclamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "glibenclamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "glibenclamidum") AnnotationAssertion( "CHEBI:5441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glyburide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gonadorelin) AnnotationAssertion( "A ten-membered synthetic oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, glycyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence.") AnnotationAssertion( "0") AnnotationAssertion( "C55H75N17O13") AnnotationAssertion( "InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1") AnnotationAssertion( "XLXSAKCOAKORKW-AQJXLSMYSA-N") AnnotationAssertion( "1182.29010") AnnotationAssertion( "1181.57303") AnnotationAssertion( "CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33515-09-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33515-09-2") AnnotationAssertion( "DrugBank:DB00644") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2958") AnnotationAssertion( "KEGG:C07607") AnnotationAssertion( "KEGG:D08027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21872303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22112812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22289217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22504307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22761896") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:741807") AnnotationAssertion( "Wikipedia:Gonadorelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosylglycyl-L-leucyl-L-arginyl-L-prolylglycinamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gonadorelin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-oxo-PHWSYGLRPGNH2") AnnotationAssertion(Annotation( "ChemIDplus") "Follicle-stimulating hormone-releasing factor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GnRH-I") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gonadoliberin I") AnnotationAssertion(Annotation( "DrugBank") "Gonadotropin-releasing factor") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gonadotropin-releasing hormone I") AnnotationAssertion(Annotation( "ChemIDplus") "LH-Releasing factor") AnnotationAssertion(Annotation( "ChemIDplus") "LH-Releasing hormone") AnnotationAssertion(Annotation( "ChemIDplus") "Luteinizing hormone-releasing factor") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "gonadorelin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gonadorelina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "gonadorelinum") AnnotationAssertion(Annotation( "ChEBI") "luliberin") AnnotationAssertion(Annotation( "ChemIDplus") "p-Glu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2") AnnotationAssertion( "CHEBI:5520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gonadorelin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Goserelin) AnnotationAssertion( "0") AnnotationAssertion( "C59H84N18O14") AnnotationAssertion( "InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1") AnnotationAssertion( "BLCLNMBMMGCOAS-URPVMXJPSA-N") AnnotationAssertion( "1269.413") AnnotationAssertion( "1268.64144") AnnotationAssertion( "C([C@H](NC([C@H](CC1=CNC=N1)NC(=O)[C@@H]2CCC(N2)=O)=O)C(N[C@H](C(N[C@@H](CC3=CC=C(C=C3)O)C(N[C@@H](C(N[C@H](C(N[C@H](C(=O)N4[C@H](C(NNC(N)=O)=O)CCC4)CCCNC(=N)N)=O)CC(C)C)=O)COC(C)(C)C)=O)=O)CO)=O)C=5C6=C(NC5)C=CC=C6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65807-02-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1327") AnnotationAssertion( "HMDB:HMDB0014259") AnnotationAssertion( "KEGG:D00573") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Goserelin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Decapeptide I") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Goserelin acetate") AnnotationAssertion(Annotation( "DrugCentral") "zoladex") AnnotationAssertion( "CHEBI:5523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Goserelin") SubClassOf( ) # Class: (gramicidin S) AnnotationAssertion( "0") AnnotationAssertion( "C60H92N12O10") AnnotationAssertion( "InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1") AnnotationAssertion( "IUAYMJGZBVDSGL-XNNAEKOYSA-N") AnnotationAssertion( "1141.44736") AnnotationAssertion( "1140.70594") AnnotationAssertion( "[H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@]1([H])CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC2=O)C(C)C)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:113-73-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113-73-5") AnnotationAssertion( "KEGG:C11218") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,10-anhydro(L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithine)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Gramicidin S") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cyclo(L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl)") AnnotationAssertion(Annotation( "ChemIDplus") "Gramicidin C") AnnotationAssertion(Annotation( "ChemIDplus") "Gramicin S 1") AnnotationAssertion(Annotation( "ChEBI") "Gramicin S-A") AnnotationAssertion(Annotation( "ChEBI") "gramicidin") AnnotationAssertion( "CHEBI:5530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gramicidin S") SubClassOf( ) # Class: (alcuronium) AnnotationAssertion( "An indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant.") AnnotationAssertion( "+2") AnnotationAssertion( "C44H50N4O2") AnnotationAssertion( "InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1") AnnotationAssertion( "MUQUYTSLDVKIOF-CHJKCJHBSA-N") AnnotationAssertion( "666.89340") AnnotationAssertion( "666.39228") AnnotationAssertion( "[H][C@]12C[C@@]3([H])[C@@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)c1ccccc1N1\\C=C3\\[C@@]5([H])C[C@@]6([H])[C@@]7(CC[N@@+]6(CC=C)C\\C5=C\\CO)c5ccccc5N(\\C=C2/[C@@]41[H])[C@@]37[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4101239") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23214-96-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12039641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7818127") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4101239") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)") AnnotationAssertion(Annotation( "ChemIDplus") "Alcuronum") AnnotationAssertion(Annotation( "ChemIDplus") "Alloferine") AnnotationAssertion(Annotation( "ChemIDplus") "Diallylbis(nortoxiferine)") AnnotationAssertion(Annotation( "ChemIDplus") "Diallylnortoxiferine") AnnotationAssertion(Annotation( "ChemIDplus") "Diallyltoxiferine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N'-Diallylnortoxiferinium") AnnotationAssertion(Annotation( "ChEBI") "N,N'-diallyl-bis-nor-toxiferine") AnnotationAssertion( "CHEBI:55313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alcuronium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mu-opioid receptor agonist) AnnotationAssertion( "A compound that exhibits agonist activity at the mu-opioid receptor.") AnnotationAssertion( "CHEBI:50136") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mu opioid agonist") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid agonists") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid receptor agonists") AnnotationAssertion( "CHEBI:55322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mu-opioid receptor agonist") SubClassOf( ) SubClassOf( ) # Class: (antidiarrhoeal drug) AnnotationAssertion( "Any drug found useful in the symptomatic treatment of diarrhoea.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheal") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheal agent") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheal agents") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheal drug") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheal drugs") AnnotationAssertion(Annotation( "ChEBI") "antidiarrheals") AnnotationAssertion(Annotation( "ChEBI") "antidiarrhoeal") AnnotationAssertion(Annotation( "ChEBI") "antidiarrhoeal agent") AnnotationAssertion(Annotation( "ChEBI") "antidiarrhoeal agents") AnnotationAssertion(Annotation( "ChEBI") "antidiarrhoeal drugs") AnnotationAssertion(Annotation( "ChEBI") "antidiarrhoeals") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltic") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltic agent") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltic agents") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltic drug") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltic drugs") AnnotationAssertion(Annotation( "ChEBI") "antiperistaltics") AnnotationAssertion( "CHEBI:55323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidiarrhoeal drug") SubClassOf( ) # Class: (gastrointestinal drug) AnnotationAssertion( "A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gastrointestinal agent") AnnotationAssertion(Annotation( "ChEBI") "gastrointestinal agents") AnnotationAssertion(Annotation( "ChEBI") "gastrointestinal drugs") AnnotationAssertion( "CHEBI:55324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gastrointestinal drug") SubClassOf( ) # Class: (n-pentyl nitrite) AnnotationAssertion( "A nitrite ester having n-pentyl as the alkyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3") AnnotationAssertion( "CSDTZUBPSYWZDX-UHFFFAOYSA-N") AnnotationAssertion( "117.14630") AnnotationAssertion( "117.07898") AnnotationAssertion( "CCCCCON=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1701241") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:463-04-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:463-04-7") AnnotationAssertion( "DrugBank:DB01612") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:164546") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Nitropentane") AnnotationAssertion(Annotation( "ChemIDplus") "Amyl nitrite") AnnotationAssertion(Annotation( "ChemIDplus") "Nitramyl") AnnotationAssertion(Annotation( "ChemIDplus") "Pentyl nitrite") AnnotationAssertion(Annotation( "ChemIDplus") "n-Amyl nitrite") AnnotationAssertion(Annotation( "ChEBI") "pentyl nitrite") AnnotationAssertion( "CHEBI:55344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "n-pentyl nitrite") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anidulafungin) AnnotationAssertion( "A semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis.") AnnotationAssertion( "0") AnnotationAssertion( "C58H73N7O17") AnnotationAssertion( "InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1") AnnotationAssertion( "JHVAMHSQVVQIOT-MFAJLEFUSA-N") AnnotationAssertion( "1140.23690") AnnotationAssertion( "1139.50629") AnnotationAssertion( "CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7408417") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:166663-25-8") AnnotationAssertion(Annotation( "DrugBank") "CAS:166663-25-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:166663-25-8") AnnotationAssertion( "DrugBank:DB00362") AnnotationAssertion( "KEGG:D03211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15482216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16770294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17316149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19072176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19113794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19877739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19877740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19877741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19877742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24165173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24955796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25473029") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7408417") AnnotationAssertion( "Wikipedia:Anidulafungin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Eraxis") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anidulafungin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "anidulafungina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "anidulafungine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "anidulafunginum") AnnotationAssertion( "CHEBI:55346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anidulafungin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (vitamin K antagonist) AnnotationAssertion( "A class of anticoagulants which act by inhibiting the action of vitamin K.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin K antagonists") AnnotationAssertion( "CHEBI:55347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin K antagonist") SubClassOf( ) # Class: (ceftizoxime) AnnotationAssertion( "A parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position.") AnnotationAssertion( "0") AnnotationAssertion( "C13H13N5O5S2") AnnotationAssertion( "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1") AnnotationAssertion( "NNULBSISHYWZJU-LLKWHZGFSA-N") AnnotationAssertion( "383.40300") AnnotationAssertion( "383.03581") AnnotationAssertion( "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion( "CHEBI:112105") AnnotationAssertion( "CHEBI:3511") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5777502") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68401-81-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68401-81-0") AnnotationAssertion( "DrugBank:DB01332") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:563") AnnotationAssertion( "KEGG:C06890") AnnotationAssertion( "KEGG:D07658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11452157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11711261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15716453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22726927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23394621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5777502") AnnotationAssertion( "Wikipedia:Ceftizoxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "CEFTIZOXIME") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ceftizoxime") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEMBL") "CEFIZOX") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftizoxima") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftizoxime") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceftizoximum") AnnotationAssertion(Annotation( "ChemIDplus") "syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid") AnnotationAssertion( "CHEBI:553473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftizoxime") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neurokinin-1 receptor antagonist) AnnotationAssertion( "An antagonist at the neurokinin-1 receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NK-1 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "NK-1 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "NK1 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "NK1 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "neurokinin-1 receptor antagonists") AnnotationAssertion( "CHEBI:55350") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurokinin-1 receptor antagonist") SubClassOf( ) # Class: (substance P receptor antagonist) AnnotationAssertion( "An antagonist at the substance P receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "substance P receptor antagonists") AnnotationAssertion( "CHEBI:55351") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "substance P receptor antagonist") SubClassOf( ) # Class: (alpha-hexylcinnamaldehyde) AnnotationAssertion( "A member of the class of cinnamaldehydes carrying a hexyl substituent at the alpha-position.") AnnotationAssertion( "0") AnnotationAssertion( "C15H20O") AnnotationAssertion( "InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+") AnnotationAssertion( "GUUHFMWKWLOQMM-NTCAYCPXSA-N") AnnotationAssertion( "216.31870") AnnotationAssertion( "216.15142") AnnotationAssertion( "CCCCCC\\C(C=O)=C/c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2502968") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:101-86-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:101-86-0") AnnotationAssertion( "HMDB:HMDB0031736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16456532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22302311") AnnotationAssertion( "Patent:US5792467") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2502968") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-2-benzylideneoctanal") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hexylcinnamaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Phenylmethylene)octanal") AnnotationAssertion(Annotation( "ChemIDplus") "2-Benzylideneoctanal") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hexyl-3-phenyl-2-propenal") AnnotationAssertion(Annotation( "ChEBI") "2-Hexylcinnamaldehyde") AnnotationAssertion(Annotation( "ChEBI") "2-[(E)-benzylidene]octanal") AnnotationAssertion(Annotation( "ChemIDplus") "Hexyl cinnamic aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hexyl-beta-phenylacrolein") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hexylcinnamic aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Hexylcinnamyl aldehyde") AnnotationAssertion(Annotation( "ChEBI") "alpha-hexylcinnamic aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-n-Hexyl-beta-phenylacrolein") AnnotationAssertion( "CHEBI:55365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-hexylcinnamaldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ifosfamides) AnnotationAssertion( "Compounds containing an ifosfamide skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isosfamides") AnnotationAssertion( "CHEBI:55369") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ifosfamides") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (granisetron) AnnotationAssertion( "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-1H-indazole-3-carboxylic acid with the primary amino group of (3-endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine. A selective 5-HT3 receptor antagonist, it is used (generally as the monohydrochloride salt) to manage nausea and vomiting caused by cancer chemotherapy and radiotherapy, and to prevent and treat postoperative nausea and vomiting.") AnnotationAssertion( "0") AnnotationAssertion( "C18H24N4O") AnnotationAssertion( "InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-") AnnotationAssertion( "MFWNKCLOYSRHCJ-BTTYYORXSA-N") AnnotationAssertion( "312.40940") AnnotationAssertion( "312.19501") AnnotationAssertion( "CN1[C@H]2CCC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C)c2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109889-09-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:109889-09-0") AnnotationAssertion( "DrugBank:DB00889") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1329") AnnotationAssertion( "HMDB:HMDB0015026") AnnotationAssertion( "KEGG:C07023") AnnotationAssertion( "KEGG:D04370") AnnotationAssertion( "PDBeChem:CWB") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2169778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22452942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24388937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2540014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25834466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25866983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26289588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26812081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26925101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26997579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27073822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27129842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27162748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27184113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27186139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27358385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27382819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27400689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27571447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27650869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27703112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27746523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27809336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27895421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27915445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28002447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28061543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28168082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28211304") AnnotationAssertion( "Patent:EP200444") AnnotationAssertion( "Patent:US4886808") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3655275") AnnotationAssertion( "Wikipedia:Granisetron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-N-(9-methyl-endo-9-azabicyclo(3.3.1)non-3-yl)-1H-indazole-3-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "APF 530") AnnotationAssertion(Annotation( "ChemIDplus") "APF530") AnnotationAssertion(Annotation( "ChemIDplus") "BRL 43694") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Kevatril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sancuso") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sancuso") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sustol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "granisetron") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "granisetronum") AnnotationAssertion( "CHEBI:5537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "granisetron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazolidinone) AnnotationAssertion( "An imidazolidine containing one or more oxo groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazolidinones") AnnotationAssertion( "CHEBI:55370") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolidinone") SubClassOf( ) # Class: (isobenzofuranone) AnnotationAssertion( "A 2-benzofuran containing one or more oxo groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "isobenzofuranones") AnnotationAssertion( "CHEBI:55372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isobenzofuranone") SubClassOf( ) # Class: (isoxazoles) AnnotationAssertion( "Oxazoles in which the N and O atoms are adjacent.") AnnotationAssertion( "CHEBI:46813") AnnotationAssertion(Annotation( "ChEBI") "isoxazoles") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-oxazoles") AnnotationAssertion( "CHEBI:55373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoxazoles") SubClassOf( ) # Class: (oxazolidinone) AnnotationAssertion( "An oxazolidine containing one or more oxo groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxazolidinedione") AnnotationAssertion(Annotation( "ChEBI") "oxazolidinediones") AnnotationAssertion(Annotation( "ChEBI") "oxazolidinones") AnnotationAssertion( "CHEBI:55374") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazolidinone") SubClassOf( ) # Class: (beta-hydroxy ketone) AnnotationAssertion( "A ketone containing a hydroxy group on the beta-carbon relative to the C=O group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy ketones") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxyketone") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxyketones") AnnotationAssertion( "CHEBI:55380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-hydroxy ketone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bambuterol) AnnotationAssertion( "A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline.") AnnotationAssertion( "0") AnnotationAssertion( "C18H29N3O5") AnnotationAssertion( "InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3") AnnotationAssertion( "ANZXOIAKUNOVQU-UHFFFAOYSA-N") AnnotationAssertion( "367.44000") AnnotationAssertion( "367.21072") AnnotationAssertion( "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8158052") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81732-65-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:81732-65-2") AnnotationAssertion( "DrugBank:DB01408") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:285") AnnotationAssertion( "KEGG:D07377") AnnotationAssertion( "LINCS:LSM-4346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18582854") AnnotationAssertion( "Patent:EP43807") AnnotationAssertion( "Patent:US4419364") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8158052") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)") AnnotationAssertion(Annotation( "ChEMBL") "Bambuterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bambuterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bambuterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bambuterolum") AnnotationAssertion(Annotation( "ChEBI") "terbutaline bis(dimethylcarbamate)") AnnotationAssertion(Annotation( "ChEBI") "terbutaline bisdimethylcarbamate") AnnotationAssertion( "CHEBI:553827") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bambuterol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maleimides) AnnotationAssertion( "Compounds containing a cyclic dicarboximide skeleton in which the two carboacyl groups on nitrogen together with the nitrogen itself form a 1H-pyrrole-2,5-dione structure.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:55417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maleimides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephamycin) AnnotationAssertion( "Any member of the cephamycin sub-group of cephem antibiotics, differing from cephalosporins in possessing a methoxy group at the 7alpha-position of the cephem nucleus, and in being resistant to beta-lactamase.") AnnotationAssertion( "0") AnnotationAssertion( "C8H7NO4SR2") AnnotationAssertion( "213.212") AnnotationAssertion( "213.00958") AnnotationAssertion( "N12C([C@](*)(C1=O)OC)SCC(=C2C(O)=O)*") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1107228") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cephamycins") AnnotationAssertion( "CHEBI:55429") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephamycin") SubClassOf( ) # Class: (Grepafloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C19H22FN3O3") AnnotationAssertion( "InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)") AnnotationAssertion( "AIJTTZAVMXIJGM-UHFFFAOYSA-N") AnnotationAssertion( "359.395") AnnotationAssertion( "359.16452") AnnotationAssertion( "CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2c(C)c1F)C1CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119914-60-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1330") AnnotationAssertion( "HMDB:HMDB0014509") AnnotationAssertion( "KEGG:C11368") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Grepafloxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "grepafloxacin HCl") AnnotationAssertion(Annotation( "DrugCentral") "grepafloxacin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "grepafloxacin hydrochloride hydrate") AnnotationAssertion(Annotation( "DrugCentral") "tomefloxacin") AnnotationAssertion( "CHEBI:5543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Grepafloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (cephapirin) AnnotationAssertion( "A cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17N3O6S2") AnnotationAssertion( "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1") AnnotationAssertion( "UQLLWWBDSUHNEB-CZUORRHYSA-N") AnnotationAssertion( "423.46300") AnnotationAssertion( "423.05588") AnnotationAssertion( "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O") AnnotationAssertion( "CHEBI:3544") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4031996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21593-23-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21593-23-7") AnnotationAssertion( "DrugBank:DB01139") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:575") AnnotationAssertion( "HMDB:HMDB0015270") AnnotationAssertion( "HMDB:HMDB0030451") AnnotationAssertion( "KEGG:C06896") AnnotationAssertion( "KEGG:D07636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19246140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23948762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24224523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4031966") AnnotationAssertion( "VSDB:1845") AnnotationAssertion( "Wikipedia:Cephapirin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6R,7R)-3-(acetoxymethyl)-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "CEPR") AnnotationAssertion(Annotation( "DrugBank") "Cefaprin") AnnotationAssertion(Annotation( "DrugBank") "Cephapirine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefapirin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefapirina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefapirine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "cefapirinum") AnnotationAssertion( "CHEBI:554446") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephapirin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftizoxime(1-)) AnnotationAssertion( "The monocarboxylic acid anion formed by deprotonating ceftizoxime at the carboxyl oxygen.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H12N5O5S2") AnnotationAssertion( "InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1") AnnotationAssertion( "NNULBSISHYWZJU-LLKWHZGFSA-M") AnnotationAssertion( "382.39500") AnnotationAssertion( "382.02853") AnnotationAssertion( "[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8449783") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydropenam-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:55498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftizoxime(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guaiazulene) AnnotationAssertion( "0") AnnotationAssertion( "C15H18") AnnotationAssertion( "InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3") AnnotationAssertion( "FWKQNCXZGNBPFD-UHFFFAOYSA-N") AnnotationAssertion( "198.30342") AnnotationAssertion( "198.14085") AnnotationAssertion( "CC(C)c1ccc(C)c2ccc(C)c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1365001") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:489-84-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:489-84-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:489-84-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3272") AnnotationAssertion( "KEGG:C09675") AnnotationAssertion( "KEGG:D01037") AnnotationAssertion( "KNApSAcK:C00003138") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,4-dimethyl-7-(propan-2-yl)azulene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guaiazulene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,4-Dimethyl-7-isopropylazulene") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-dimethyl-7-(1-methylethyl)azulene") AnnotationAssertion(Annotation( "ChemIDplus") "3,8-dimethyl-5-(2-propyl)azulene") AnnotationAssertion(Annotation( "IUPAC") "7-isopropyl-1,4-dimethylazulene") AnnotationAssertion( "CHEBI:5550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guaiazulene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbacephem) AnnotationAssertion( "Any member of a group of synthetic antibiotics, similar to cephems but with carbon substituted for the sulfur; all possessing an acylated amine functionality at C-6 and (S,R) stereochemistry at C-6 and C-7.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8N2O4R2") AnnotationAssertion( "208.171") AnnotationAssertion( "208.04841") AnnotationAssertion( "N12[C@@]([C@](NC(*)=O)(C1=O)[H])(CCC(=C2C(O)=O)*)[H]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9257735") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbacephalosporin") AnnotationAssertion(Annotation( "ChEBI") "carbacephalosporins") AnnotationAssertion(Annotation( "ChEBI") "carbacephems") AnnotationAssertion( "CHEBI:55504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbacephem") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (1,2-benzisothiazole) AnnotationAssertion( "A benzothiazole consisting of a benzene ring fused to an isothiazole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-benzisothiazoles") AnnotationAssertion( "CHEBI:55505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-benzisothiazole") SubClassOf( ) # Class: (Guaifenesin) AnnotationAssertion( "0") AnnotationAssertion( "C10H14O4") AnnotationAssertion( "InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3") AnnotationAssertion( "HSRJKNPTNIJEKV-UHFFFAOYSA-N") AnnotationAssertion( "198.216") AnnotationAssertion( "198.08921") AnnotationAssertion( "COC1=CC=CC=C1OCC(CO)O") AnnotationAssertion( "CHEBI:91952") AnnotationAssertion(Annotation( "DrugCentral") "CAS:93-14-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93-14-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1336") AnnotationAssertion( "HMDB:HMDB0004998") AnnotationAssertion( "KEGG:D00337") AnnotationAssertion( "LINCS:LSM-1896") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guaifenesin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ROBITUSSIN (TN)") AnnotationAssertion(Annotation( "DrugCentral") "glycerin guaiacolate") AnnotationAssertion(Annotation( "DrugCentral") "glycerol guaiacolate") AnnotationAssertion(Annotation( "DrugCentral") "guaifenesine") AnnotationAssertion(Annotation( "DrugCentral") "guaiphenesin") AnnotationAssertion(Annotation( "DrugCentral") "guaiphenesine") AnnotationAssertion(Annotation( "DrugCentral") "myocain") AnnotationAssertion(Annotation( "DrugCentral") "myocaine") AnnotationAssertion(Annotation( "DrugCentral") "myoscain") AnnotationAssertion( "CHEBI:5551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Guaifenesin") SubClassOf( ) # Class: (erlose) AnnotationAssertion( "A trisaccharide consisting of sucrose having an alpha-D-glucopyranosyl residue attached at the 4-position of the glucose ring.") AnnotationAssertion( "0") AnnotationAssertion( "C18H32O16") AnnotationAssertion( "InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1") AnnotationAssertion( "FVVCFHXLWDDRHG-KKNDGLDKSA-N") AnnotationAssertion( "504.43710") AnnotationAssertion( "504.16903") AnnotationAssertion( "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1443467") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13101-54-7") AnnotationAssertion( "KEGG:G00517") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Glucosylsucrose") AnnotationAssertion(Annotation( "ChemIDplus") "Sucrosylglucose") AnnotationAssertion( "CHEBI:55512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erlose") SubClassOf( ) # Class: (Guanabenz) AnnotationAssertion( "0") AnnotationAssertion( "C8H8Cl2N4") AnnotationAssertion( "InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+") AnnotationAssertion( "WDZVGELJXXEGPV-YIXHJXPBSA-N") AnnotationAssertion( "231.082") AnnotationAssertion( "230.01260") AnnotationAssertion( "NC(=N)N\\N=C\\c1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5051-62-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3952") AnnotationAssertion( "KEGG:C07034") AnnotationAssertion( "KEGG:D04375") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanabenz") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "guanabenz acetate") AnnotationAssertion( "CHEBI:5553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Guanabenz") SubClassOf( ) # Class: (sulfamoxole) AnnotationAssertion( "A sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13N3O3S") AnnotationAssertion( "InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)") AnnotationAssertion( "CYFLXLSBHQBMFT-UHFFFAOYSA-N") AnnotationAssertion( "267.30400") AnnotationAssertion( "267.06776") AnnotationAssertion( "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:248434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:729-99-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:729-99-7") AnnotationAssertion( "DrugBank:DB08798") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2520") AnnotationAssertion( "KEGG:D02516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13882073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13888264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3237218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3876325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9886437") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-Dimethyl-2-sulfanilamidooxazole") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Oxasulfa") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfadimethyloxazole") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphamoxole") AnnotationAssertion(Annotation( "ChemIDplus") "p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamoxol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamoxole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamoxolum") AnnotationAssertion( "CHEBI:55548") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamoxole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanadrel) AnnotationAssertion( "A spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching).") AnnotationAssertion( "0") AnnotationAssertion( "C10H19N3O2") AnnotationAssertion( "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)") AnnotationAssertion( "HPBNRIOWIXYZFK-UHFFFAOYSA-N") AnnotationAssertion( "213.27680") AnnotationAssertion( "213.14773") AnnotationAssertion( "NC(=N)NCC1COC2(CCCCC2)O1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8325419") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40580-59-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:40580-59-4") AnnotationAssertion( "DrugBank:DB00226") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1339") AnnotationAssertion( "HMDB:HMDB0014371") AnnotationAssertion( "KEGG:C07035") AnnotationAssertion( "KEGG:D08029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3896742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6621504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7206175") AnnotationAssertion( "Patent:US3547951") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8325419") AnnotationAssertion( "Wikipedia:Guanadrel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)guanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanadrel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "guanadrel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "guanadrel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "guanadrelum") AnnotationAssertion( "CHEBI:5555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanadrel") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanethidine) AnnotationAssertion( "A member of the class of guanidines in which one of the hydrogens of the amino group has been replaced by a 2-azocan-1-ylethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H22N4") AnnotationAssertion( "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)") AnnotationAssertion( "ACGDKVXYNVEAGU-UHFFFAOYSA-N") AnnotationAssertion( "198.30850") AnnotationAssertion( "198.18445") AnnotationAssertion( "NC(=N)NCCN1CCCCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1343950") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-65-2") AnnotationAssertion( "DrugBank:DB01170") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1342") AnnotationAssertion( "HMDB:HMDB0015301") AnnotationAssertion( "KEGG:C07036") AnnotationAssertion( "KEGG:D08030") AnnotationAssertion( "LINCS:LSM-6719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13690338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13824829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13873008") AnnotationAssertion( "Patent:US2928829") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1343950") AnnotationAssertion( "Wikipedia:Guanethidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-azocan-1-ylethyl)guanidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanethidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-(Octahydro-1-azocinyl)ethyl)guanidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1'-Azacyclooctyl)ethylguanidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1-N,N-Heptamethyleneimino)ethylguanidine") AnnotationAssertion(Annotation( "ChemIDplus") "Azocine, 1-(2-guanidinoethyl)octahydro-") AnnotationAssertion(Annotation( "ChemIDplus") "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-") AnnotationAssertion(Annotation( "ChemIDplus") "Heptamethylenimine, 1-(2-guanidinoethyl)-") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Perhydroazocin-1-ylethyl)guanidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "guanethidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "guanethidinum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "guanetidina") AnnotationAssertion( "CHEBI:5557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanethidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Guanfacine) AnnotationAssertion( "0") AnnotationAssertion( "C9H9Cl2N3O") AnnotationAssertion( "InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)") AnnotationAssertion( "INJOMKTZOLKMBF-UHFFFAOYSA-N") AnnotationAssertion( "246.093") AnnotationAssertion( "245.01227") AnnotationAssertion( "NC(=N)NC(=O)Cc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29110-47-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1343") AnnotationAssertion( "HMDB:HMDB0015153") AnnotationAssertion( "KEGG:C07037") AnnotationAssertion( "KEGG:D08031") AnnotationAssertion( "LINCS:LSM-2716") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Guanfacine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "guanfacine HCl") AnnotationAssertion(Annotation( "DrugCentral") "guanfacine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "guanfacine monohydrochloride") AnnotationAssertion( "CHEBI:5558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Guanfacine") SubClassOf( ) # Class: (Halazepam) AnnotationAssertion( "0") AnnotationAssertion( "C17H12ClF3N2O") AnnotationAssertion( "InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2") AnnotationAssertion( "WYCLKVQLVUQKNZ-UHFFFAOYSA-N") AnnotationAssertion( "352.739") AnnotationAssertion( "352.05903") AnnotationAssertion( "C(C(F)(F)F)N1C=2C(C(=NCC1=O)C3=CC=CC=C3)=CC(=CC2)Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23092-17-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1348") AnnotationAssertion( "HMDB:HMDB0014939") AnnotationAssertion( "KEGG:D00338") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Halazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paxipam (TN)") AnnotationAssertion(Annotation( "DrugCentral") "paxipam") AnnotationAssertion( "CHEBI:5603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Halazepam") SubClassOf( ) # Class: (haloalkene) AnnotationAssertion( "A compound derived from an alkene by replacing a hydrogen atom with a halogen atom.") AnnotationAssertion( "KEGG:C01706") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Haloalkene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "haloalkenes") AnnotationAssertion( "CHEBI:5610") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloalkene") SubClassOf( ) # Class: (Halofantrine) AnnotationAssertion( "0") AnnotationAssertion( "C26H30Cl2F3NO") AnnotationAssertion( "InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/t25-/m0/s1") AnnotationAssertion( "FOHHNHSLJDZUGQ-VWLOTQADSA-N") AnnotationAssertion( "500.425") AnnotationAssertion( "499.16565") AnnotationAssertion( "CCCCN(CCCC)CC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69756-53-2") AnnotationAssertion( "KEGG:C07634") AnnotationAssertion( "KEGG:D08033") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Halofantrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Halofantrine") SubClassOf( ) # Class: (haloperidol) AnnotationAssertion( "A compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23ClFNO2") AnnotationAssertion( "InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2") AnnotationAssertion( "LNEPOXFFQSENCJ-UHFFFAOYSA-N") AnnotationAssertion( "375.86400") AnnotationAssertion( "375.14013") AnnotationAssertion( "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:331267") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-86-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-86-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52-86-8") AnnotationAssertion( "DrugBank:DB00502") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1353") AnnotationAssertion( "KEGG:C01814") AnnotationAssertion( "KEGG:D00136") AnnotationAssertion( "LINCS:LSM-3512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10628896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25007358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6725621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion( "Patent:BE577977") AnnotationAssertion( "Patent:GB895309") AnnotationAssertion( "Patent:US3438991") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:331267") AnnotationAssertion( "Wikipedia:Haloperidol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4'-fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone") AnnotationAssertion(Annotation( "IUPHAR") "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Haldol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-(4-(p-chlorophenyl)-4-hydroxpiperidino)-p-fluorbutyrophenone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "haloperidol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "haloperidolum") AnnotationAssertion( "CHEBI:5613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloperidol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Haloprogin) AnnotationAssertion( "0") AnnotationAssertion( "C9H4Cl3IO") AnnotationAssertion( "InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2") AnnotationAssertion( "CTETYYAZBPJBHE-UHFFFAOYSA-N") AnnotationAssertion( "361.391") AnnotationAssertion( "359.83724") AnnotationAssertion( "C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI") AnnotationAssertion( "CHEBI:94512") AnnotationAssertion(Annotation( "DrugCentral") "CAS:777-11-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:777-11-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1355") AnnotationAssertion( "HMDB:HMDB0014931") AnnotationAssertion( "KEGG:D00339") AnnotationAssertion( "LINCS:LSM-5310") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Haloprogin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "HALOTEX (TN)") AnnotationAssertion(Annotation( "DrugCentral") "haloprogine") AnnotationAssertion( "CHEBI:5614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Haloprogin") SubClassOf( ) # Class: (halothane) AnnotationAssertion( "A haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C2HBrClF3") AnnotationAssertion( "InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H") AnnotationAssertion( "BCQZXOMGPXTTIC-UHFFFAOYSA-N") AnnotationAssertion( "197.38125") AnnotationAssertion( "195.89022") AnnotationAssertion( "[H]C(Cl)(Br)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1736947") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:151-67-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:151-67-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:151-67-7") AnnotationAssertion( "DrugBank:DB01159") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1356") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:793752") AnnotationAssertion( "KEGG:C07515") AnnotationAssertion( "KEGG:D00542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7519986") AnnotationAssertion( "VSDB:1806") AnnotationAssertion( "Wikipedia:Halothane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-bromo-2-chloro-1,1,1-trifluoroethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Halothane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,1-trifluoro-2-bromo-2-chloroethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,1-trifluoro-2-chloro-2-bromoethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-bromo-1-chloro-2,2,2-trifluoroethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2,2-trifluoro-1-chloro-1-bromoethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-bromo-2-chloro-1,1,1-trifluoroethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Fluothane") AnnotationAssertion(Annotation( "ChemIDplus") "Narcotane") AnnotationAssertion(Annotation( "ChemIDplus") "Phthorothanum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Rhodialothan") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bromochlorotrifluoroethane") AnnotationAssertion( "CHEBI:5615") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "halothane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hemiacetal) AnnotationAssertion( "A compound having the general formula RR'C(OH)OR'' (R'' =/= H).") AnnotationAssertion( "0") AnnotationAssertion( "CH2O2R2") AnnotationAssertion( "46.025") AnnotationAssertion( "46.00548") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hemiacetal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hemiacetals") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hemiacetals") AnnotationAssertion( "CHEBI:5653") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemiacetal") SubClassOf( ) # Class: (ethylaminium) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C2H8N") AnnotationAssertion( "InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1") AnnotationAssertion( "QUSNBJAOOMFDIB-UHFFFAOYSA-O") AnnotationAssertion( "46.09160") AnnotationAssertion( "46.06513") AnnotationAssertion( "CC[NH3+]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10787932") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:322901") AnnotationAssertion( "MetaCyc:ETHANAMINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "ethylamine") AnnotationAssertion(Annotation( "ChEBI") "ethylaminium cation") AnnotationAssertion(Annotation( "ChEBI") "ethylaminium(1+)") AnnotationAssertion(Annotation( "ChEBI") "ethylammonium") AnnotationAssertion( "CHEBI:566789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethylaminium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cladribine) AnnotationAssertion( "2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12ClN5O3") AnnotationAssertion( "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1") AnnotationAssertion( "PTOAARAWEBMLNO-KVQBGUIXSA-N") AnnotationAssertion( "285.68700") AnnotationAssertion( "285.06287") AnnotationAssertion( "Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1") AnnotationAssertion( "CHEBI:31407") AnnotationAssertion( "CHEBI:568373") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:624220") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4291-63-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:4291-63-8") AnnotationAssertion( "DrugBank:DB00242") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:667") AnnotationAssertion( "KEGG:D01370") AnnotationAssertion( "LINCS:LSM-5976") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17526755") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18570408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024233") AnnotationAssertion( "Patent:EP173059") AnnotationAssertion( "Patent:US4760137") AnnotationAssertion( "Wikipedia:Cladribine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-2'-deoxyadenosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cladribine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "2-CdA") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-2'-deoxy-beta-adenosine") AnnotationAssertion(Annotation( "ChEBI") "2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine") AnnotationAssertion(Annotation( "ChEMBL") "2-chloro-deoxyadenosine") AnnotationAssertion(Annotation( "ChemIDplus") "2-chlorodeoxyadenosine") AnnotationAssertion(Annotation( "ChEBI") "2ClAdo") AnnotationAssertion(Annotation( "ChEBI") "CldAdo") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cladribina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cladribine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "cladribinum") AnnotationAssertion( "CHEBI:567361") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cladribine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heterocyclic compound) AnnotationAssertion( "A cyclic compound having as ring members atoms of at least two different elements.") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Heterocyclic compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "compuesto heterociclico") AnnotationAssertion(Annotation( "IUPAC") "compuestos heterociclicos") AnnotationAssertion(Annotation( "ChEBI") "heterocycle") AnnotationAssertion(Annotation( "ChEBI") "heterocyclic compounds") AnnotationAssertion( "CHEBI:5686") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heterocyclic compound") SubClassOf( ) # Class: (hexachlorophene) AnnotationAssertion( "An organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union.") AnnotationAssertion( "0") AnnotationAssertion( "C13H6Cl6O2") AnnotationAssertion( "InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2") AnnotationAssertion( "ACGUYXCXAPNIKK-UHFFFAOYSA-N") AnnotationAssertion( "406.90400") AnnotationAssertion( "403.84990") AnnotationAssertion( "Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-30-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70-30-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:70-30-4") AnnotationAssertion( "DrugBank:DB00756") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1364") AnnotationAssertion( "HMDB:HMDB0014894") AnnotationAssertion( "KEGG:C08039") AnnotationAssertion( "KEGG:D00859") AnnotationAssertion( "LINCS:LSM-6032") AnnotationAssertion( "PDBeChem:H3P") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1133685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22313968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23251633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:397166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:894425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:952574") AnnotationAssertion( "PPDB:381") AnnotationAssertion( "Patent:US2250480") AnnotationAssertion( "Patent:US2435593") AnnotationAssertion( "Patent:US2812365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2064407") AnnotationAssertion( "Wikipedia:Hexachlorophene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-methylenebis(3,4,6-trichlorophenol)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2',3,3',5,5'-hexachloro-6,6'-dihydroxydiphenylmethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2'-dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,2'-dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane") AnnotationAssertion(Annotation( "PDBeChem") "2,2'-methanediylbis(3,4,6-trichlorophenol)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Acigena") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Almederm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Armohex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Distodin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Esaclorofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Exofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gamophen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gamophene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Germa-medica") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexa-Germ") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexabalm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexafen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexascrub") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hexide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nabac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phiso-Scrub") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phisodan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Septi-Soft") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Septisol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Septofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Solu-Heks") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Soy-Dome") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Staphene O") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ster-Zac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Steral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Steraskin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Surgi-Cen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Surgi-cin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Surofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tersaseptic") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Turgex") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(2-hydroxy-3,5,6-trichlorophenyl)methane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(3,5,6-trichloro-2-hydroxyphenyl)methane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hexachlorophene") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hexachlorophenum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hexaclorofeno") AnnotationAssertion( "CHEBI:5693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexachlorophene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexobarbital) AnnotationAssertion( "A member of the class of barbiturates taht is barbituric acid substituted at N-1 by methyl and at C-5 by methyl and cyclohex-1-enyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16N2O3") AnnotationAssertion( "InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)") AnnotationAssertion( "UYXAWHWODHRRMR-UHFFFAOYSA-N") AnnotationAssertion( "236.26712") AnnotationAssertion( "236.11609") AnnotationAssertion( "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1") AnnotationAssertion( "CHEBI:102367") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:253102") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-29-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-29-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:56-29-1") AnnotationAssertion( "DrugBank:DB01355") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1369") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:282233") AnnotationAssertion( "HMDB:HMDB0015444") AnnotationAssertion( "KEGG:C11723") AnnotationAssertion( "KEGG:D01071") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1153616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15577260") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1680178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18870124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19863908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7614008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8255925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9586853") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:253102") AnnotationAssertion( "Wikipedia:Hexobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(cyclohex-1-en-1-yl)-1,5-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid") AnnotationAssertion(Annotation( "ChEMBL") "5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "ChemIDplus") "Evipan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexobarbitone") AnnotationAssertion(Annotation( "ChemIDplus") "methexenyl") AnnotationAssertion(Annotation( "ChemIDplus") "methylhexabital") AnnotationAssertion( "CHEBI:5706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexobarbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Hexocyclium) AnnotationAssertion( "+1") AnnotationAssertion( "C20H33N2O.HO4S") AnnotationAssertion( "InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1") AnnotationAssertion( "ZRYHPQCHHOKSMD-UHFFFAOYSA-N") AnnotationAssertion( "317.490") AnnotationAssertion( "317.25874") AnnotationAssertion( "C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6004-98-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1371") AnnotationAssertion( "KEGG:C07811") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hexocyclium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "hexocyclium methyl sulfate") AnnotationAssertion(Annotation( "DrugCentral") "hexocyclium methylsulfate") AnnotationAssertion(Annotation( "DrugCentral") "hexocyclium metilsulfate") AnnotationAssertion( "CHEBI:5707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hexocyclium") SubClassOf( ) # Class: (echinocandin) AnnotationAssertion( "Any one of a family of large lipopeptides that are inhibitors of the enzyme 1,3-beta-glucan synthase, thus damaging fungal cell walls. Echinocandins are fungicidal against most Candida spp and fungistatic against Aspergillus spp.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "echinocandins") AnnotationAssertion( "CHEBI:57248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "echinocandin") SubClassOf( ) SubClassOf( ) # Class: (coenzyme A(4-)) AnnotationAssertion( "Tetraanion of coenzyme A.") AnnotationAssertion( "-4") AnnotationAssertion( "C21H32N7O16P3S") AnnotationAssertion( "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1") AnnotationAssertion( "RGJOEKWQDUBAIZ-IBOSZNHHSA-J") AnnotationAssertion( "763.50200") AnnotationAssertion( "763.08610") AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11604429") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "CoA") AnnotationAssertion( "CHEBI:57287") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "coenzyme A(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-ephedrinium) AnnotationAssertion( "Conjugate acid of (-)-ephedrine.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1") AnnotationAssertion( "KWGRBVOPPLSCSI-WPRPVWTQSA-O") AnnotationAssertion( "166.24010") AnnotationAssertion( "166.12319") AnnotationAssertion( "C[NH2+][C@@H](C)[C@H](O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4921787") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2740959") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-1-hydroxy-N-methyl-1-phenylpropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(1R,2S)-ephedrine") AnnotationAssertion( "CHEBI:57295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-ephedrinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ATP(3-)) AnnotationAssertion( "A ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups.") AnnotationAssertion( "-3") AnnotationAssertion( "C10H13N5O13P3") AnnotationAssertion( "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "ZKHQWZAMYRWXGA-KQYNXXCUSA-K") AnnotationAssertion( "504.15720") AnnotationAssertion( "503.97392") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9535056") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:57299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ATP(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine.") AnnotationAssertion( "0") AnnotationAssertion( "C2H5NO2") AnnotationAssertion( "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)") AnnotationAssertion( "DHMQDGOQFOQNFH-UHFFFAOYSA-N") AnnotationAssertion( "75.06660") AnnotationAssertion( "75.03203") AnnotationAssertion( "[NH3+]CC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1807") AnnotationAssertion( "MetaCyc:GLY") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumylacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "glycine") AnnotationAssertion( "CHEBI:57305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protoporphyrin(2-)) AnnotationAssertion( "The dicarboxylate anion of protoporphyrin, obtained by deprotonation of both carboxy groups.") AnnotationAssertion( "-2") AnnotationAssertion( "C34H32N4O4") AnnotationAssertion( "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-") AnnotationAssertion( "KSFOVUSSGSKXFI-UJJXFSCMSA-L") AnnotationAssertion( "560.64230") AnnotationAssertion( "560.24345") AnnotationAssertion( "Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3897489") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9313467") AnnotationAssertion( "MetaCyc:PROTOPORPHYRIN_IX") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "protoporphyrin IX") AnnotationAssertion( "CHEBI:57306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protoporphyrin(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histrelin) AnnotationAssertion( "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the diacetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty.") AnnotationAssertion( "0") AnnotationAssertion( "C66H86N18O12") AnnotationAssertion( "InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1") AnnotationAssertion( "HHXHVIJIIXKSOE-QILQGKCVSA-N") AnnotationAssertion( "1323.50240") AnnotationAssertion( "1322.66726") AnnotationAssertion( "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76712-82-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76712-82-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2975") AnnotationAssertion( "KEGG:C07671") AnnotationAssertion( "KEGG:D02369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19920916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19956699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20329807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21851539") AnnotationAssertion( "Patent:US4244946") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4290557") AnnotationAssertion( "Wikipedia:Histrelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-N(tau)-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide") AnnotationAssertion(Annotation( "ChEBI") "L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-N(im)-benzyl-histidyl-L-leucyl-L-arginyl-L-proline ethylamide") AnnotationAssertion(Annotation( "ChemIDplus") "ORF 17070") AnnotationAssertion(Annotation( "ChemIDplus") "RWJ 17070") AnnotationAssertion(Annotation( "ChEBI") "[(im-Bzl)-D-His(6),Pro(9)-NEt]-gonadotropin releasing hormone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "histrelin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "histrelina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "histreline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "histrelinum") AnnotationAssertion( "CHEBI:5739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histrelin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin E1(1-)) AnnotationAssertion( "Conjugate base of prostaglandin E1.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H33O5") AnnotationAssertion( "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1") AnnotationAssertion( "GMVPRGQOIOIIMI-DWKJAMRDSA-M") AnnotationAssertion( "353.47300") AnnotationAssertion( "353.23335") AnnotationAssertion( "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "prostaglandin E1") AnnotationAssertion( "CHEBI:57397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin E1(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin I2(1-)) AnnotationAssertion( "Conjugate base of prostaglandin I2.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H31O5") AnnotationAssertion( "InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1") AnnotationAssertion( "KAQKFAOMNZTLHT-OZUDYXHBSA-M") AnnotationAssertion( "351.45710") AnnotationAssertion( "351.21770") AnnotationAssertion( "[H][C@]12C[C@@H](O)[C@H](\\C=C\\[C@@H](O)CCCCC)[C@@]1([H])C\\C(O2)=C\\CCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8135954") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "prostaglandin I2") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin I2 anion") AnnotationAssertion( "CHEBI:57403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin I2(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin F2alpha(1-)) AnnotationAssertion( "A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H33O5") AnnotationAssertion( "InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1") AnnotationAssertion( "PXGPLTODNUVGFL-YNNPMVKQSA-M") AnnotationAssertion( "353.474") AnnotationAssertion( "353.23335") AnnotationAssertion( "[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\\CCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6438364") AnnotationAssertion( "MetaCyc:5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dien-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "prostaglandin F2alpha") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin F2alpha anion") AnnotationAssertion( "CHEBI:57404") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin F2alpha(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alanine zwitterion) AnnotationAssertion( "Zwitterionic form of D-alanine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-UWTATZPHSA-N") AnnotationAssertion( "89.09320") AnnotationAssertion( "89.04768") AnnotationAssertion( "C[C@@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumylpropanoate") AnnotationAssertion(Annotation( "IUPAC") "D-alanine zwitterion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-alanine") AnnotationAssertion( "CHEBI:57416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-leucine zwitterion) AnnotationAssertion( "Zwitterionic form of L-leucine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1") AnnotationAssertion( "ROHFNLRQFUQHCH-YFKPBYRVSA-N") AnnotationAssertion( "131.17290") AnnotationAssertion( "131.09463") AnnotationAssertion( "CC(C)C[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363609") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-4-methylpentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-leucine") AnnotationAssertion(Annotation( "ChEBI") "leucine zwitterion") AnnotationAssertion( "CHEBI:57427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-leucine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sarcosine zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)") AnnotationAssertion( "FSYKKLYZXJSNPZ-UHFFFAOYSA-N") AnnotationAssertion( "89.09320") AnnotationAssertion( "89.04768") AnnotationAssertion( "C[NH2+]CC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:323777") AnnotationAssertion( "MetaCyc:SARCOSINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(methylazaniumyl)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(methylammonio)acetate") AnnotationAssertion(Annotation( "ChEBI") "2-(methylazaniumyl)acetate") AnnotationAssertion(Annotation( "UniProt") "sarcosine") AnnotationAssertion( "CHEBI:57433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sarcosine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((6S)-5-formyltetrahydrofolate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion arising from deprotonation of both carboxylic acid groups of (6S)-5-formyltetrahydrofolic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H21N7O7") AnnotationAssertion( "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1") AnnotationAssertion( "VVIAGPKUTFNRDU-STQMWFEESA-L") AnnotationAssertion( "471.42340") AnnotationAssertion( "471.15134") AnnotationAssertion( "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3923649") AnnotationAssertion( "MetaCyc:5-FORMYL-THF") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(6S)-5-formyl-5,6,7,8-tetrahydrofolate") AnnotationAssertion(Annotation( "ChEBI") "5-formyltetrahydrofolate dianion") AnnotationAssertion( "CHEBI:57457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6S)-5-formyltetrahydrofolate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Homatropine) AnnotationAssertion( "0") AnnotationAssertion( "C16H21NO3") AnnotationAssertion( "InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15?") AnnotationAssertion( "ZTVIKZXZYLEVOL-MCOXGKPRSA-N") AnnotationAssertion( "275.343") AnnotationAssertion( "275.15214") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87-00-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1379") AnnotationAssertion( "KEGG:C07814") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Homatropine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Homatropine") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Mandelyltropine") AnnotationAssertion(Annotation( "DrugCentral") "homatropin") AnnotationAssertion(Annotation( "DrugCentral") "homatropine hydrobromide") AnnotationAssertion(Annotation( "DrugCentral") "homatropine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "homoatropine") AnnotationAssertion(Annotation( "DrugCentral") "mandelyltropeine") AnnotationAssertion(Annotation( "DrugCentral") "tropine mandelate") AnnotationAssertion( "CHEBI:5747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Homatropine") SubClassOf( ) # Class: (carnosine zwitterion) AnnotationAssertion( "Zwitterionic form of carnosine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H14N4O3") AnnotationAssertion( "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1") AnnotationAssertion( "CQOVPNPJLQNMDC-ZETCQYMHSA-N") AnnotationAssertion( "226.23250") AnnotationAssertion( "226.10659") AnnotationAssertion( "[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:397437") AnnotationAssertion( "MetaCyc:CARNOSINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(alpha)-(beta-alaniniumyl)-L-histidinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate") AnnotationAssertion(Annotation( "UniProt") "carnosine") AnnotationAssertion( "CHEBI:57485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carnosine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrogen phosphonatoacetate(2-)) AnnotationAssertion( "A monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate.") AnnotationAssertion( "-2") AnnotationAssertion( "C2H3O5P") AnnotationAssertion( "InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2") AnnotationAssertion( "XUYJLQHKOGNDPB-UHFFFAOYSA-L") AnnotationAssertion( "138.01600") AnnotationAssertion( "137.97291") AnnotationAssertion( "OP([O-])(=O)CC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4800894") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2690309") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(hydroxyphosphinato)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "phosphonoacetate") AnnotationAssertion( "CHEBI:57488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrogen phosphonatoacetate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-dopa zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1") AnnotationAssertion( "WTDRDQBEARUVNC-LURJTMIESA-N") AnnotationAssertion( "197.18790") AnnotationAssertion( "197.06881") AnnotationAssertion( "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:487331") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "UniProt") "L-dopa") AnnotationAssertion( "CHEBI:57504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-dopa zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NAD(1-)) AnnotationAssertion( "An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety.") AnnotationAssertion( "-1") AnnotationAssertion( "C21H26N7O14P2") AnnotationAssertion( "InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1") AnnotationAssertion( "BAWFJGJZGIEFAR-NNYOXOHSSA-M") AnnotationAssertion( "662.41720") AnnotationAssertion( "662.10185") AnnotationAssertion( "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3868403") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:684342") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NAD anion") AnnotationAssertion(Annotation( "UniProt") "NAD(+)") AnnotationAssertion( "CHEBI:57540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NAD(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (luteolin-7-olate) AnnotationAssertion( "A flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H9O6") AnnotationAssertion( "InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1") AnnotationAssertion( "IQPNAANSBPBGFQ-UHFFFAOYSA-M") AnnotationAssertion( "285.22840") AnnotationAssertion( "285.04046") AnnotationAssertion( "Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1") AnnotationAssertion( "MetaCyc:5734-TETRAHYDROXYFLAVONE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-olate") AnnotationAssertion(Annotation( "UniProt") "luteolin") AnnotationAssertion(Annotation( "ChEBI") "luteolin-7-olate anion") AnnotationAssertion( "CHEBI:57545") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "luteolin-7-olate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropinium) AnnotationAssertion( "Conjugate acid of tropine arising from protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H16NO") AnnotationAssertion( "InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+") AnnotationAssertion( "CYHOMWAPJJPNMW-JIGDXULJSA-O") AnnotationAssertion( "142.21870") AnnotationAssertion( "142.12319") AnnotationAssertion( "C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:363839") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo,8-syn)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,3R,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-8-ium") AnnotationAssertion(Annotation( "UniProt") "tropine") AnnotationAssertion( "CHEBI:57554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atovaquone) AnnotationAssertion( "A naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H19ClO3") AnnotationAssertion( "InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-") AnnotationAssertion( "KUCQYCKVKVOKAY-CTYIDZIISA-N") AnnotationAssertion( "366.83700") AnnotationAssertion( "366.10227") AnnotationAssertion( "OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O") AnnotationAssertion( "CHEBI:2912") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8076827") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95233-18-4") AnnotationAssertion(Annotation( "DrugBank") "CAS:95233-18-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:95233-18-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:95233-18-4") AnnotationAssertion( "DrugBank:DB01117") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:258") AnnotationAssertion( "KEGG:D00236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10658902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11956677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12791689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14727190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15044733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15718226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21735454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292347") AnnotationAssertion( "Patent:EP123238") AnnotationAssertion( "Patent:US5053432") AnnotationAssertion( "Wikipedia:Atovaquone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-1,4-naphthoquinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acuvel") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mepron") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Wellvone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "atovaquone") AnnotationAssertion( "CHEBI:575568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atovaquone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain fatty acid anion) AnnotationAssertion( "A fatty acid anion with a chain length of C13 to C22.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "CHEBI:13652") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "a long-chain carboxylate") AnnotationAssertion(Annotation( "UniProt") "a long-chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acid anions") AnnotationAssertion( "CHEBI:57560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biotinate) AnnotationAssertion( "Conjugate base of biotin arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H15N2O3S") AnnotationAssertion( "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1") AnnotationAssertion( "YBJHBAHKTGYVGT-ZKWXMUAHSA-M") AnnotationAssertion( "243.30300") AnnotationAssertion( "243.08034") AnnotationAssertion( "[H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10186323") AnnotationAssertion( "MetaCyc:BIOTIN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "biotin") AnnotationAssertion(Annotation( "ChEBI") "biotin anion") AnnotationAssertion( "CHEBI:57586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biotinate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acetyl-L-carnitine) AnnotationAssertion( "An O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO4") AnnotationAssertion( "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1") AnnotationAssertion( "RDHQFKQIGNGIED-MRVPVSSYSA-N") AnnotationAssertion( "203.23560") AnnotationAssertion( "203.11576") AnnotationAssertion( "CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3667658") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3040-38-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:64") AnnotationAssertion( "HMDB:HMDB0000201") AnnotationAssertion( "KEGG:C02571") AnnotationAssertion( "MetaCyc:O-ACETYLCARNITINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3667658") AnnotationAssertion( "Wikipedia:Acetyl-L-carnitine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Acetylcarnitine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-Acetylcarnitine") AnnotationAssertion(Annotation( "ChemIDplus") "Acetyl-L-(-)-carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "Acetyl-L-carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "L-Acetylcarnitine") AnnotationAssertion(Annotation( "ChemIDplus") "L-Carnitine acetyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "L-O-Acetylcarnitine") AnnotationAssertion(Annotation( "UniProt") "O-acetyl-(R)-carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "R-Acetylcarnitine") AnnotationAssertion( "CHEBI:57589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acetyl-L-carnitine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethanolaminium(1+)) AnnotationAssertion( "A primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function.") AnnotationAssertion( "+1") AnnotationAssertion( "C2H8NO") AnnotationAssertion( "InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1") AnnotationAssertion( "HZAXFHJVJLSVMW-UHFFFAOYSA-O") AnnotationAssertion( "62.09100") AnnotationAssertion( "62.06004") AnnotationAssertion( "[NH3+]CCO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxyethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxyethan-1-aminium") AnnotationAssertion(Annotation( "UniProt") "ethanolamine") AnnotationAssertion(Annotation( "ChEBI") "ethanolaminium cation") AnnotationAssertion( "CHEBI:57603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethanolaminium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-oxoprolinate) AnnotationAssertion( "The conjugate base of 5-oxoproline.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H6NO3") AnnotationAssertion( "InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1") AnnotationAssertion( "ODHCTXKNWHHXJC-UHFFFAOYSA-M") AnnotationAssertion( "128.10600") AnnotationAssertion( "128.03532") AnnotationAssertion( "[O-]C(=O)C1CCC(=O)N1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4135383") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:327019") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxopyrrolidine-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-oxoprolinate anion") AnnotationAssertion(Annotation( "UniProt") "5-oxoproline") AnnotationAssertion(Annotation( "ChEBI") "5-oxopyrrolidine-2-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyroglutamate") AnnotationAssertion( "CHEBI:57606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-oxoprolinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylethanolamine zwitterion) AnnotationAssertion( "The zwitterion of a phosphatidylethanolamine compound formed by proton transfer from the phosphate to the primary amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H12NO8PR2") AnnotationAssertion( "269.14580") AnnotationAssertion( "269.03005") AnnotationAssertion( "[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1,2-diacylglycero-3-phosphoethanolamine") AnnotationAssertion( "CHEBI:57613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylethanolamine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (gamma-amino-beta-hydroxybutyric acid zwitterion) AnnotationAssertion( "Zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO3") AnnotationAssertion( "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)") AnnotationAssertion( "YQGDEPYYFWUPGO-UHFFFAOYSA-N") AnnotationAssertion( "119.11920") AnnotationAssertion( "119.05824") AnnotationAssertion( "[NH3+]CC(O)CC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-azaniumyl-3-hydroxybutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "4-amino-3-hydroxybutanoate") AnnotationAssertion(Annotation( "ChEBI") "4-ammonio-3-hydroxybutanoate") AnnotationAssertion( "CHEBI:57630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-amino-beta-hydroxybutyric acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hordenine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO") AnnotationAssertion( "InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3") AnnotationAssertion( "KUBCEEMXQZUPDQ-UHFFFAOYSA-N") AnnotationAssertion( "165.23224") AnnotationAssertion( "165.11536") AnnotationAssertion( "CN(C)CCc1ccc(O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:539-15-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:539-15-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:539-15-1") AnnotationAssertion( "KEGG:C06199") AnnotationAssertion( "KNApSAcK:C00001417") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[2-(dimethylamino)ethyl]phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hordenine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-[2-(Dimethylamino)ethyl]phenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Dimethyl-4-hydroxy-beta-phenethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Dimethyltyramine") AnnotationAssertion(Annotation( "ChemIDplus") "p-(2-Dimethylaminoethyl)phenol") AnnotationAssertion( "CHEBI:5764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hordenine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2-diacyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18NO8PR2") AnnotationAssertion( "311.226") AnnotationAssertion( "311.07700") AnnotationAssertion( "[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)([O-])=O") AnnotationAssertion( "CHEBI:59796") AnnotationAssertion( "CHEBI:64613") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01010000") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phosphocholine betaine") AnnotationAssertion(Annotation( "ChEBI") "1,2-diacyl-sn-glycero-3-phosphocholines") AnnotationAssertion(Annotation( "ChEBI") "3-sn-phosphatidylcholine") AnnotationAssertion(Annotation( "ChEBI") "3-sn-phosphatidylcholines") AnnotationAssertion(Annotation( "ChEBI") "Diacyl PC") AnnotationAssertion(Annotation( "ChEBI") "PC") AnnotationAssertion(Annotation( "ChEBI") "Phosphatidylcholine") AnnotationAssertion(Annotation( "UniProt") "a 1,2-diacyl-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "ChEBI") "lecithin") AnnotationAssertion( "CHEBI:57643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-diacyl-sn-glycero-3-phosphocholine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chondroitin D-glucuronate anion) AnnotationAssertion( "Anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3.") AnnotationAssertion( "H2O(C14H20NO11)n") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "chondroitin D-glucuronate") AnnotationAssertion(Annotation( "ChEBI") "chondroitin D-glucuronate polyanion") AnnotationAssertion( "CHEBI:57652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chondroitin D-glucuronate anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-carboxylatomethyl-L-cysteine(1-)) AnnotationAssertion( "The conjugate base of S-carboxymethyl-L-cysteine having anionic carboxy groups and a protonated amino group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H8NO4S") AnnotationAssertion( "InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1") AnnotationAssertion( "GBFLZEXEOZUWRN-VKHMYHEASA-M") AnnotationAssertion( "178.18600") AnnotationAssertion( "178.01740") AnnotationAssertion( "[NH3+][C@@H](CSCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-[(carboxylatomethyl)sulfanyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-ammonio-3-[(carboxylatomethyl)sulfanyl]propanoate") AnnotationAssertion(Annotation( "ChEBI") "S-(carboxylatomethyl)-L-cysteine") AnnotationAssertion(Annotation( "UniProt") "S-carboxymethyl-L-cysteine") AnnotationAssertion(Annotation( "ChEBI") "S-carboxymethyl-L-cysteine anion") AnnotationAssertion( "CHEBI:57662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-carboxylatomethyl-L-cysteine(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acylglycinate) AnnotationAssertion( "A carboxylic acid anion obtained by deprotonation of the carboxy group of any N-acylglycine.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H3NO3R") AnnotationAssertion( "101.06080") AnnotationAssertion( "101.01129") AnnotationAssertion( "[O-]C(=O)CNC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-acylglycine") AnnotationAssertion( "CHEBI:57670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylglycinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quercetin-7-olate) AnnotationAssertion( "Conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H9O7") AnnotationAssertion( "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1") AnnotationAssertion( "REFJWTPEDVJJIY-UHFFFAOYSA-M") AnnotationAssertion( "301.22830") AnnotationAssertion( "301.03538") AnnotationAssertion( "Oc1ccc(cc1O)-c1oc2cc([O-])cc(O)c2c(=O)c1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4-chromen-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "quercetin") AnnotationAssertion(Annotation( "ChEBI") "quercetin anion") AnnotationAssertion( "CHEBI:57694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quercetin-7-olate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cationic chitosan) AnnotationAssertion( "Polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3.") AnnotationAssertion( "H2O(C6H12NO4)n") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1->4)-2-azaniumyl-2-deoxy-beta-D-glucan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "chitosan") AnnotationAssertion( "CHEBI:57704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cationic chitosan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barbiturate(2-)) AnnotationAssertion( "Dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H2N2O3") AnnotationAssertion( "InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1/p-1") AnnotationAssertion( "GVLZYMDNTPNTLV-UHFFFAOYSA-M") AnnotationAssertion( "126.07030") AnnotationAssertion( "126.00764") AnnotationAssertion( "O=c1[cH-]c(=O)[n-]c(=O)[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7973338") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trioxotetrahydro-2H-pyrimidine-1,5-diide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,4,6-trioxo-1,3-diazinane-1,5-diide") AnnotationAssertion(Annotation( "ChEBI") "barbiturate dianion") AnnotationAssertion( "CHEBI:57718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbiturate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-proline zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion that is D-proline in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-SCSAIBSYSA-N") AnnotationAssertion( "115.13050") AnnotationAssertion( "115.06333") AnnotationAssertion( "[O-]C(=O)[C@H]1CCC[NH2+]1") AnnotationAssertion( "MetaCyc:D-PROLINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-pyrrolidinium-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-proline") AnnotationAssertion( "CHEBI:57726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-proline zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-arylpropionate) AnnotationAssertion( "A class of carboxylic acid anions of general formula RCHCH3C(=O)O(-) where R represents an aryl group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H4O2R") AnnotationAssertion( "72.06270") AnnotationAssertion( "72.02113") AnnotationAssertion( "CC([*])C([O-])=O") AnnotationAssertion(Annotation( "UniProt") "2-arylpropionate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-arylpropionates") AnnotationAssertion( "CHEBI:57738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-arylpropionate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylethanolaminium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H12NO") AnnotationAssertion( "InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1") AnnotationAssertion( "ULSIYEODSMZIPX-UHFFFAOYSA-O") AnnotationAssertion( "138.18700") AnnotationAssertion( "138.09134") AnnotationAssertion( "[NH3+]CC(O)c1ccccc1") AnnotationAssertion( "MetaCyc:PHENYLETHANOLAMINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-2-phenylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ammonio-1-phenylethanol") AnnotationAssertion(Annotation( "ChEBI") "2-azaniumyl-1-phenylethanol") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-2-phenylethan-1-aminium") AnnotationAssertion(Annotation( "UniProt") "phenylethanolamine") AnnotationAssertion(Annotation( "ChEBI") "phenylethanolaminium cation") AnnotationAssertion( "CHEBI:57741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylethanolaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydralazine) AnnotationAssertion( "The 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8N4") AnnotationAssertion( "InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)") AnnotationAssertion( "RPTUSVTUFVMDQK-UHFFFAOYSA-N") AnnotationAssertion( "160.17590") AnnotationAssertion( "160.07490") AnnotationAssertion( "NNc1nncc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:132615") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86-54-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-54-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:86-54-4") AnnotationAssertion( "DrugBank:DB01275") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1384") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4337") AnnotationAssertion( "KEGG:C07040") AnnotationAssertion( "KEGG:D08044") AnnotationAssertion( "LINCS:LSM-15370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:808562") AnnotationAssertion( "Patent:US2484029") AnnotationAssertion( "Wikipedia:Hydralazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydrazinophthalazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(1Z)-1(2H)-Phthalazinone hydrazone") AnnotationAssertion(Annotation( "ChemIDplus") "(2H)-Phthalazinone hydrazone") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydrazinophthalazine") AnnotationAssertion(Annotation( "ChemIDplus") "1-Phthalazinylhydrazine") AnnotationAssertion(Annotation( "ChemIDplus") "6-Hydralazine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydralazin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Hydrallazine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrazinophthalazine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrazone 1(2H)-phthalazinone") AnnotationAssertion(Annotation( "ChemIDplus") "Hypophthalin") AnnotationAssertion(Annotation( "ChemIDplus") "Idralazina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidralazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "hydralazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydralazinum") AnnotationAssertion(Annotation( "DrugBank") "phthalazin-1-ylhydrazine") AnnotationAssertion( "CHEBI:5775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydralazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingosine(1+)) AnnotationAssertion( "The cationic sphingoid resulting from the protonation of the amino group of sphingosine.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H38NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1") AnnotationAssertion( "WWUZIQQURGPMPG-KRWOKUGFSA-O") AnnotationAssertion( "300.49980") AnnotationAssertion( "300.28971") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H]([NH3+])CO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "sphing-4-enine") AnnotationAssertion( "CHEBI:57756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valine zwitterion) AnnotationAssertion( "An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-BYPYZUCNSA-N") AnnotationAssertion( "117.14630") AnnotationAssertion( "117.07898") AnnotationAssertion( "CC(C)[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2826") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-methylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-3-methylbutanoate") AnnotationAssertion(Annotation( "UniProt") "L-valine") AnnotationAssertion( "CHEBI:57762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrochlorothiazide) AnnotationAssertion( "A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8ClN3O4S2") AnnotationAssertion( "InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)") AnnotationAssertion( "JZUFKLXOESDKRF-UHFFFAOYSA-N") AnnotationAssertion( "297.73900") AnnotationAssertion( "296.96448") AnnotationAssertion( "NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-93-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-93-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-93-5") AnnotationAssertion( "DrugBank:DB00999") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1385") AnnotationAssertion( "HMDB:HMDB0001928") AnnotationAssertion( "KEGG:C07041") AnnotationAssertion( "KEGG:D00340") AnnotationAssertion( "LINCS:LSM-5308") AnnotationAssertion( "PDBeChem:HCZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24055851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24657333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24849193") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:625101") AnnotationAssertion( "Wikipedia:Hydrochlorothiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Esidrix (TN)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidroclorotiazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydrochlorothiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydrochlorothiazidum") AnnotationAssertion( "CHEBI:5778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrochlorothiazide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydrocodone) AnnotationAssertion( "A morphinane-like compound that is a semi-synthetic opioid synthesized from codeine.") AnnotationAssertion( "0") AnnotationAssertion( "C18H21NO3") AnnotationAssertion( "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1") AnnotationAssertion( "LLPOLZWFYMWNKH-CMKMFDCUSA-N") AnnotationAssertion( "299.36420") AnnotationAssertion( "299.15214") AnnotationAssertion( "[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94193") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-29-1") AnnotationAssertion( "DrugBank:DB00956") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1386") AnnotationAssertion( "KEGG:C08024") AnnotationAssertion( "KEGG:D08045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3211162") AnnotationAssertion( "Patent:DE415097") AnnotationAssertion( "Patent:DE623821") AnnotationAssertion( "Patent:US2715626") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94193") AnnotationAssertion( "Wikipedia:Hydrocodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydrocodone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Dihydrocodeinone") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydrocodeinone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dihydrocodeinone") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrocodon") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrocone") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroconum") AnnotationAssertion(Annotation( "ChemIDplus") "Idrocodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hidrocodona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydrocodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydrocodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydrocodonum") AnnotationAssertion( "CHEBI:5779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrocodone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphinganine(1+)) AnnotationAssertion( "A cationic sphingoid obtained by protonation of the amino group of sphinganine.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H40NO2") AnnotationAssertion( "InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1") AnnotationAssertion( "OTKJDMGTUTTYMP-ZWKOTPCHSA-O") AnnotationAssertion( "302.51570") AnnotationAssertion( "302.30536") AnnotationAssertion( "CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R)-1,3-dihydroxyoctadecan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C18-sphinganine") AnnotationAssertion(Annotation( "ChEBI") "C18-sphinganine(1+)") AnnotationAssertion(Annotation( "ChEBI") "d18:0(1+)") AnnotationAssertion(Annotation( "UniProt") "sphinganine") AnnotationAssertion( "CHEBI:57817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphinganine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminohexanoic acid zwitterion) AnnotationAssertion( "Zwitterionic form of 6-aminohexanoic acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)") AnnotationAssertion( "SLXKOJJOQWFEFD-UHFFFAOYSA-N") AnnotationAssertion( "131.17290") AnnotationAssertion( "131.09463") AnnotationAssertion( "[NH3+]CCCCCC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1043025") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-azaniumylhexanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "6-aminohexanoate") AnnotationAssertion(Annotation( "ChEBI") "6-ammoniohexanoate") AnnotationAssertion( "CHEBI:57826") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminohexanoic acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroflumethiazide) AnnotationAssertion( "A benzothiadiazine consisting of a 3,4-dihydro-HH-1,2,4-benzothiadiazine bicyclic system dioxygenated on sulfur and carrying trifluoromethyl and aminosulfonyl groups at positions 6 and 7 respectively. A diuretic with actions and uses similar to those of hydrochlorothiazide.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8F3N3O4S2") AnnotationAssertion( "InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)") AnnotationAssertion( "DMDGGSIALPNSEE-UHFFFAOYSA-N") AnnotationAssertion( "331.295") AnnotationAssertion( "330.99083") AnnotationAssertion( "C12=C(C=C(S(N)(=O)=O)C(=C1)C(F)(F)F)S(NCN2)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135-09-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135-09-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1392") AnnotationAssertion( "KEGG:C07763") AnnotationAssertion( "KEGG:D00654") AnnotationAssertion( "LINCS:LSM-5497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14407732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2490778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:477714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:632365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:342692") AnnotationAssertion( "Wikipedia:Hydroflumethiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroflumethiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hidroflumetiazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroflumethiazide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroflumethiazide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroflumethiazidum") AnnotationAssertion(Annotation( "DrugCentral") "trifluoromethylhydrothiazide") AnnotationAssertion( "CHEBI:5784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroflumethiazide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-methionine zwitterion) AnnotationAssertion( "Zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "FFEARJCKVFRZRR-BYPYZUCNSA-N") AnnotationAssertion( "149.21100") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCC[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:560248") AnnotationAssertion( "MetaCyc:MET") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-4-(methylsulfanyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "UniProt") "L-methionine") AnnotationAssertion( "CHEBI:57844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-methionine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (atropinium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H24NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?") AnnotationAssertion( "RKUNBYITZUJHSG-SPUOUPEWSA-O") AnnotationAssertion( "290.37740") AnnotationAssertion( "290.17507") AnnotationAssertion( "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "atropine") AnnotationAssertion(Annotation( "ChEBI") "atropinium cation") AnnotationAssertion(Annotation( "ChEBI") "atropinium(1+)") AnnotationAssertion( "CHEBI:57858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "atropinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uridine 5'-monophosphate(2-)) AnnotationAssertion( "A pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP.") AnnotationAssertion( "-2") AnnotationAssertion( "C9H11N2O9P") AnnotationAssertion( "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "DJJCXFVJDGTHFX-XVFCMESISA-L") AnnotationAssertion( "322.16540") AnnotationAssertion( "322.02131") AnnotationAssertion( "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3570858") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:341500") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-phosphonatouridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5'-uridylate") AnnotationAssertion(Annotation( "UniProt") "UMP") AnnotationAssertion(Annotation( "ChEBI") "UMP dianion") AnnotationAssertion(Annotation( "ChEBI") "UMP(2-)") AnnotationAssertion(Annotation( "ChEBI") "uridine 5'-phosphate") AnnotationAssertion( "CHEBI:57865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine 5'-monophosphate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-phosphate dianion) AnnotationAssertion( "The conjugate base of a nucleoside 5'-phosphate.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H7O6PR2") AnnotationAssertion( "194.07920") AnnotationAssertion( "193.99802") AnnotationAssertion( "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a nucleoside 5'-phosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 5'-phosphate dianions") AnnotationAssertion( "CHEBI:57867") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-phosphate dianion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-aminopenicillanic acid zwitterion) AnnotationAssertion( "Zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N2O3S") AnnotationAssertion( "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1") AnnotationAssertion( "NGHVIOIJCVXTGV-ALEPSDHESA-N") AnnotationAssertion( "216.25700") AnnotationAssertion( "216.05686") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-azaniumyl-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "UniProt") "6-aminopenicillanate") AnnotationAssertion( "CHEBI:57869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-aminopenicillanic acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (codeine(1+)) AnnotationAssertion( "The conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H22NO3") AnnotationAssertion( "InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1") AnnotationAssertion( "OROGSEYTTFOCAN-DNJOTXNNSA-O") AnnotationAssertion( "300.37220") AnnotationAssertion( "300.15942") AnnotationAssertion( "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(OC)ccc5C[C@H]1[NH+](C)CC[C@@]23c45") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:351392") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-6alpha-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5alpha,6alpha,17S)-3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol") AnnotationAssertion(Annotation( "UniProt") "codeine") AnnotationAssertion(Annotation( "ChEBI") "codeine cation") AnnotationAssertion( "CHEBI:57871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "codeine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tryptaminium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H13N2") AnnotationAssertion( "InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1") AnnotationAssertion( "APJYDQYYACXCRM-UHFFFAOYSA-O") AnnotationAssertion( "161.22310") AnnotationAssertion( "161.10732") AnnotationAssertion( "[NH3+]CCc1c[nH]c2ccccc12") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:533978") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1H-indol-3-yl)ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tryptamine") AnnotationAssertion(Annotation( "ChEBI") "tryptaminium cation") AnnotationAssertion(Annotation( "ChEBI") "tryptaminium(1+)") AnnotationAssertion( "CHEBI:57887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptaminium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydromorphone) AnnotationAssertion( "A morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO3") AnnotationAssertion( "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1") AnnotationAssertion( "WVLOADHCBXTIJK-YNHQPCIGSA-N") AnnotationAssertion( "285.33770") AnnotationAssertion( "285.13649") AnnotationAssertion( "[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:42553") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:466-99-9") AnnotationAssertion( "DrugBank:DB00327") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1393") AnnotationAssertion( "KEGG:C07042") AnnotationAssertion( "KEGG:D08047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11305075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12799972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15907647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18789923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19227610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3211162") AnnotationAssertion( "Patent:US2628962") AnnotationAssertion( "Patent:US2649454") AnnotationAssertion( "Patent:US2654756") AnnotationAssertion( "VSDB:2976") AnnotationAssertion( "Wikipedia:Dihydromorphinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-17-methyl-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydromorphone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone") AnnotationAssertion(Annotation( "ChemIDplus") "6-Deoxy-7,8-dihydro-6-oxomorphine") AnnotationAssertion(Annotation( "ChemIDplus") "7,8-Dihydromorphinone") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydromorfinon") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydromorphinone") AnnotationAssertion(Annotation( "ChemIDplus") "Dimorphone") AnnotationAssertion(Annotation( "ChemIDplus") "Hydromorfona") AnnotationAssertion(Annotation( "ChemIDplus") "Idromorfone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hidromorfona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydromorphone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydromorphone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydromorphonum") AnnotationAssertion( "CHEBI:5790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydromorphone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Hydroquinidine) AnnotationAssertion( "0") AnnotationAssertion( "C20H26N2O2") AnnotationAssertion( "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20-/m0/s1") AnnotationAssertion( "LJOQGZACKSYWCH-NBGVHYBESA-N") AnnotationAssertion( "326.433") AnnotationAssertion( "326.19943") AnnotationAssertion( "CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1435-55-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:889") AnnotationAssertion( "KEGG:C10696") AnnotationAssertion( "KEGG:D08048") AnnotationAssertion( "KNApSAcK:C00002173") AnnotationAssertion( "LINCS:LSM-1275") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroquinidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dihydroquinidine") AnnotationAssertion(Annotation( "DrugCentral") "hydroconquinine") AnnotationAssertion(Annotation( "DrugCentral") "hydroquinidine HCl") AnnotationAssertion(Annotation( "DrugCentral") "hydroquinidine hydrochloride") AnnotationAssertion( "CHEBI:5792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hydroquinidine") SubClassOf( ) # Class: (glutathionate(1-)) AnnotationAssertion( "A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H16N3O6S") AnnotationAssertion( "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1") AnnotationAssertion( "RWSXRVCMGQZWBV-WDSKDSINSA-M") AnnotationAssertion( "306.310") AnnotationAssertion( "306.07653") AnnotationAssertion( "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4200890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4745654") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glutathionate") AnnotationAssertion(Annotation( "ChEBI") "glutathionate anion") AnnotationAssertion(Annotation( "ChEBI") "glutathionate ion") AnnotationAssertion(Annotation( "UniProt") "glutathione") AnnotationAssertion( "CHEBI:57925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutathionate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-diphosphate(3-)) AnnotationAssertion( "Trianion of nucleoside diphosphate arising from deprotonation of all three free OH groups of the diphosphate; major species at pH 7.3.") AnnotationAssertion( "-3") AnnotationAssertion( "C5H8O10P2R") AnnotationAssertion( "290.059") AnnotationAssertion( "289.95927") AnnotationAssertion( "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP([O-])(=O)[O-])(=O)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NDP trianion") AnnotationAssertion(Annotation( "ChEBI") "NDP(3-)") AnnotationAssertion(Annotation( "UniProt") "a ribonucleoside 5'-diphosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside diphosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside diphosphate(3-)") AnnotationAssertion( "CHEBI:57930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-diphosphate(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-methionine zwitterion) AnnotationAssertion( "Zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "FFEARJCKVFRZRR-SCSAIBSYSA-N") AnnotationAssertion( "149.21100") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCC[C@@H]([NH3+])C([O-])=O") AnnotationAssertion( "MetaCyc:CPD-218") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-4-(methylsulfanyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammonio-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "UniProt") "D-methionine") AnnotationAssertion( "CHEBI:57932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-methionine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleandomycin(1+)) AnnotationAssertion( "The conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C35H62NO12") AnnotationAssertion( "InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1") AnnotationAssertion( "RZPAKFUAFGMUPI-QESOVKLGSA-O") AnnotationAssertion( "688.86630") AnnotationAssertion( "688.42665") AnnotationAssertion( "CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1O)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-[3,4,6-trideoxy-3-(dimethylazaniumyl)-beta-D-xylo-hexopyranosyloxy]-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "oleandomycin") AnnotationAssertion(Annotation( "ChEBI") "oleandomycin cation") AnnotationAssertion(Annotation( "ChEBI") "oleandomycin ion") AnnotationAssertion( "CHEBI:57933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleandomycin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (creatine zwitterion) AnnotationAssertion( "Zwitterionic form of creatine arising from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9N3O2") AnnotationAssertion( "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)") AnnotationAssertion( "CVSVTCORWBXHQV-UHFFFAOYSA-N") AnnotationAssertion( "131.13320") AnnotationAssertion( "131.06948") AnnotationAssertion( "CN(CC([O-])=O)C(N)=[NH2+]") AnnotationAssertion( "MetaCyc:CREATINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[amino(iminio)methyl](methyl)amino}acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "creatine") AnnotationAssertion( "CHEBI:57947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "creatine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-alanine zwitterion) AnnotationAssertion( "Zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)") AnnotationAssertion( "UCMIRNVEIXFBKS-UHFFFAOYSA-N") AnnotationAssertion( "89.09320") AnnotationAssertion( "89.04768") AnnotationAssertion( "[NH3+]CCC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:454332") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-azaniumylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-ammoniopropanoate") AnnotationAssertion(Annotation( "UniProt") "beta-alanine") AnnotationAssertion( "CHEBI:57966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-alanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alanine zwitterion) AnnotationAssertion( "Zwitterionic form of L-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "QNAYBMKLOCPYGJ-REOHCLBHSA-N") AnnotationAssertion( "89.09320") AnnotationAssertion( "89.04768") AnnotationAssertion( "C[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:362662") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammoniopropanoate") AnnotationAssertion(Annotation( "UniProt") "L-alanine") AnnotationAssertion( "CHEBI:57972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-phenylalanine zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1") AnnotationAssertion( "COLNVLDHVKWLRT-MRVPVSSYSA-N") AnnotationAssertion( "165.18910") AnnotationAssertion( "165.07898") AnnotationAssertion( "[NH3+][C@H](Cc1ccccc1)C([O-])=O") AnnotationAssertion( "MetaCyc:CPD-216") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-azaniumyl-3-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-2-ammonio-3-phenylpropanoate") AnnotationAssertion(Annotation( "UniProt") "D-phenylalanine") AnnotationAssertion( "CHEBI:57981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-phenylalanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (riboflavin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of riboflavin resulting from the removal of a proton from the nitrogen at position 3 (between the two carbonyl groups). Major microspecies at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C17H19N4O6") AnnotationAssertion( "InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1") AnnotationAssertion( "AUNGANRZJHBGPY-SCRDCRAPSA-M") AnnotationAssertion( "375.35600") AnnotationAssertion( "375.13101") AnnotationAssertion( "Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4924198") AnnotationAssertion( "Chemspider:26330994") AnnotationAssertion( "MetaCyc:RIBOFLAVIN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-D-ribitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide") AnnotationAssertion(Annotation( "UniProt") "riboflavin") AnnotationAssertion(Annotation( "ChEBI") "riboflavin anion") AnnotationAssertion(Annotation( "ChEBI") "vitamin B2(1-)") AnnotationAssertion( "CHEBI:57986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "riboflavin(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamine zwitterion) AnnotationAssertion( "Zwitterionic form of D-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-GSVOUGTGSA-N") AnnotationAssertion( "146.14450") AnnotationAssertion( "146.06914") AnnotationAssertion( "NC(=O)CC[C@@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-5-amino-2-azaniumyl-5-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-5-amino-2-ammonio-5-oxopentanoate") AnnotationAssertion(Annotation( "UniProt") "D-glutamine") AnnotationAssertion( "CHEBI:58000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primary aliphatic ammonium ion) AnnotationAssertion( "The conjugate acid of a primary aliphatic amine.") AnnotationAssertion( "+1") AnnotationAssertion( "CH5NR") AnnotationAssertion( "31.05710") AnnotationAssertion( "31.04220") AnnotationAssertion( "[NH3+]C[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aliphatic amine") AnnotationAssertion(Annotation( "ChEBI") "primary aliphatic ammonium cation") AnnotationAssertion(Annotation( "ChEBI") "primary aliphatic ammonium cations") AnnotationAssertion(Annotation( "ChEBI") "primary aliphatic ammonium ions") AnnotationAssertion( "CHEBI:58001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary aliphatic ammonium ion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (streptomycin(3+)) AnnotationAssertion( "Trication of streptomycin arising from protonation of the guanidino and secondary amino groups.") AnnotationAssertion( "+3") AnnotationAssertion( "C21H42N7O12") AnnotationAssertion( "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1") AnnotationAssertion( "UCSJYZPVAKXKNQ-HZYVHMACSA-Q") AnnotationAssertion( "584.59790") AnnotationAssertion( "584.28750") AnnotationAssertion( "C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,5R,6S)-2,4-bis{[amino(iminio)methyl]amino}-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-[2-deoxy-2-(methylammonio)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "streptomycin") AnnotationAssertion(Annotation( "ChEBI") "streptomycin trication") AnnotationAssertion( "CHEBI:58007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptomycin(3+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxychloroquine) AnnotationAssertion( "An aminoquinoline that is chloroquine in which one of the N-ethyl groups is hydroxylated at position 2. An antimalarial with properties similar to chloroquine that acts against erythrocytic forms of malarial parasites, it is mainly used as the sulfate salt for the treatment of lupus erythematosus, rheumatoid arthritis, and light-sensitive skin eruptions.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26ClN3O") AnnotationAssertion( "InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)") AnnotationAssertion( "XXSMGPRMXLTPCZ-UHFFFAOYSA-N") AnnotationAssertion( "335.87200") AnnotationAssertion( "335.17644") AnnotationAssertion( "CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-42-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:118-42-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:118-42-3") AnnotationAssertion( "DrugBank:DB01611") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1395") AnnotationAssertion( "HMDB:HMDB0015549") AnnotationAssertion( "KEGG:C07043") AnnotationAssertion( "KEGG:D08050") AnnotationAssertion( "LINCS:LSM-5193") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7122276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23216212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23218706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23481418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23485647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23581274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23778483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23887202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23902281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32215614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32269046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32283236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32294807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32295788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32295814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32311324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32327429") AnnotationAssertion( "Patent:US2546658") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:253894") AnnotationAssertion( "Wikipedia:Hydroxychloroquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[{4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino]ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-hydroxychloroquine") AnnotationAssertion(Annotation( "ChemIDplus") "2-((4-((7-chloro-4-quinolyl)amino)pentyl)ethylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N-(4-(7-chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "7-chloro-4-(4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline") AnnotationAssertion(Annotation( "ChemIDplus") "7-chloro-4-(4-(ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline") AnnotationAssertion(Annotation( "ChEBI") "7-chloro-4-[4-(N-ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline") AnnotationAssertion(Annotation( "ChEBI") "7-chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline") AnnotationAssertion(Annotation( "ChEBI") "NSC4375") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Polirreumin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidroxicloroquina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxychloroquine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "hydroxychloroquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxychloroquinum") AnnotationAssertion(Annotation( "ChEBI") "oxichlorochine") AnnotationAssertion(Annotation( "ChEBI") "oxichloroquine") AnnotationAssertion( "CHEBI:5801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxychloroquine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteaminium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C2H8NS") AnnotationAssertion( "InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1") AnnotationAssertion( "UFULAYFCSOUIOV-UHFFFAOYSA-O") AnnotationAssertion( "78.15700") AnnotationAssertion( "78.03720") AnnotationAssertion( "[NH3+]CCS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ammonioethanethiol") AnnotationAssertion(Annotation( "ChEBI") "2-sulfanylethan-1-aminium") AnnotationAssertion(Annotation( "ChEBI") "beta-ammonioethylthiol") AnnotationAssertion(Annotation( "UniProt") "cysteamine") AnnotationAssertion(Annotation( "ChEBI") "cysteaminium cation") AnnotationAssertion(Annotation( "ChEBI") "cysteaminium(1+)") AnnotationAssertion( "CHEBI:58029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteaminium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-monophosphate(2-)) AnnotationAssertion( "The dianion of a nucleoside monophosphate: major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H8O7PR") AnnotationAssertion( "211.08660") AnnotationAssertion( "211.00076") AnnotationAssertion( "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]") AnnotationAssertion( "CHEBI:85513") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5'-ribonucleotide(2-)") AnnotationAssertion(Annotation( "UniProt") "a ribonucleoside 5'-phosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphate anion") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphate anions") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphate dianion") AnnotationAssertion(Annotation( "ChEBI") "nucleoside monophosphate dianions") AnnotationAssertion( "CHEBI:58043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-monophosphate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-asparagine zwitterion) AnnotationAssertion( "Zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-REOHCLBHSA-N") AnnotationAssertion( "132.11790") AnnotationAssertion( "132.05349") AnnotationAssertion( "NC(=O)C[C@H]([NH3+])C([O-])=O") AnnotationAssertion( "MetaCyc:ASN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-4-amino-2-azaniumyl-4-oxobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammonio-3-carbamoylpropanoate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-azaniumyl-3-carbamoylpropanoate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-4-amino-2-ammonio-4-oxobutanoate") AnnotationAssertion(Annotation( "UniProt") "L-asparagine") AnnotationAssertion( "CHEBI:58048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-asparagine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (IMP(2-)) AnnotationAssertion( "A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C10H11N4O8P") AnnotationAssertion( "InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "GRSZFWQUAKGDAV-KQYNXXCUSA-L") AnnotationAssertion( "346.19010") AnnotationAssertion( "346.03255") AnnotationAssertion( "O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4163247") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-phosphonatoinosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "IMP") AnnotationAssertion(Annotation( "ChEBI") "IMP dianion") AnnotationAssertion(Annotation( "ChEBI") "inosine 5'-phosphate") AnnotationAssertion(Annotation( "ChEBI") "inosine 5'-phosphate dianion") AnnotationAssertion(Annotation( "ChEBI") "inosine 5'-phosphate(2-)") AnnotationAssertion( "CHEBI:58053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "IMP(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-ketamine) AnnotationAssertion( "The R- (less active) enantiomer of ketamine.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16ClNO") AnnotationAssertion( "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1") AnnotationAssertion( "YQEZLKZALYSWHR-CYBMUJFWSA-N") AnnotationAssertion( "237.72500") AnnotationAssertion( "237.09204") AnnotationAssertion( "CN[C@]1(CCCCC1=O)c1ccccc1Cl") AnnotationAssertion( "Patent:DE2062620") AnnotationAssertion( "Patent:GB1330878") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6892977") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-ketamine") AnnotationAssertion(Annotation( "ChemIDplus") "(2R)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-ketamine") AnnotationAssertion( "CHEBI:580604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-ketamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CDP(3-)) AnnotationAssertion( "A nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3.") AnnotationAssertion( "-3") AnnotationAssertion( "C9H12N3O11P2") AnnotationAssertion( "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1") AnnotationAssertion( "ZWIADYZPOWUWEW-XVFCMESISA-K") AnnotationAssertion( "400.15260") AnnotationAssertion( "399.99635") AnnotationAssertion( "Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18433830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8632770") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4047405") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[(phosphonatooxy)phosphinato]cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "CDP") AnnotationAssertion(Annotation( "ChEBI") "CDP trianion") AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-diphosphate") AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-diphosphate(2-)") AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-pyrophosphate") AnnotationAssertion(Annotation( "ChEBI") "cytidine 5'-pyrophosphate(2-)") AnnotationAssertion( "CHEBI:58069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon monoxide(1+)) AnnotationAssertion( "Conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "CHO") AnnotationAssertion( "InChI=1S/CHO/c1-2/h1H/q+1") AnnotationAssertion( "XPRMKTHGXOVKEH-UHFFFAOYSA-N") AnnotationAssertion( "29.01800") AnnotationAssertion( "29.00219") AnnotationAssertion( "C#[O+]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methylidyneoxonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CO(1+)") AnnotationAssertion(Annotation( "ChEBI") "methylidyneoxidanium") AnnotationAssertion( "CHEBI:58072") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon monoxide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycerol 2-phosphate(2-)) AnnotationAssertion( "Dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C3H7O6P") AnnotationAssertion( "InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2") AnnotationAssertion( "DHCLVCXQIBBOPH-UHFFFAOYSA-L") AnnotationAssertion( "170.05780") AnnotationAssertion( "169.99912") AnnotationAssertion( "OCC(CO)OP([O-])([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dihydroxypropan-2-yl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(phosphonatooxy)propane-1,3-diol") AnnotationAssertion(Annotation( "ChEBI") "glycerol 2-phosphate") AnnotationAssertion(Annotation( "UniProt") "glycerol 2-phosphate") AnnotationAssertion(Annotation( "ChEBI") "glycerol 2-phosphate dianion") AnnotationAssertion( "CHEBI:58083") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerol 2-phosphate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-phenylalanine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-phenylalanine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO2") AnnotationAssertion( "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1") AnnotationAssertion( "COLNVLDHVKWLRT-QMMMGPOBSA-N") AnnotationAssertion( "165.18910") AnnotationAssertion( "165.07898") AnnotationAssertion( "[NH3+][C@@H](Cc1ccccc1)C([O-])=O") AnnotationAssertion( "MetaCyc:PHE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956539") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammonio-3-phenylpropanoate") AnnotationAssertion(Annotation( "UniProt") "L-phenylalanine") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine") AnnotationAssertion( "CHEBI:58095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-phenylalanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morphine(1+)) AnnotationAssertion( "The conjugate acid of morphine arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H20NO3") AnnotationAssertion( "InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1") AnnotationAssertion( "BQJCRHHNABKAKU-KBQPJGBKSA-O") AnnotationAssertion( "286.34560") AnnotationAssertion( "286.14377") AnnotationAssertion( "[H][C@]12C=C[C@H](O)[C@@H]3Oc4c(O)ccc5C[C@H]1[NH+](C)CC[C@@]23c45") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-17-ium-3,6alpha-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "morphine") AnnotationAssertion(Annotation( "ChEBI") "morphine cation") AnnotationAssertion( "CHEBI:58097") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morphine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-triphoshate(3-)) AnnotationAssertion( "Trianion of nucleoside triphosphate arising from deprotonation of three of the four free triphosphate OH groups.") AnnotationAssertion( "-3") AnnotationAssertion( "C5H9O13P3R") AnnotationAssertion( "370.039") AnnotationAssertion( "369.92560") AnnotationAssertion( "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)([O-])O)(=O)[O-])(=O)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NTP trianion") AnnotationAssertion(Annotation( "ChEBI") "NTP(3-)") AnnotationAssertion(Annotation( "ChEBI") "nucleoside triphosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphate(3-)") AnnotationAssertion( "CHEBI:58104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-triphoshate(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S)-2-hydroxy monocarboxylic acid anion) AnnotationAssertion( "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (S)-stereochemistry; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2O3R") AnnotationAssertion( "74.03550") AnnotationAssertion( "74.00039") AnnotationAssertion( "O[C@@H]([*])C([O-])=O") AnnotationAssertion( "CHEBI:61394") AnnotationAssertion( "CHEBI:70794") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10850983") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-hydroxy monocarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-hydroxy monocarboxylates") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-hydroxycarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-alpha-hydroxy monocarboxylic acid anion") AnnotationAssertion(Annotation( "ChEBI") "(2S)-alpha-hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-hydroxyacid anion") AnnotationAssertion(Annotation( "ChEBI") "(S)-2-hydroxyacid anions") AnnotationAssertion(Annotation( "UniProt") "a (2S)-2-hydroxycarboxylate") AnnotationAssertion( "CHEBI:58123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S)-2-hydroxy monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N(5)-ethyl-L-glutamine zwitterion) AnnotationAssertion( "An amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14N2O3") AnnotationAssertion( "InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1") AnnotationAssertion( "DATAGRPVKZEWHA-YFKPBYRVSA-N") AnnotationAssertion( "174.19770") AnnotationAssertion( "174.10044") AnnotationAssertion( "CCNC(=O)CC[C@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-5-(ethylamino)-5-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N(5)-ethyl-L-glutamine") AnnotationAssertion(Annotation( "ChEBI") "theanine") AnnotationAssertion(Annotation( "ChEBI") "theanine zwitterion") AnnotationAssertion( "CHEBI:58128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(5)-ethyl-L-glutamine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (myo-inositol hexakisphosphate(12-)) AnnotationAssertion( "The organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol.") AnnotationAssertion( "-12") AnnotationAssertion( "C6H6O24P6") AnnotationAssertion( "InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6-") AnnotationAssertion( "IMQLKJBTEOYOSI-GPIVLXJGSA-B") AnnotationAssertion( "647.94000") AnnotationAssertion( "647.77406") AnnotationAssertion( "[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3886124") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1D-myo-inositol hexakisphosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "myo-inositol hexakisphosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1D-myo-inositol hexakisphosphate") AnnotationAssertion(Annotation( "ChEBI") "[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl] phosphate") AnnotationAssertion( "CHEBI:58130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol hexakisphosphate(12-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-atropinium) AnnotationAssertion( "An organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H24NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1") AnnotationAssertion( "RKUNBYITZUJHSG-FXUDXRNXSA-O") AnnotationAssertion( "290.37740") AnnotationAssertion( "290.17507") AnnotationAssertion( "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-atropinium cation") AnnotationAssertion(Annotation( "ChEBI") "(S)-atropinium(1+)") AnnotationAssertion(Annotation( "UniProt") "L-hyoscyamine") AnnotationAssertion( "CHEBI:58164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-atropinium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxyzine) AnnotationAssertion( "A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27ClN2O2") AnnotationAssertion( "InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2") AnnotationAssertion( "ZQDWXGKKHFNSQK-UHFFFAOYSA-N") AnnotationAssertion( "374.90406") AnnotationAssertion( "374.17611") AnnotationAssertion( "OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:321392") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-88-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-88-2") AnnotationAssertion( "DrugBank:DB00557") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1400") AnnotationAssertion( "HMDB:HMDB0014697") AnnotationAssertion( "KEGG:C07045") AnnotationAssertion( "KEGG:D08054") AnnotationAssertion( "LINCS:LSM-5103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15233966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19057127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19348661") AnnotationAssertion( "Patent:US2899436") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:321392") AnnotationAssertion( "VSDB:2977") AnnotationAssertion( "Wikipedia:Hydroxyzine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxyzine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hychotine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxizine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxizinum") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxycine") AnnotationAssertion(Annotation( "ChemIDplus") "Hydroxyzin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hidroxizina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxyzine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hydroxyzinum") AnnotationAssertion( "CHEBI:5818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyzine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alginate) AnnotationAssertion( "The ionic polymer obtained by global deprotonation of the carboxy groups of alginic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "(C6H7O6)n.H2O") AnnotationAssertion( "Wikipedia:Alginic_acid") AnnotationAssertion(Annotation( "UniProt") "alginate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(alginate)n") AnnotationAssertion(Annotation( "ChEBI") "alginate anion") AnnotationAssertion( "CHEBI:58187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alginate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-phosphonatoethanaminium(1-)) AnnotationAssertion( "An organophosphate oxoanion that is the conjugate base of O-phosphoethanolamine arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H7NO4P") AnnotationAssertion( "InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1") AnnotationAssertion( "SUHOOTKUPISOBE-UHFFFAOYSA-M") AnnotationAssertion( "140.05500") AnnotationAssertion( "140.01182") AnnotationAssertion( "[NH3+]CCOP([O-])([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumylethyl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-ammonioethyl phosphate") AnnotationAssertion(Annotation( "ChEBI") "O-phosphonatoethanaminium") AnnotationAssertion(Annotation( "UniProt") "phosphoethanolamine") AnnotationAssertion( "CHEBI:58190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-phosphonatoethanaminium(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (FMN(3-)) AnnotationAssertion( "The trianion arising from deprotonation of the diphosphate hydroxy groups and the imide nitrogen of flavin mononucleotide (FMN). Major species at pH 7.3.") AnnotationAssertion( "-3") AnnotationAssertion( "C17H18N4O9P") AnnotationAssertion( "InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1") AnnotationAssertion( "ANKZYBDXHMZBDK-SCRDCRAPSA-K") AnnotationAssertion( "453.325") AnnotationAssertion( "453.08279") AnnotationAssertion( "C12=NC([N-]C(C1=NC=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-2H-benzo[g]pteridin-3-id-10(4H)-yl)-5-O-phosphonato-D-ribitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonatooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-3-ide") AnnotationAssertion(Annotation( "UniProt") "FMN") AnnotationAssertion(Annotation( "ChEBI") "FMN trianion") AnnotationAssertion(Annotation( "ChEBI") "flavin mononucleotide trianion") AnnotationAssertion(Annotation( "ChEBI") "flavin mononucleotide(3-)") AnnotationAssertion(Annotation( "ChEBI") "riboflavin 5'-monophosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "riboflavin 5'-monophosphate(3-)") AnnotationAssertion(Annotation( "ChEBI") "riboflavin 5'-phosphate trianion") AnnotationAssertion(Annotation( "ChEBI") "riboflavin 5'-phosphate(3-)") AnnotationAssertion( "CHEBI:58210") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "FMN(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kanamycin A(4+)) AnnotationAssertion( "A quadruply-charged organic cation arising from protonation of the four amino groups of kanamycin A; major species at pH 7.3.") AnnotationAssertion( "+4") AnnotationAssertion( "C18H40N4O11") AnnotationAssertion( "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1") AnnotationAssertion( "SBUJHOSQTJFQJX-NOAMYHISSA-R") AnnotationAssertion( "488.53040") AnnotationAssertion( "488.26716") AnnotationAssertion( "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "kanamycin A") AnnotationAssertion(Annotation( "ChEBI") "kanamycin A tetracation") AnnotationAssertion( "CHEBI:58214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin A(4+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-naringenin(1-)) AnnotationAssertion( "A flavonoid oxoanion that is the conjugate base of (S)-naringenin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H11O5") AnnotationAssertion( "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/p-1/t13-/m0/s1") AnnotationAssertion( "FTVWIRXFELQLPI-ZDUSSCGKSA-M") AnnotationAssertion( "271.24480") AnnotationAssertion( "271.06120") AnnotationAssertion( "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1") AnnotationAssertion( "MetaCyc:NARINGENIN-CMPD") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochroman-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-naringenin anion") AnnotationAssertion( "CHEBI:58292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-naringenin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine) AnnotationAssertion( "The ammonium betaine formed from 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine by deprotonation of the phosphate OH group.") AnnotationAssertion( "0") AnnotationAssertion( "C27H51NO8PR") AnnotationAssertion( "548.671") AnnotationAssertion( "548.33523") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C") AnnotationAssertion( "CHEBI:64881") AnnotationAssertion( "KEGG:C01282") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1-acyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine") AnnotationAssertion( "CHEBI:58293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-acyl-2-oleoyl-sn-glycero-3-phosphocholine betaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2R)-2-hydroxy monocarboxylic acid anion) AnnotationAssertion( "A hydroxy monocarboxylic acid anion where the hydroxy group is placed at position 2 (alpha to the carboxy group) and has (R)-stereochemistry; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2O3R") AnnotationAssertion( "74.036") AnnotationAssertion( "74.00039") AnnotationAssertion( "O[C@H]([*])C([O-])=O") AnnotationAssertion( "MetaCyc:2R-hydroxy-carboxylates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "(2R)-2-hydroxycarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(2R)-alpha-hydroxy monocarboxylic acid anion") AnnotationAssertion(Annotation( "ChEBI") "(2R)-alpha-hydroxy monocarboxylic acid anions") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-hydroxyacid anion") AnnotationAssertion(Annotation( "ChEBI") "(R)-2-hydroxyacid anions") AnnotationAssertion(Annotation( "UniProt") "a (2R)-2-hydroxycarboxylate") AnnotationAssertion( "CHEBI:58314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R)-2-hydroxy monocarboxylic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-tyrosine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1") AnnotationAssertion( "OUYCCCASQSFEME-QMMMGPOBSA-N") AnnotationAssertion( "181.18850") AnnotationAssertion( "181.07389") AnnotationAssertion( "[NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammonio-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion(Annotation( "UniProt") "L-tyrosine") AnnotationAssertion( "CHEBI:58315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-tyrosine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acyl-CoA(4-)) AnnotationAssertion( "An acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any acyl-CoA; major species at pH 7.3.") AnnotationAssertion( "-4") AnnotationAssertion( "C22H31N7O17P3SR") AnnotationAssertion( "790.50500") AnnotationAssertion( "790.07100") AnnotationAssertion( "CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an acyl-CoA") AnnotationAssertion( "CHEBI:58342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl-CoA(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hypericin) AnnotationAssertion( "0") AnnotationAssertion( "C30H16O8") AnnotationAssertion( "InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3") AnnotationAssertion( "BTXNYTINYBABQR-UHFFFAOYSA-N") AnnotationAssertion( "504.44324") AnnotationAssertion( "504.08452") AnnotationAssertion( "Cc1cc(O)c2c3c1c1c(C)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1917913") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:548-04-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:548-04-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:926160") AnnotationAssertion( "KEGG:C07606") AnnotationAssertion( "KNApSAcK:C00002829") AnnotationAssertion( "LINCS:LSM-2650") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13040001") AnnotationAssertion( "Patent:US2707704") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,4,6,8,13-hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hypericin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Patent") "1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione") AnnotationAssertion(Annotation( "ChEBI") "Hyperizin") AnnotationAssertion(Annotation( "ChEBI") "hipericina") AnnotationAssertion(Annotation( "ChEBI") "hypericine") AnnotationAssertion(Annotation( "ChemIDplus") "hypericum red") AnnotationAssertion( "CHEBI:5835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hypericin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10N2O3") AnnotationAssertion( "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1") AnnotationAssertion( "ZDXPYRJPNDTMRX-VKHMYHEASA-N") AnnotationAssertion( "146.14450") AnnotationAssertion( "146.06914") AnnotationAssertion( "NC(=O)CC[C@H]([NH3+])C([O-])=O") AnnotationAssertion( "MetaCyc:GLN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5-amino-2-azaniumyl-5-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-5-amino-2-ammonio-5-oxopentanoate") AnnotationAssertion(Annotation( "UniProt") "L-glutamine") AnnotationAssertion( "CHEBI:58359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamine zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methysergide) AnnotationAssertion( "A synthetic ergot alkaloid, structurally related to the oxytocic agent methylergonovine and to the potent hallucinogen LSD and used prophylactically to reduce the frequency and intensity of severe vascular headaches.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27N3O2") AnnotationAssertion( "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1") AnnotationAssertion( "KPJZHOPZRAFDTN-NQUBZZJWSA-N") AnnotationAssertion( "353.45810") AnnotationAssertion( "353.21033") AnnotationAssertion( "[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34") AnnotationAssertion( "CHEBI:6893") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:765986") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:361-37-5") AnnotationAssertion( "DrugBank:DB00247") AnnotationAssertion( "KEGG:C07199") AnnotationAssertion( "KEGG:D02357") AnnotationAssertion( "Patent:GB854569") AnnotationAssertion( "Patent:US3113133") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8R)-N-[1-hydroxymethyl(propyl)]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methysergide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-D-lysergic acid butanolamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyllysergic acid butanolamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methylmethylergonovine") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "methysergide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "methysergidum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "metisergida") AnnotationAssertion( "CHEBI:584020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methysergide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (histaminium) AnnotationAssertion( "An ammonium ion that is the conjugate acid of histamine protonated on the side-chain nitrogen.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H10N3") AnnotationAssertion( "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1") AnnotationAssertion( "NTYJJOPFIAHURM-UHFFFAOYSA-O") AnnotationAssertion( "112.15300") AnnotationAssertion( "112.08692") AnnotationAssertion( "[NH3+]CCc1c[nH]cn1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1H-imidazol-4-yl)ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "histamine") AnnotationAssertion(Annotation( "ChEBI") "histaminium cation") AnnotationAssertion( "CHEBI:58432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histaminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidyl-L-serine(1-)) AnnotationAssertion( "The conjugate base of a phosphatidyl-L-serine compound.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H11NO10PR2") AnnotationAssertion( "312.14740") AnnotationAssertion( "312.01206") AnnotationAssertion( "[NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-{[2,3-bis(alkanoyloxy)propoxy]phosphinato}-L-serine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:58436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidyl-L-serine(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deamido-NAD(2-)) AnnotationAssertion( "Dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions.") AnnotationAssertion( "-2") AnnotationAssertion( "C21H24N6O15P2") AnnotationAssertion( "InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1") AnnotationAssertion( "SENPVEZBRZQVST-HISDBWNOSA-L") AnnotationAssertion( "662.39400") AnnotationAssertion( "662.07859") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "deamido-NAD(+)") AnnotationAssertion( "CHEBI:58437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deamido-NAD(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-thyroxine zwitterion) AnnotationAssertion( "Zwitterionic form of L-thyroxine.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1") AnnotationAssertion( "XUIIKFGFIJCVMT-LBPRGKRZSA-N") AnnotationAssertion( "776.87000") AnnotationAssertion( "776.68669") AnnotationAssertion( "[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-thyroxine") AnnotationAssertion( "CHEBI:58448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-thyroxine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ICI D1694) AnnotationAssertion( "0") AnnotationAssertion( "C21H22N4O6S") AnnotationAssertion( "InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1") AnnotationAssertion( "IVTVGDXNLFLDRM-HNNXBMFYSA-N") AnnotationAssertion( "458.489") AnnotationAssertion( "458.12601") AnnotationAssertion( "CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112887-68-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2353") AnnotationAssertion( "HMDB:HMDB0014438") AnnotationAssertion( "KEGG:C11372") AnnotationAssertion( "KEGG:D01064") AnnotationAssertion( "PDBeChem:D16") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ICI D1694") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "D-1694") AnnotationAssertion(Annotation( "DrugCentral") "ICI-D1694") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Raltitrexed") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tomudex") AnnotationAssertion(Annotation( "DrugCentral") "ZD-1694") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ZD1694") AnnotationAssertion( "CHEBI:5847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ICI D1694") SubClassOf( ) # Class: (N-acetyl-D-amino acid anion) AnnotationAssertion( "The conjugate base of an N-acetyl-D-amino acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H5NO3R") AnnotationAssertion( "115.08740") AnnotationAssertion( "115.02694") AnnotationAssertion( "CC(=O)N[C@H]([*])C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-D-amino acetate(1-)") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-D-amino acid anions") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-D-amino carboxylate anions") AnnotationAssertion(Annotation( "UniProt") "an N-acetyl-D-amino acid") AnnotationAssertion( "CHEBI:58496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyl-D-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-L-aspartate(2-)) AnnotationAssertion( "Conjugate base of an N-acyl-L-aspartic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C5H4NO5R") AnnotationAssertion( "158.08900") AnnotationAssertion( "158.00895") AnnotationAssertion( "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N-acyl-L-aspartate") AnnotationAssertion( "CHEBI:58497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-aspartate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanidin 3-O-rutinoside betaine) AnnotationAssertion( "An oxonium betaine that is the conjugate base of cyanidin 3-O-rutinoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C27H30O15") AnnotationAssertion( "InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1") AnnotationAssertion( "USNPULRDBDVJAO-FXCAAIILSA-N") AnnotationAssertion( "594.51810") AnnotationAssertion( "594.15847") AnnotationAssertion( "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-5-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "cyanidin 3-O-rutinoside") AnnotationAssertion( "CHEBI:58546") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanidin 3-O-rutinoside betaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kanamycin B(5+)) AnnotationAssertion( "An organic cation that is the pentacation of kanamycin B, obtained by protonation of the primary amino groups.") AnnotationAssertion( "+5") AnnotationAssertion( "C18H42N5O10") AnnotationAssertion( "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "SKKLOUVUUNMCJE-FQSMHNGLSA-S") AnnotationAssertion( "488.55360") AnnotationAssertion( "488.29042") AnnotationAssertion( "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3S,4R,6S)-4,6-diammmonio-3-(3-ammonio-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "kanamycin B") AnnotationAssertion( "CHEBI:58549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin B(5+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ibuprofen) AnnotationAssertion( "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H18O2") AnnotationAssertion( "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)") AnnotationAssertion( "HEFNNWSXXWATRW-UHFFFAOYSA-N") AnnotationAssertion( "206.28082") AnnotationAssertion( "206.13068") AnnotationAssertion( "CC(C)Cc1ccc(cc1)C(C)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2049713") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15687-27-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15687-27-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:15687-27-1") AnnotationAssertion( "DrugBank:DB01050") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1407") AnnotationAssertion( "HMDB:HMDB0001925") AnnotationAssertion( "KEGG:C01588") AnnotationAssertion( "KEGG:D00126") AnnotationAssertion( "LINCS:LSM-1354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11433218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12723739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14562167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15506544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16176022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18335846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18697608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21368281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24168233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25521617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25708941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25915907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29756342") AnnotationAssertion( "Patent:GB971700") AnnotationAssertion( "Patent:US3228831") AnnotationAssertion( "Patent:US3385886") AnnotationAssertion( "Patent:US5215755") AnnotationAssertion( "Patent:US6727286") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2049713") AnnotationAssertion( "Wikipedia:Ibuprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2-methylpropyl)phenyl]propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ibuprofen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-(p-isobutylphenyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-ibuprofen") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-p-isobutylhydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(4-isobutylphenyl)-alpha-methylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-ibuprofen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-isobutylphenyl)propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-isobutylhydratropic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adran") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Advil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Amibufen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Anco") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Anflagen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Apsifen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Bluton") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Brufen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Brufort") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Buburone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Butylenin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dolgin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dolgirid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dolgit") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dolo-Dolgit") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ebufac") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Epobron") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Femadon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Haltran") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ibu-Attritin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ibumetin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ibuprocin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ibutid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Inabrin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Inoven") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lamidon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lebrufen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Liptan") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Medipren") AnnotationAssertion(Annotation( "ChemIDplus") "Motrin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Motrin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mynosedin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nobfen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nobgen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nuprin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nurofen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pediaprofen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Roidenin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rufen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Seclodin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Suspren") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tabalon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Trendar") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Urem") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(4-isobutylphenyl)propionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(p-isobutylphenyl)propionic acid") AnnotationAssertion( "CHEBI:5855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ibuprofen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ibutilide) AnnotationAssertion( "0") AnnotationAssertion( "C20H36N2O3S") AnnotationAssertion( "InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3") AnnotationAssertion( "ALOBUEHUHMBRLE-UHFFFAOYSA-N") AnnotationAssertion( "384.578") AnnotationAssertion( "384.24466") AnnotationAssertion( "CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:122647-31-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1412") AnnotationAssertion( "HMDB:HMDB0014453") AnnotationAssertion( "KEGG:C07753") AnnotationAssertion( "KEGG:D08060") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ibutilide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "U 82209E") AnnotationAssertion(Annotation( "DrugCentral") "U-82209E") AnnotationAssertion(Annotation( "DrugCentral") "U82209E") AnnotationAssertion(Annotation( "DrugCentral") "ibutilide fumarate") AnnotationAssertion( "CHEBI:5856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ibutilide") SubClassOf( ) SubClassOf( ) # Class: (all-cis-5,8,11,14,17-icosapentaenoate) AnnotationAssertion( "An icosapentaenoate that is the conjugate base of all-cis-5,8,11,14,17-icosapentaenoic acid, arising from deprotonation of the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H29O2") AnnotationAssertion( "InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-") AnnotationAssertion( "JAZBEHYOTPTENJ-JLNKQSITSA-M") AnnotationAssertion( "301.44310") AnnotationAssertion( "301.21730") AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9221337") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate") AnnotationAssertion(Annotation( "ChEBI") "all-cis-5,8,11,14,17-icosapentaenoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate") AnnotationAssertion(Annotation( "ChEBI") "(EPA; 20:5n3)") AnnotationAssertion(Annotation( "ChEBI") "all-cis-5,8,11,14,17-eicosapentaenoate") AnnotationAssertion(Annotation( "ChEBI") "cis-Delta(5,8,11,14,17)-eicosapentaenoate") AnnotationAssertion(Annotation( "ChEBI") "eicosapentaenoate") AnnotationAssertion(Annotation( "ChEBI") "icosapentaenoate") AnnotationAssertion( "CHEBI:58562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "all-cis-5,8,11,14,17-icosapentaenoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ajmalinium) AnnotationAssertion( "Conjugate acid of ajmaline.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H27N2O2") AnnotationAssertion( "InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1") AnnotationAssertion( "CJDRUOGAGYHKKD-HEFSZTOGSA-O") AnnotationAssertion( "327.44060") AnnotationAssertion( "327.20670") AnnotationAssertion( "[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)[NH+]1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ajmalan-4-ium-17alpha,21alpha-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "ajmaline") AnnotationAssertion( "CHEBI:58567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ajmalinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosine zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11NO3") AnnotationAssertion( "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1") AnnotationAssertion( "OUYCCCASQSFEME-MRVPVSSYSA-N") AnnotationAssertion( "181.18850") AnnotationAssertion( "181.07389") AnnotationAssertion( "[NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O") AnnotationAssertion( "MetaCyc:D-TYROSINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-ammonio-3-(4-hydroxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-tyrosine") AnnotationAssertion( "CHEBI:58570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavonol oxoanion) AnnotationAssertion( "The conjugate base of a flavonol compound.") AnnotationAssertion( "-1") AnnotationAssertion( "C15O3R9") AnnotationAssertion( "228.159") AnnotationAssertion( "227.98474") AnnotationAssertion( "C12=C(OC(C3=C(C(=C(C(=C3*)*)*)*)*)=C(C1=O)[O-])C(=C(C(=C2*)*)*)*") AnnotationAssertion( "MetaCyc:Flavonols") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a flavonol oxoanion") AnnotationAssertion(Annotation( "ChEBI") "flavonol oxoanions") AnnotationAssertion(Annotation( "ChEBI") "flavonolate") AnnotationAssertion( "CHEBI:58588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonol oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (felodipine) AnnotationAssertion( "The mixed (methyl, ethyl) diester of 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid. A calcium-channel blocker, it lowers blood pressure by reducing peripheral vascular resistance through a highly selective action on smooth muscle in arteriolar resistance vessels. It is used in the management of hypertension and angina pectoris.") AnnotationAssertion( "0") AnnotationAssertion( "C18H19Cl2NO4") AnnotationAssertion( "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3") AnnotationAssertion( "RZTAMFZIAATZDJ-UHFFFAOYSA-N") AnnotationAssertion( "384.25400") AnnotationAssertion( "383.06911") AnnotationAssertion( "CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC") AnnotationAssertion( "CHEBI:49383") AnnotationAssertion( "CHEBI:4996") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72509-76-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:72509-76-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72509-76-3") AnnotationAssertion( "DrugBank:DB01023") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1142") AnnotationAssertion( "KEGG:D00319") AnnotationAssertion( "LINCS:LSM-1447") AnnotationAssertion( "PDBeChem:225") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18457386") AnnotationAssertion( "Patent:EP7293") AnnotationAssertion( "Patent:US4264611") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4331472") AnnotationAssertion( "Wikipedia:Felodipine") AnnotationAssertion(Annotation( "PDBeChem") "FELODIPINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-ethyl methyl 4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "4-(2,3-dichlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid ethyl methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felodipina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felodipine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felodipinum") AnnotationAssertion( "CHEBI:585948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "felodipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (synephrinium) AnnotationAssertion( "Conjugate acid of synephrine.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H14NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1") AnnotationAssertion( "YRCWQPVGYLYSOX-UHFFFAOYSA-O") AnnotationAssertion( "168.21300") AnnotationAssertion( "168.10191") AnnotationAssertion( "C[NH2+]CC(O)c1ccc(O)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6721609") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-2-(4-hydroxyphenyl)-N-methylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "synephrine") AnnotationAssertion( "CHEBI:58606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "synephrinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ifosfamide) AnnotationAssertion( "The simplest member of the class of ifosfamides that is 1,3,2-oxazaphosphinan-2-amine 2-oxide substituted by 2-chloroethyl groups on both the nitrogen atoms respectively. It is a nitrogen mustard alkylating agent used in the treatment of advanced breast cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15Cl2N2O2P") AnnotationAssertion( "InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)") AnnotationAssertion( "HOMGKSMUEGBAAB-UHFFFAOYSA-N") AnnotationAssertion( "261.08600") AnnotationAssertion( "260.02482") AnnotationAssertion( "ClCCNP1(=O)OCCCN1CCCl") AnnotationAssertion( "CHEBI:219640") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:611835") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3778-73-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3778-73-2") AnnotationAssertion( "DrugBank:DB01181") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1421") AnnotationAssertion( "HMDB:HMDB0015312") AnnotationAssertion( "KEGG:C07047") AnnotationAssertion( "KEGG:D00343") AnnotationAssertion( "LINCS:LSM-5118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11550152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11669554") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5802893") AnnotationAssertion( "Wikipedia:Ifosfamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide") AnnotationAssertion(Annotation( "DrugBank") "Iphosphamide") AnnotationAssertion(Annotation( "DrugBank") "Isofosfamide") AnnotationAssertion(Annotation( "ChemIDplus") "Isophosphamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isophosphamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ifosfamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ifosfamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ifosfamidum") AnnotationAssertion(Annotation( "ChEBI") "isosfamide") AnnotationAssertion( "CHEBI:5864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ifosfamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidacloprid) AnnotationAssertion( "An imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10ClN5O2") AnnotationAssertion( "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)") AnnotationAssertion( "YWTYJOPNNQFBPC-UHFFFAOYSA-N") AnnotationAssertion( "255.66100") AnnotationAssertion( "255.05230") AnnotationAssertion( "[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5444268") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:105827-78-9") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138261-41-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138261-41-3") AnnotationAssertion( "KEGG:C11110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11502148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11673842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11699773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11872245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12146171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12720336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14690387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14747770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15154510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15212911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15246549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15922528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16156564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16160767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16406588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16453147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16539142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16690142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16845714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18069649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18188485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18190949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18348816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18924117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18973940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18977458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19916392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19962320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22022787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22083888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22119037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22224401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22228315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22370410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22375594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22375595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22395200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22398690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22420257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22447470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22461500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24515672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25155403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25314907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25342464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25467410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25492586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25557105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25597673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25607931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25612154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25618634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25666568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25755197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25799432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25826181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25837412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25840341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34634905") AnnotationAssertion( "Patent:EP192060") AnnotationAssertion( "Patent:US4742060") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:imidacloprid") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5444268") AnnotationAssertion( "Wikipedia:Imidacloprid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Imidacloprid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((6-chloro-3-pyridinyl)methyl)-N-nitro-2-imidazolidinimine") AnnotationAssertion(Annotation( "ChemIDplus") "1-((6-chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine") AnnotationAssertion(Annotation( "ChEBI") "IMD") AnnotationAssertion( "CHEBI:5870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidacloprid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-substituted L-cysteine zwitterion) AnnotationAssertion( "The zwitterionic form of an S-substituted L-cysteine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2SR") AnnotationAssertion( "120.151") AnnotationAssertion( "120.01192") AnnotationAssertion( "[NH3+][C@@H](CS[*])C([O-])=O") AnnotationAssertion( "CHEBI:74258") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:S-Substituted-L-Cysteines") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17012540") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S-substituted L-cysteine zwitterions") AnnotationAssertion(Annotation( "UniProt") "an S-substituted L-cysteine") AnnotationAssertion( "CHEBI:58717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-substituted L-cysteine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CDP-choline(1-)) AnnotationAssertion( "Conjugate base of CDP-choline(1+) arising from deprotonation of the diphosphate function.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H25N4O11P2") AnnotationAssertion( "InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1/t9-,11-,12-,13-/m1/s1") AnnotationAssertion( "RZZPDXZPRHQOCG-OJAKKHQRSA-M") AnnotationAssertion( "487.31600") AnnotationAssertion( "487.10006") AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4170622") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[({[2-(trimethylazaniumyl)ethoxy]phosphinato}oxy)phosphinato]cytidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "CDP-choline") AnnotationAssertion( "CHEBI:58779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CDP-choline(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (secondary aliphatic ammonium ion) AnnotationAssertion( "A secondary aliphatic amine protonated on nitrogen.") AnnotationAssertion( "+1") AnnotationAssertion( "CH4NR2") AnnotationAssertion( "30.04920") AnnotationAssertion( "30.03437") AnnotationAssertion( "[*]C[NH2+][*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a secondary aliphatic amine") AnnotationAssertion( "CHEBI:58855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secondary aliphatic ammonium ion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indapamide) AnnotationAssertion( "A sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClN3O3S") AnnotationAssertion( "InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)") AnnotationAssertion( "NDDAHWYSQHTHNT-UHFFFAOYSA-N") AnnotationAssertion( "365.83500") AnnotationAssertion( "365.06009") AnnotationAssertion( "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(c1)S(N)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26807-65-8") AnnotationAssertion( "DrugBank:DB00808") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1433") AnnotationAssertion( "KEGG:D00345") AnnotationAssertion( "LINCS:LSM-1936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22567944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22579001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22606892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22725706") AnnotationAssertion( "Patent:FR2003311") AnnotationAssertion( "Patent:US3565911") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1604026") AnnotationAssertion( "Wikipedia:Indapamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "Indapamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "indapamida") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "indapamidum") AnnotationAssertion( "CHEBI:5893") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indapamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic tetrapyrrole anion) AnnotationAssertion( "An organic anion arising from deprotonation of a cyclic tetrapyrrole compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic tetrapyrrole anions") AnnotationAssertion( "CHEBI:58941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic tetrapyrrole anion") SubClassOf( ) # Class: (dialkyl phosphate anion) AnnotationAssertion( "The conjugate base of a dialkyl phosphate compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dialkyl phosphate anions") AnnotationAssertion( "CHEBI:58944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dialkyl phosphate anion") SubClassOf( ) # Class: (organophosphate oxoanion) AnnotationAssertion( "An organic phosphoric acid derivative in which one or more oxygen atoms of the phosphate group(s) has been deprotonated.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphate oxoanions") AnnotationAssertion( "CHEBI:58945") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphate oxoanion") SubClassOf( ) SubClassOf( ) # Class: (acyl-CoA oxoanion) AnnotationAssertion( "Any acyl coenzyme A thioester in which one or more of the phosphate and/or diphosphate groups has been deprotonated.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA oxoanions") AnnotationAssertion( "CHEBI:58946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl-CoA oxoanion") SubClassOf( ) # Class: (short-chain fatty acid anion) AnnotationAssertion( "Any fatty acid anion obtained by removal of a proton from the carboxy group of a short-chain fatty acid (chain length of less than C6).") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a short-chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "short-chain fatty acid anions") AnnotationAssertion( "CHEBI:58951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "short-chain fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (saturated fatty acid anion) AnnotationAssertion( "Any fatty acid anion in which there is no C-C unsaturation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "saturated fatty acid anions") AnnotationAssertion( "CHEBI:58953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saturated fatty acid anion") SubClassOf( ) # Class: (straight-chain saturated fatty acid anion) AnnotationAssertion( "Any saturated fatty acid anion lacking a carbon side-chain.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "straight-chain saturated fatty acid anions") AnnotationAssertion( "CHEBI:58954") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "straight-chain saturated fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (branched-chain fatty acid anion) AnnotationAssertion( "Any fatty acid anion with a carbon side-chain or isopropyl termination.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "branched-chain fatty acid anions") AnnotationAssertion( "CHEBI:58955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (branched-chain saturated fatty acid anion) AnnotationAssertion( "Any saturated fatty acid anion with a carbon side-chain or isopropyl termination.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "branched-chain saturated fatty acid anions") AnnotationAssertion( "CHEBI:58956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain saturated fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organosulfate oxoanion) AnnotationAssertion( "An organic anion of general formula RS(=O)2O(-) where R is an organyl group.") AnnotationAssertion( "-1") AnnotationAssertion( "O4SR") AnnotationAssertion( "96.06300") AnnotationAssertion( "95.95173") AnnotationAssertion( "[O-]S(=O)(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfate oxoanions") AnnotationAssertion( "CHEBI:58958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfate oxoanion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piperidinium) AnnotationAssertion( "The conjugate acid of piperidine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C5H12N") AnnotationAssertion( "InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1") AnnotationAssertion( "NQRYJNQNLNOLGT-UHFFFAOYSA-O") AnnotationAssertion( "86.156") AnnotationAssertion( "86.09643") AnnotationAssertion( "C1CCCC[NH2+]1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:239816") AnnotationAssertion( "MetaCyc:PIPERIDINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexahydropyridinium") AnnotationAssertion(Annotation( "UniProt") "piperidine") AnnotationAssertion(Annotation( "ChEBI") "piperidinium cation") AnnotationAssertion(Annotation( "ChEBI") "piperidinium(1+)") AnnotationAssertion( "CHEBI:589779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperidinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piroctone olamine) AnnotationAssertion( "An organoammonium salt that is the ethanolamine salt of piroctone.") AnnotationAssertion( "0") AnnotationAssertion( "C14H23NO2.C2H7NO") AnnotationAssertion( "C16H30N2O3") AnnotationAssertion( "InChI=1S/C14H22NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11H,7,9H2,1-5H3;4H,1-3H2/q-1;/p+1") AnnotationAssertion( "GHPFVSRTGHIHCD-UHFFFAOYSA-O") AnnotationAssertion( "298.42100") AnnotationAssertion( "298.22564") AnnotationAssertion( "[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7503297") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68890-66-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68890-66-4") AnnotationAssertion( "KEGG:D05505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7503297") AnnotationAssertion( "Wikipedia:Piroctone_olamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxyethanaminium 4-methyl-2-oxo-6-(2,4,4-trimethylpentyl)pyridin-1(2H)-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt") AnnotationAssertion(Annotation( "ChemIDplus") "Piroctone ethanolamine salt") AnnotationAssertion( "CHEBI:59008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piroctone olamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (piroctone) AnnotationAssertion( "A cyclic hydroxamic acid that consists of 1-hydroxypyridin-2-one bearing methyl and 2,4,4-trimethylpentyl substtituents at positions 4 and 6 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C14H23NO2") AnnotationAssertion( "InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3") AnnotationAssertion( "OIQJEQLSYJSNDS-UHFFFAOYSA-N") AnnotationAssertion( "237.33790") AnnotationAssertion( "237.17288") AnnotationAssertion( "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1531677") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50650-76-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:50650-76-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3479") AnnotationAssertion( "KEGG:D05504") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1531677") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2(1H)-pyridone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "piroctona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "piroctone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "piroctone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "piroctonum") AnnotationAssertion( "CHEBI:59009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piroctone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antiseborrheic) AnnotationAssertion( "A drug or agent applied to the skin to control seborrhea or seborrheic dermatitis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiseborrheic agent") AnnotationAssertion(Annotation( "ChEBI") "antiseborrheic agents") AnnotationAssertion(Annotation( "ChEBI") "antiseborrheic drug") AnnotationAssertion(Annotation( "ChEBI") "antiseborrheics") AnnotationAssertion( "CHEBI:59010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiseborrheic") SubClassOf( ) # Class: (metamizole sodium) AnnotationAssertion( "An organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16N3NaO4S") AnnotationAssertion( "InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1") AnnotationAssertion( "DJGAAPFSPWAYTJ-UHFFFAOYSA-M") AnnotationAssertion( "333.33900") AnnotationAssertion( "333.07592") AnnotationAssertion( "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-89-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:68-89-3") AnnotationAssertion( "DrugBank:DB04817") AnnotationAssertion( "KEGG:D08190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15012736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15137974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15595715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15851637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16752674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17435797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21446784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25776531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25789542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3044874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3643594") AnnotationAssertion( "Wikipedia:Metamizole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Algocalmin") AnnotationAssertion(Annotation( "ChemIDplus") "Analgin") AnnotationAssertion(Annotation( "ChEBI") "Analgin (sodium salt)") AnnotationAssertion(Annotation( "DrugBank") "Dipyrone") AnnotationAssertion(Annotation( "ChemIDplus") "Methampyrone") AnnotationAssertion(Annotation( "ChemIDplus") "Methylmelubrin") AnnotationAssertion(Annotation( "ChEBI") "Mexican aspirin") AnnotationAssertion(Annotation( "ChemIDplus") "Neomelurbrin") AnnotationAssertion(Annotation( "ChemIDplus") "Noraminophenazone methanesulfonate sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Noraminophenazone sodium mesylate") AnnotationAssertion(Annotation( "ChemIDplus") "Novalgin") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium (antipyrinylmethylamino)methanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium methylaminoantipyrine methanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium noramidopyrine methanesulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "Sulpyrine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Vetalgin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aminopyrine sodium sulfonate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dipyrone [anhydrous]") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "meamizol sodico") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metamizole sodique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metamizole sodium") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metamizolum natricum") AnnotationAssertion( "CHEBI:59033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metamizole sodium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cromoglycate(2-)) AnnotationAssertion( "The dicarboxylate anion of cromoglycic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C23H14O11") AnnotationAssertion( "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2") AnnotationAssertion( "IMZMKUWMOSJXDT-UHFFFAOYSA-L") AnnotationAssertion( "466.35070") AnnotationAssertion( "466.05471") AnnotationAssertion( "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3659374") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-1-benzopyran-2-carboxylate)") AnnotationAssertion(Annotation( "ChEBI") "cromoglycate") AnnotationAssertion( "CHEBI:59039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cromoglycate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lymecycline) AnnotationAssertion( "A tetracycline-based broad-spectrum antibiotic. It is approximately 5000 times more soluble than tetracycline base and is unique amongst tetracyclines in that it is absorbed by the \"active transport\" process across the intestinal wall.") AnnotationAssertion( "0") AnnotationAssertion( "C29H38N4O10") AnnotationAssertion( "InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1") AnnotationAssertion( "AHEVKYYGXVEWNO-UEPZRUIBSA-N") AnnotationAssertion( "602.63280") AnnotationAssertion( "602.25879") AnnotationAssertion( "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:992-21-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:992-21-2") AnnotationAssertion( "DrugBank:DB00256") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1619") AnnotationAssertion( "KEGG:D06884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24985054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25672310") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15428429") AnnotationAssertion( "Wikipedia:Lymecycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(6)-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]carbonyl}amino)methyl]-L-lysine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "N-Lysinomethyltetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine") AnnotationAssertion(Annotation( "ChemIDplus") "Tetracycline-L-methylene lysine") AnnotationAssertion(Annotation( "ChemIDplus") "Tetracycline-L-methylenelysine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "limeciclina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lymecycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lymecyclinum") AnnotationAssertion( "CHEBI:59040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lymecycline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polymyxin) AnnotationAssertion( "Polymyxins are antibiotics with a general structure consisting of a cyclic peptide with a long hydrophobic tail. They disrupt the structure of the bacterial cell membrane by interacting with its phospholipids. Polymyxins are produced by the Gram-positive bacterium Bacillus polymyxa and are selectively toxic for Gram-negative bacteria.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polymixin") AnnotationAssertion(Annotation( "ChEBI") "polymycin") AnnotationAssertion(Annotation( "ChEBI") "polymyxins") AnnotationAssertion( "CHEBI:59062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polymyxin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistin A) AnnotationAssertion( "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus.") AnnotationAssertion( "0") AnnotationAssertion( "C53H100N16O13") AnnotationAssertion( "InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1") AnnotationAssertion( "XDJYMJULXQKGMM-RVYUQJQSSA-N") AnnotationAssertion( "1169.46050") AnnotationAssertion( "1168.76558") AnnotationAssertion( "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8609559") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7722-44-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13058849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25249467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25609230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25832483") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8609559") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}") AnnotationAssertion(Annotation( "ChemIDplus") "Colistin A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Colistin IV") AnnotationAssertion(Annotation( "ChemIDplus") "Polymixin E1") AnnotationAssertion(Annotation( "ChemIDplus") "Polymyxin E1") AnnotationAssertion( "CHEBI:59064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistin A") SubClassOf( ) SubClassOf( ) # Class: (3,3,5-trimethylcyclohexanol) AnnotationAssertion( "A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88).") AnnotationAssertion( "0") AnnotationAssertion( "C9H18O") AnnotationAssertion( "InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3") AnnotationAssertion( "BRRVXFOKWJKTGG-UHFFFAOYSA-N") AnnotationAssertion( "142.23860") AnnotationAssertion( "142.13577") AnnotationAssertion( "CC1CC(O)CC(C)(C)C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2203314") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:116-02-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:116-02-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3768035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6681959") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2203314") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3,5-trimethylcyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,3,5-trimethyl-1-cyclohexanol") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroisophorol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "homomenthol") AnnotationAssertion( "CHEBI:59065") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,3,5-trimethylcyclohexanol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxolinate) AnnotationAssertion( "Conjugate base of oxolinic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H10NO5") AnnotationAssertion( "InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1") AnnotationAssertion( "KYGZCKSPAKDVKC-UHFFFAOYSA-M") AnnotationAssertion( "260.22220") AnnotationAssertion( "260.05645") AnnotationAssertion( "CCn1cc(C([O-])=O)c(=O)c2cc3OCOc3cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3563086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:776048") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-8-oxo-5,8-dihydro-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "5-ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylate") AnnotationAssertion( "CHEBI:59066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxolinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.24.* (metalloendopeptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of a metalloendopeptidase (EC 3.4.24.*).") AnnotationAssertion( "CHEBI:76786") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.* (metalloendopeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of metalloendopeptidases") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of metalloendopeptidases (EC 3.4.24.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of metalloendopeptidases") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of metalloendopeptidases (EC 3.4.24.*)") AnnotationAssertion(Annotation( "ChEBI") "metalloendopeptidase (EC 3.4.24.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "metalloendopeptidase (EC 3.4.24.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "metalloendopeptidase inhibitors") AnnotationAssertion( "CHEBI:59107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.24.* (metalloendopeptidase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (clopenthixol) AnnotationAssertion( "A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25ClN2OS") AnnotationAssertion( "InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2") AnnotationAssertion( "WFPIAZLQTJBIFN-UHFFFAOYSA-N") AnnotationAssertion( "400.96500") AnnotationAssertion( "400.13761") AnnotationAssertion( "[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:899403") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:982-24-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:982-24-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4397") AnnotationAssertion( "KEGG:D02613") AnnotationAssertion( "LINCS:LSM-2631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion( "Patent:BE585338") AnnotationAssertion( "Patent:US3116291") AnnotationAssertion( "Wikipedia:Clopenthixol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-{4-[3-(2-chloro-10H-dibenzo[b,e]thiopyran-10-ylidene)propyl]piperazin-1-yl}ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorpenthixol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clopenthixolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clopentixol") AnnotationAssertion( "CHEBI:59115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clopenthixol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (perazine) AnnotationAssertion( "A phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25N3S") AnnotationAssertion( "InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3") AnnotationAssertion( "WEYVCQFUGFRXOM-UHFFFAOYSA-N") AnnotationAssertion( "339.49800") AnnotationAssertion( "339.17692") AnnotationAssertion( "CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:39009") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-97-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-97-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-97-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2100") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:298041") AnnotationAssertion( "KEGG:C16903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19904008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23479940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24425538") AnnotationAssertion( "Patent:GB780193") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:39009") AnnotationAssertion( "Wikipedia:Perazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-Methyl-piperazinyl-N'-propyl-phenothiazin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-Methyl-piperazinylpropyl-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Pernazine") AnnotationAssertion( "CHEBI:59118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiopropazate) AnnotationAssertion( "A phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28ClN3O2S") AnnotationAssertion( "InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3") AnnotationAssertion( "AIUHRQHVWSUTGJ-UHFFFAOYSA-N") AnnotationAssertion( "446.00500") AnnotationAssertion( "445.15908") AnnotationAssertion( "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:770207") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84-06-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84-06-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2634") AnnotationAssertion( "KEGG:D09216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:381595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4146097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4253070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4938244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5418660") AnnotationAssertion( "Patent:US2766235") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:770207") AnnotationAssertion( "Wikipedia:Thiopropazate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-(1-(2-Acetoxyethyl)-4-piperazinyl)propyl)-2-chlorophenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate") AnnotationAssertion(Annotation( "ChemIDplus") "N-(beta-Acetoxyethyl)-N'-(gamma-(2'-chloro-10'-phenothiazinyl)propyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "Thiopropazat") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "thiopropazate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiopropazatum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiopropazato") AnnotationAssertion( "CHEBI:59119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiopropazate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thioproperazine) AnnotationAssertion( "A phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30N4O2S2") AnnotationAssertion( "InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3") AnnotationAssertion( "VZYCZNZBPPHOFY-UHFFFAOYSA-N") AnnotationAssertion( "446.62900") AnnotationAssertion( "446.18102") AnnotationAssertion( "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:633101") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:316-81-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:316-81-4") AnnotationAssertion( "DrugBank:DB01622") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2635") AnnotationAssertion( "HMDB:HMDB0015559") AnnotationAssertion( "KEGG:D08585") AnnotationAssertion( "LINCS:LSM-2170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14137303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14190465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14201648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6120723") AnnotationAssertion( "Patent:GB814512") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:633101") AnnotationAssertion( "Wikipedia:Thioproperazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine-2-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide") AnnotationAssertion(Annotation( "DrugBank") "Thioperazine") AnnotationAssertion(Annotation( "DrugBank") "Thioproperazin") AnnotationAssertion(Annotation( "ChemIDplus") "Tioproperazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "thioproperazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "thioproperazinum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tioproferazina") AnnotationAssertion( "CHEBI:59120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioproperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiosalicylic acid) AnnotationAssertion( "A sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O2S") AnnotationAssertion( "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)") AnnotationAssertion( "NBOMNTLFRHMDEZ-UHFFFAOYSA-N") AnnotationAssertion( "154.18600") AnnotationAssertion( "154.00885") AnnotationAssertion( "OC(=O)c1ccccc1S") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:508507") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-93-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:147-93-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:147-93-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4856") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3838") AnnotationAssertion( "KEGG:D08586") AnnotationAssertion( "PDBeChem:JKE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23934301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24369647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24728505") AnnotationAssertion( "Patent:DE189200") AnnotationAssertion( "Patent:DE205450") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:508507") AnnotationAssertion( "Wikipedia:Thiosalicylic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylbenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Carboxythiophenol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Mercaptobenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfanylbenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-Thiosalicylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Thiophenol-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "o-Benzoic acid thiol") AnnotationAssertion(Annotation( "ChemIDplus") "o-Carboxythiophenol") AnnotationAssertion(Annotation( "ChemIDplus") "o-Mercaptobenzoesaeure") AnnotationAssertion(Annotation( "ChemIDplus") "o-Mercaptobenzoic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Sulfhydrylbenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "o-Thiosalicylic acid") AnnotationAssertion( "CHEBI:59124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosalicylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosinopril(1-)) AnnotationAssertion( "The anion formed by deprotonating fosinopril at the carboxyl proton.") AnnotationAssertion( "-1") AnnotationAssertion( "C30H45NO7P") AnnotationAssertion( "InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30?,39?/m1/s1") AnnotationAssertion( "BIDNLKIUORFRQP-FKDWWROVSA-M") AnnotationAssertion( "562.65460") AnnotationAssertion( "562.29391") AnnotationAssertion( "[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6835932") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4S)-4-cyclohexyl-1-({[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)-L-prolinate") AnnotationAssertion( "CHEBI:59125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosinopril(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfanylbenzoic acid) AnnotationAssertion( "A benzoic acid carrying at least one sulfanyl substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mercaptobenzoic acid") AnnotationAssertion(Annotation( "ChEBI") "mercaptobenzoic acids") AnnotationAssertion(Annotation( "ChEBI") "sulfanylbenzoic acids") AnnotationAssertion( "CHEBI:59126") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfanylbenzoic acid") SubClassOf( ) SubClassOf( ) # Class: (thiosalicylate(1-)) AnnotationAssertion( "Conjugate base of thiosalicylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O2S") AnnotationAssertion( "InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1") AnnotationAssertion( "NBOMNTLFRHMDEZ-UHFFFAOYSA-M") AnnotationAssertion( "153.17800") AnnotationAssertion( "153.00157") AnnotationAssertion( "[O-]C(=O)c1ccccc1S") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4933280") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:83032") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4933280") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-sulfanylbenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-mercaptobenzoate") AnnotationAssertion(Annotation( "ChEBI") "thiosalicylate") AnnotationAssertion(Annotation( "ChEBI") "thiosalicylic acid anion") AnnotationAssertion( "CHEBI:59127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosalicylate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-chlorosalicylate) AnnotationAssertion( "Conjugate base of 5-chlorosalicylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H4ClO3") AnnotationAssertion( "InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1") AnnotationAssertion( "NKBASRXWGAGQDP-UHFFFAOYSA-M") AnnotationAssertion( "171.55800") AnnotationAssertion( "170.98545") AnnotationAssertion( "Oc1ccc(Cl)cc1C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3608526") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:482088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14617643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:533271") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3608526") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-chlorosalicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((8xi)-cinchonan) AnnotationAssertion( "Cinchonan or its (8S)-epimer.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17?/m0/s1") AnnotationAssertion( "UFJOYVQIDSNLHC-GIIGEWEBSA-N") AnnotationAssertion( "278.39140") AnnotationAssertion( "278.17830") AnnotationAssertion( "C=C[C@H]1C[N@@]2CC[C@H]1CC2Cc1ccnc2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8xi)-cinchonan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(8xi)-cinchonan") SubClassOf( ) # Class: ((8S)-cinchonan) AnnotationAssertion( "The (8S)-epimer of cinchonan.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15-,17-/m0/s1") AnnotationAssertion( "UFJOYVQIDSNLHC-ZOBUZTSGSA-N") AnnotationAssertion( "278.39140") AnnotationAssertion( "278.17830") AnnotationAssertion( "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)Cc1ccnc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88419") AnnotationAssertion(Annotation( "ChEBI") "(8S)-cinchonan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8alpha)-cinchonan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-((1S,2S,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-ylmethyl)quinoline") AnnotationAssertion( "CHEBI:59138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(8S)-cinchonan") SubClassOf( ) # Class: (biomarker) AnnotationAssertion( "A substance used as an indicator of a biological state.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biological marker") AnnotationAssertion( "CHEBI:59163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biomarker") SubClassOf( ) # Class: (balsalazide(2-)) AnnotationAssertion( "The dianion of balsalazide.") AnnotationAssertion( "-2") AnnotationAssertion( "C17H13N3O6") AnnotationAssertion( "InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+") AnnotationAssertion( "IPOKCKJONYRRHP-FMQUCBEESA-L") AnnotationAssertion( "355.30160") AnnotationAssertion( "355.08153") AnnotationAssertion( "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8233491") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "balsalazide dianion") AnnotationAssertion( "CHEBI:59165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "balsalazide(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonaethylene glycol monomethyl ether) AnnotationAssertion( "Nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy.") AnnotationAssertion( "0") AnnotationAssertion( "C19H40O10") AnnotationAssertion( "InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3") AnnotationAssertion( "VVHAVLIDQNWEKF-UHFFFAOYSA-N") AnnotationAssertion( "428.51490") AnnotationAssertion( "428.26215") AnnotationAssertion( "COCCOCCOCCOCCOCCOCCOCCOCCOCCO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1805477") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-methyl-nonaethyleneglycol") AnnotationAssertion( "CHEBI:59168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonaethylene glycol monomethyl ether") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bivalirudin) AnnotationAssertion( "A synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant.") AnnotationAssertion( "0") AnnotationAssertion( "C98H138N24O33") AnnotationAssertion( "InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1") AnnotationAssertion( "OIRCOABEOLEUMC-GEJPAHFPSA-N") AnnotationAssertion( "2180.28530") AnnotationAssertion( "2178.98581") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:12004535") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128270-60-0") AnnotationAssertion( "DrugBank:DB00006") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28844201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29086730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29276283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29342377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29345439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29345440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29345441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29345444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29350380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29377655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29461391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29477790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29544607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29563377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29600024") AnnotationAssertion( "Patent:WO9102750") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bivalirudin") AnnotationAssertion(Annotation( "ChEBI") "bivalirudina") AnnotationAssertion(Annotation( "ChEBI") "bivalirudine") AnnotationAssertion(Annotation( "ChEBI") "bivalirudinum") AnnotationAssertion( "CHEBI:59173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bivalirudin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hapten) AnnotationAssertion( "Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17875790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17986299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19101624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:291959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3782019") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "haptens") AnnotationAssertion( "CHEBI:59174") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hapten") SubClassOf( ) # Class: (bromfenac(1-)) AnnotationAssertion( "The anion formed by deprotonating bromfenac at the carboxyl proton.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H11BrNO3") AnnotationAssertion( "InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1") AnnotationAssertion( "ZBPLOVFIXSTCRZ-UHFFFAOYSA-M") AnnotationAssertion( "333.15700") AnnotationAssertion( "331.99278") AnnotationAssertion( "Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5977197") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2-amino-3-(4-bromobenzoyl)phenyl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-amino-3-(4-bromobenzoyl)benzeneacetate") AnnotationAssertion( "CHEBI:59175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromfenac(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bromazine) AnnotationAssertion( "A tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20BrNO") AnnotationAssertion( "InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3") AnnotationAssertion( "NUNIWXHYABYXKF-UHFFFAOYSA-N") AnnotationAssertion( "334.25100") AnnotationAssertion( "333.07283") AnnotationAssertion( "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2057153") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118-23-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:118-23-0") AnnotationAssertion( "DrugBank:DB01237") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:404") AnnotationAssertion( "HMDB:HMDB0015367") AnnotationAssertion( "Patent:US2527963") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2057153") AnnotationAssertion( "Wikipedia:Bromazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(p-bromobenzhydryloxy)ethyldimethylamine") AnnotationAssertion(Annotation( "ChEBI") "beta-dimethylaminoethyl p-bromobenzhydryl ether") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromazina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bromazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromazinum") AnnotationAssertion(Annotation( "ChemIDplus") "bromodiphenhydramine") AnnotationAssertion( "CHEBI:59177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bromazine hydrochloride) AnnotationAssertion( "The hydrochloride salt of bromazine. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21BrClNO") AnnotationAssertion( "InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H") AnnotationAssertion( "ZQDJSWUEGOYDGT-UHFFFAOYSA-N") AnnotationAssertion( "370.71200") AnnotationAssertion( "369.04951") AnnotationAssertion( "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3754363") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1808-12-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1808-12-4") AnnotationAssertion( "DrugBank:DB01237") AnnotationAssertion( "KEGG:D03166") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride") AnnotationAssertion(Annotation( "IUPAC") "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)") AnnotationAssertion(Annotation( "IUPAC") "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanaminium chloride") AnnotationAssertion(Annotation( "ChEBI") "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride") AnnotationAssertion(Annotation( "ChEBI") "bromazine HCl") AnnotationAssertion(Annotation( "ChemIDplus") "bromodiphenhydramine HCl") AnnotationAssertion(Annotation( "ChemIDplus") "bromodiphenhydramine hydrochloride") AnnotationAssertion( "CHEBI:59178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromazine hydrochloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2xi)-D-gluco-heptonate) AnnotationAssertion( "The monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H13O8") AnnotationAssertion( "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/p-1/t2-,3-,4+,5-,6?/m1/s1") AnnotationAssertion( "KWMLJOLKUYYJFJ-GASJEMHNSA-M") AnnotationAssertion( "225.17330") AnnotationAssertion( "225.06159") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2xi)-D-gluco-heptonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-gulo-heptonate") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-gulo-heptonate(1-)") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-ido-heptonate") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-ido-heptonate(1-)") AnnotationAssertion(Annotation( "IUPAC") "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate") AnnotationAssertion( "CHEBI:59200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2xi)-D-gluco-heptonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2xi)-D-gluco-heptonic acid) AnnotationAssertion( "An unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14O8") AnnotationAssertion( "InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1") AnnotationAssertion( "KWMLJOLKUYYJFJ-GASJEMHNSA-N") AnnotationAssertion( "226.18130") AnnotationAssertion( "226.06887") AnnotationAssertion( "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2xi)-D-gluco-heptonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-gulo-heptonic acid") AnnotationAssertion(Annotation( "ChEBI") "(2xi)-D-glycero-D-ido-heptonic acid") AnnotationAssertion( "CHEBI:59201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2xi)-D-gluco-heptonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (straight-chain fatty acid) AnnotationAssertion( "Any fatty acid whose skeletal carbon atoms form an unbranched open chain.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "straight-chain fatty acids") AnnotationAssertion( "CHEBI:59202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "straight-chain fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (straight-chain fatty acid anion) AnnotationAssertion( "A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "straight-chain FA anion") AnnotationAssertion(Annotation( "ChEBI") "straight-chain FA anions") AnnotationAssertion(Annotation( "ChEBI") "straight-chain fatty acid anions") AnnotationAssertion( "CHEBI:59203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "straight-chain fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboprost(1-)) AnnotationAssertion( "The anion formed by deprotonating carboprost at the carboxyl proton.") AnnotationAssertion( "-1") AnnotationAssertion( "C21H35O5") AnnotationAssertion( "InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19+,21+/m1/s1") AnnotationAssertion( "DLJKPYFALUEJCK-WJDSMEDOSA-M") AnnotationAssertion( "367.49960") AnnotationAssertion( "367.24900") AnnotationAssertion( "CCCCC[C@](C)(O)\\C=C\\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(15S)-15-methyl-PGF2alpha anion") AnnotationAssertion(Annotation( "ChEBI") "(15S)-15-methyl-PGF2alpha(1-)") AnnotationAssertion(Annotation( "ChEBI") "(15S)-15-methylprostaglandin F2alpha anion") AnnotationAssertion(Annotation( "ChEBI") "(15S)-15-methylprostaglandin F2alpha(1-)") AnnotationAssertion(Annotation( "ChEBI") "15(S)-15-methyl-PGF2alpha anion") AnnotationAssertion(Annotation( "ChEBI") "15(S)-15-methyl-PGF2alpha(1-)") AnnotationAssertion(Annotation( "ChEBI") "15(S)-15-methylprostaglandin F2alpha anion") AnnotationAssertion(Annotation( "ChEBI") "15(S)-15-methylprostaglandin F2alpha(1-)") AnnotationAssertion( "CHEBI:59205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboprost(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cephapirin(1-)) AnnotationAssertion( "The anion of cephapirin obtained by removal of a proton form the carboxylic acid group.") AnnotationAssertion( "-1") AnnotationAssertion( "C17H16N3O6S2") AnnotationAssertion( "InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1") AnnotationAssertion( "UQLLWWBDSUHNEB-CZUORRHYSA-M") AnnotationAssertion( "422.45500") AnnotationAssertion( "422.04860") AnnotationAssertion( "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4894074") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-{[(pyridin-4-ylsulfanyl)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6R,7R)-3-(hydroxymethyl)-8-oxo-7-(2-(4-pyridylthio)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate acetate") AnnotationAssertion(Annotation( "ChEBI") "7-(pyrid-4-ylthioacetamido)cephalosporanate") AnnotationAssertion(Annotation( "ChEBI") "cephapirin anion") AnnotationAssertion( "CHEBI:59217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephapirin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceruletide) AnnotationAssertion( "A decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction.") AnnotationAssertion( "0") AnnotationAssertion( "C58H73N13O21S2") AnnotationAssertion( "InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1") AnnotationAssertion( "YRALAIOMGQZKOW-HYAOXDFASA-N") AnnotationAssertion( "1352.40500") AnnotationAssertion( "1351.44854") AnnotationAssertion( "[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5422487") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17650-98-5") AnnotationAssertion( "DrugBank:DB00403") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:579") AnnotationAssertion( "KEGG:D03442") AnnotationAssertion( "Wikipedia:Ceruletide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "caerulein") AnnotationAssertion(Annotation( "ChEBI") "cerulein") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceruletida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceruletide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ceruletidum") AnnotationAssertion( "CHEBI:59219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceruletide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ingenol) AnnotationAssertion( "A tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer).") AnnotationAssertion( "0") AnnotationAssertion( "C20H28O5") AnnotationAssertion( "InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1") AnnotationAssertion( "VEBVPUXQAPLADL-POYOOMFHSA-N") AnnotationAssertion( "348.43330") AnnotationAssertion( "348.19367") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(CO)=C[C@H](C4=O)[C@]1([H])C2(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30220-46-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:30220-46-3") AnnotationAssertion( "KEGG:C09112") AnnotationAssertion( "KNApSAcK:C00003439") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2017351") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1aR,2S,5R,5aR,6S,8aS,9R,10aR)-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ingenol") SubClassOf( ) SubClassOf( ) # Class: (ceruletide diethylamine) AnnotationAssertion( "The diethylamine salt of ceruletide.") AnnotationAssertion( "0") AnnotationAssertion( "C62H84N14O21S2") AnnotationAssertion( "InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1") AnnotationAssertion( "FHDKSYKZXIFRKJ-CBCFNHQSSA-N") AnnotationAssertion( "1425.54200") AnnotationAssertion( "1424.53769") AnnotationAssertion( "CCNCC.[H][C@](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71247-25-1") AnnotationAssertion( "KEGG:D03443") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide--N-ethylethanamine (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "caerulein diethylamine") AnnotationAssertion( "CHEBI:59223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceruletide diethylamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cetrorelix) AnnotationAssertion( "A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast.") AnnotationAssertion( "0") AnnotationAssertion( "C70H92ClN17O14") AnnotationAssertion( "InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1") AnnotationAssertion( "SBNPWPIBESPSIF-MHWMIDJBSA-N") AnnotationAssertion( "1431.03800") AnnotationAssertion( "1429.66982") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5860649") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120287-85-6") AnnotationAssertion( "DrugBank:DB00050") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:583") AnnotationAssertion( "KEGG:D07665") AnnotationAssertion( "Patent:EP299402") AnnotationAssertion( "Patent:US4800191") AnnotationAssertion( "Wikipedia:Cetrorelix") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cetrorelix") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cetrorelixum") AnnotationAssertion( "CHEBI:59224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cetrorelix") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (GnRH antagonist) AnnotationAssertion( "A chemical substance which inhibits the function of gonadotrophin-releasing hormone (GnRH).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GnRH antagonists") AnnotationAssertion(Annotation( "ChEBI") "gonadotrophin-releasing hormone antagonist") AnnotationAssertion(Annotation( "ChEBI") "gonadotrophin-releasing hormone antagonists") AnnotationAssertion( "CHEBI:59229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GnRH antagonist") SubClassOf( ) # Class: (acetate salt) AnnotationAssertion( "Any salt prepared using acetic acid as the acid component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acetate salts") AnnotationAssertion( "CHEBI:59230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetate salt") SubClassOf( ) # Class: (cyclic fatty acid) AnnotationAssertion( "Any fatty acid containing anywhere in its structure a ring of atoms.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17113094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9300789") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acides gras cycliques") AnnotationAssertion(Annotation( "ChEBI") "acidos grasos ciclicos") AnnotationAssertion(Annotation( "ChEBI") "cyclic fatty acids") AnnotationAssertion(Annotation( "ChEBI") "zyklische Fettsaeuren") AnnotationAssertion( "CHEBI:59238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic fatty acid") SubClassOf( ) # Class: (EC 3.4.21.* (serine endopeptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that inhibits the activity of a serine endopeptidase (EC 3.4.21.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.* (serine endopeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of serine endopeptidase (EC 3.4.21.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of serine endopeptidase (EC 3.4.21.*)s") AnnotationAssertion(Annotation( "ChEBI") "serine endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine endopeptidase inhibitors") AnnotationAssertion( "CHEBI:5924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.21.* (serine endopeptidase) inhibitor") SubClassOf( ) # Class: ((R)-betaxolol) AnnotationAssertion( "The (R)-enantiomer of betaxolol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H29NO3") AnnotationAssertion( "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1") AnnotationAssertion( "NWIUTZDMDHAVTP-QGZVFWFLSA-N") AnnotationAssertion( "307.42780") AnnotationAssertion( "307.21474") AnnotationAssertion( "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6064195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1865331") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6064195") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol") AnnotationAssertion( "CHEBI:59251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-betaxolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-betaxolol) AnnotationAssertion( "The (S)-enantiomer of betaxolol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H29NO3") AnnotationAssertion( "InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1") AnnotationAssertion( "NWIUTZDMDHAVTP-KRWDZBQOSA-N") AnnotationAssertion( "307.42780") AnnotationAssertion( "307.21474") AnnotationAssertion( "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6064196") AnnotationAssertion( "DrugBank:DB00195") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1865331") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6064196") AnnotationAssertion( "Wikipedia:Levobetaxolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-betaxolol") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-betaxolol") AnnotationAssertion(Annotation( "ChEBI") "(S)-1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levobetaxolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levobetaxololum") AnnotationAssertion( "CHEBI:59254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-betaxolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino pentasaccharide) AnnotationAssertion( "A pentasaccharide derivative having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino pentasaccharides") AnnotationAssertion( "CHEBI:59268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino pentasaccharide") SubClassOf( ) SubClassOf( ) # Class: (dexbrompheniramine) AnnotationAssertion( "The (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19BrN2") AnnotationAssertion( "InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1") AnnotationAssertion( "ZDIGNSYAACHWNL-HNNXBMFYSA-N") AnnotationAssertion( "319.23900") AnnotationAssertion( "318.07316") AnnotationAssertion( "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9398916") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:132-21-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:132-21-8") AnnotationAssertion( "DrugBank:DB00405") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:830") AnnotationAssertion( "LINCS:LSM-5386") AnnotationAssertion( "Patent:US3061517") AnnotationAssertion( "Wikipedia:Dexbrompheniramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-brompheniraminum") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-brompheniramine") AnnotationAssertion(Annotation( "ChEBI") "(S)-brompheniramine") AnnotationAssertion(Annotation( "ChemIDplus") "d-brompheniramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexbromfeniramina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexbrompheniramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dexbrompheniraminum") AnnotationAssertion( "CHEBI:59269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexbrompheniramine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kappa-opioid receptor agonist) AnnotationAssertion( "A compound that exhibits agonist activity at the kappa-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid agonist") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid receptor agonists") AnnotationAssertion( "CHEBI:59282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kappa-opioid receptor agonist") SubClassOf( ) SubClassOf( ) # Class: (delta-opioid receptor antagonist) AnnotationAssertion( "Any compound that exhibits antagonist activity at the delta-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "delta-opioid antagonist") AnnotationAssertion(Annotation( "ChEBI") "delta-opioid antagonists") AnnotationAssertion( "CHEBI:59283") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-opioid receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (EC 1.14.13.132 (squalene monooxygenase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of squalene monooxygenase (EC 1.14.13.132).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.132 (squalene monooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene 2,3-oxidocyclase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene 2,3-oxidocyclase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene epoxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene epoxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene monooxygenase (EC 1.14.13.132) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene monooxygenase (EC 1.14.13.132) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene oxydocyclase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene oxydocyclase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene-2,3-epoxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene-2,3-epoxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "squalene-2,3-epoxide cyclase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "squalene-2,3-epoxide cyclase inhibitors") AnnotationAssertion( "CHEBI:59285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.132 (squalene monooxygenase) inhibitor") SubClassOf( ) # Class: (EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor) AnnotationAssertion( "An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of aromatic-L-amino-acid decarboxylase (EC 4.1.1.28).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptophan decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5-hydroxytryptophan decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DOPA decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DOPA decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.28 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.28 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-DOPA decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-DOPA decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aromatic amino acid decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aromatic amino acid decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aromatic-L-amino-acid decarboxylase (EC 4.1.1.28) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aromatic-L-amino-acid decarboxylase (EC 4.1.1.28) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aromatic-L-amino-acid decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aromatic-L-amino-acid decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydroxytryptophan decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydroxytryptophan decarboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tryptophan decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tryptophan decarboxylase inhibitors") AnnotationAssertion( "CHEBI:59321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor") SubClassOf( ) # Class: (prostaglandin carboxylic acid anion) AnnotationAssertion( "A prostanoid anion obtained by deprotonation of the carboxy group of any prostaglandin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin carboxylic acid anions") AnnotationAssertion( "CHEBI:59326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin carboxylic acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefditoren) AnnotationAssertion( "A broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18N6O5S3") AnnotationAssertion( "InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1") AnnotationAssertion( "KMIPKYQIOVAHOP-YLGJWRNMSA-N") AnnotationAssertion( "506.57800") AnnotationAssertion( "506.05008") AnnotationAssertion( "[H][C@]12SCC(\\C=C/c3scnc3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8174297") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104145-95-1") AnnotationAssertion( "DrugBank:DB01066") AnnotationAssertion( "KEGG:D07639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11687308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11856949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22521692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22675264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23009290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25871785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29199418") AnnotationAssertion( "Patent:EP475610") AnnotationAssertion( "Patent:US2003225265") AnnotationAssertion( "Patent:US4839650") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8174297") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cefditoren") AnnotationAssertion( "CHEBI:59343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefditoren") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefepime(1+)) AnnotationAssertion( "The conjugate acid of cefepime.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H25N6O5S2") AnnotationAssertion( "InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1") AnnotationAssertion( "HVFLCNVBZFFHBT-ZKDACBOMSA-O") AnnotationAssertion( "481.56900") AnnotationAssertion( "481.13224") AnnotationAssertion( "[H][C@]12SCC(C[N+]3(C)CCCC3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5196242") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidinium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(1-methylpyrrolidinium-1-yl)methyl]-3,4-didehydrocepham-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cefepime conjugate acid") AnnotationAssertion( "CHEBI:59349") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefepime(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cefotetan(2-)) AnnotationAssertion( "The dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan.") AnnotationAssertion( "-2") AnnotationAssertion( "C17H15N7O8S4") AnnotationAssertion( "InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-2/b12-6-/t13?,15-,17+/m1/s1") AnnotationAssertion( "SRZNHPXWXCNNDU-IXOPCIAXSA-L") AnnotationAssertion( "573.60300") AnnotationAssertion( "572.98759") AnnotationAssertion( "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5701969") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7S)-7-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-({[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cefotetan dianion") AnnotationAssertion( "CHEBI:59358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cefotetan(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Interferon alfa-2a) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76543-88-9") AnnotationAssertion( "KEGG:C07900") AnnotationAssertion( "KEGG:D00745") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Interferon alfa-2a") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Interferon alpha-2A") AnnotationAssertion( "CHEBI:5937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Interferon alfa-2a") SubClassOf( ) # Class: (Interferon beta-1b) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:145155-23-3") AnnotationAssertion( "KEGG:C07901") AnnotationAssertion( "KEGG:D00746") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Interferon beta-1b") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5938") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Interferon beta-1b") SubClassOf( ) # Class: (Interferon gamma-1b) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:98059-61-1") AnnotationAssertion( "KEGG:C07902") AnnotationAssertion( "KEGG:D00747") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Interferon gamma-1b") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Interferon gamma-1b") SubClassOf( ) # Class: (cephalexin(1-)) AnnotationAssertion( "The anion resulting from the removal of a proton from the carboxylic acid group of cephalexin.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H16N3O4S") AnnotationAssertion( "InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1") AnnotationAssertion( "ZAIPMKNFIOOWCQ-UEKVPHQBSA-M") AnnotationAssertion( "346.38100") AnnotationAssertion( "346.08670") AnnotationAssertion( "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8358366") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cefalexin anion") AnnotationAssertion(Annotation( "ChEBI") "cefalexin(1-)") AnnotationAssertion(Annotation( "ChEBI") "cephalexin anion") AnnotationAssertion( "CHEBI:59392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cephalexin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-amino-2-chlorobenzoic acid) AnnotationAssertion( "4-Aminobenzoic acid in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6ClNO2") AnnotationAssertion( "InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)") AnnotationAssertion( "MBDUKNCPOPMRJQ-UHFFFAOYSA-N") AnnotationAssertion( "171.58100") AnnotationAssertion( "171.00871") AnnotationAssertion( "Nc1ccc(C(O)=O)c(Cl)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2803668") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2457-76-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2457-76-3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-4-aminobenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-p-aminobenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "o-chloro-p-aminobenzoic acid") AnnotationAssertion( "CHEBI:59472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-amino-2-chlorobenzoic acid") SubClassOf( ) SubClassOf( ) # Class: (chloroxine) AnnotationAssertion( "A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 have been substituted by chlorine. A synthetic antibacterial prepared by chlorination of quinolin-8-ol, it is used for the treatment of dandruff and seborrhoeic dermatitis of the scalp.") AnnotationAssertion( "0") AnnotationAssertion( "C9H5Cl2NO") AnnotationAssertion( "InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H") AnnotationAssertion( "WDFKMLRRRCGAKS-UHFFFAOYSA-N") AnnotationAssertion( "214.04800") AnnotationAssertion( "212.97482") AnnotationAssertion( "Oc1c(Cl)cc(Cl)c2cccnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:153606") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:773-76-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:773-76-2") AnnotationAssertion( "DrugBank:DB01243") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:611") AnnotationAssertion( "KEGG:D03472") AnnotationAssertion( "LINCS:LSM-2371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18963921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:443855") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:153606") AnnotationAssertion( "Wikipedia:Chloroxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-dichloroquinolin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichlor-8-hydroxychinolin") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichloro-8-hydroxyquinoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5,7-dichloro-8-oxyquinoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5,7-dichloro-8-quinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichlorooxine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5,7-dichloroxine") AnnotationAssertion(Annotation( "DrugBank") "CHQ") AnnotationAssertion( "CHEBI:59477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chloroxine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cidofovir dihydrate) AnnotationAssertion( "The dihydrate of the anhydrous form of cidofovir. A nucleoside analogue, it is an injectable antiviral used for the treatment of cytomegalovirus (CMV) retinitis in AIDS patients.") AnnotationAssertion( "0") AnnotationAssertion( "C8H18N3O8P") AnnotationAssertion( "InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1") AnnotationAssertion( "FPKARFMSZDBYQF-ILKKLZGPSA-N") AnnotationAssertion( "315.21760") AnnotationAssertion( "315.08315") AnnotationAssertion( "O.O.Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:149394-66-1") AnnotationAssertion( "DrugBank:DB00369") AnnotationAssertion( "KEGG:D00273") AnnotationAssertion( "Patent:EP253412") AnnotationAssertion( "Patent:US5142051") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid--water (1/2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(((S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)phosphonic acid, dihydrate") AnnotationAssertion(Annotation( "IUPAC") "({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid dihydrate") AnnotationAssertion(Annotation( "ChemIDplus") "1-((S)-3-hydroxy-2-(phosphonomethoxy)propyl)cytosine dihydrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cidofovir") AnnotationAssertion(Annotation( "ChemIDplus") "cidofovir hydrate") AnnotationAssertion( "CHEBI:59495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cidofovir dihydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.13.* (dipeptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that inhibits the action of a dipeptidase (EC 3.4.13.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.* (dipeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidase inhibitors") AnnotationAssertion( "CHEBI:59499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.13.* (dipeptidase) inhibitor") SubClassOf( ) # Class: (iodoquinol) AnnotationAssertion( "A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by iodine. It is considered the drug of choice for treating asymptomatic or moderate forms of amoebiasis.") AnnotationAssertion( "0") AnnotationAssertion( "C9H5I2NO") AnnotationAssertion( "InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H") AnnotationAssertion( "UXZFQZANDVDGMM-UHFFFAOYSA-N") AnnotationAssertion( "396.954") AnnotationAssertion( "396.84605") AnnotationAssertion( "OC1=C2N=CC=CC2=C(I)C=C1I") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-73-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-73-8") AnnotationAssertion( "Chemspider:3597") AnnotationAssertion( "DrugBank:DB09115") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1457") AnnotationAssertion( "KEGG:C07636") AnnotationAssertion( "KEGG:D00581") AnnotationAssertion( "LINCS:LSM-25652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1090898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:122845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:126030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13513741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13568180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13867524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14493155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19055171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2146587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24035940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24533282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2493578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27449410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30895611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3104778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31141575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:321481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32253206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32473310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:329460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33052959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4276320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4608821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4874115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4893942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6783511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8067755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8433407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9408854") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:153639") AnnotationAssertion( "Wikipedia:Diiodohydroxyquinoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-diiodoquinolin-8-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iodoquinol") AnnotationAssertion(Annotation( "DrugCentral") "iodoquinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-diiodo-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-diiodo-8-quinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "8-hydroxy-5,7-diiodoquinoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diamoebin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diodoquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diodoxylin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Diquinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Direxiode") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dyodin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Embequin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Enterosept") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Floraquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fluoraquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ioquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lanodoxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Moebiquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Panaquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Quinadome") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rafamebin") AnnotationAssertion(Annotation( "ChemIDplus") "SS 578") AnnotationAssertion(Annotation( "DrugBank") "SS-578") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Searlequin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sebaquin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Yodoxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zoaquin") AnnotationAssertion(Annotation( "WHO_MedNet") "di-iodohydroxyquinoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diiodohidroxiquinoleina") AnnotationAssertion(Annotation( "DrugCentral") "diiodohydroxyquin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diiodohydroxyquinoleine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diiodohydroxyquinoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diiodohydroxyquinolinum") AnnotationAssertion(Annotation( "DrugCentral") "diiodoquin") AnnotationAssertion(Annotation( "DrugCentral") "diiodoquinol") AnnotationAssertion( "CHEBI:5950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodoquinol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Iopanoic acid) AnnotationAssertion( "0") AnnotationAssertion( "C11H12I3NO2") AnnotationAssertion( "InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)") AnnotationAssertion( "OIRFJRBSRORBCM-UHFFFAOYSA-N") AnnotationAssertion( "570.932") AnnotationAssertion( "570.80021") AnnotationAssertion( "CCC(Cc1c(I)cc(I)c(N)c1I)C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:96-83-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1465") AnnotationAssertion( "KEGG:C08217") AnnotationAssertion( "KEGG:D01014") AnnotationAssertion( "LINCS:LSM-1545") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iopanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "iodopanic acid") AnnotationAssertion(Annotation( "DrugCentral") "iodopanoic acid") AnnotationAssertion(Annotation( "DrugCentral") "iopanoicum") AnnotationAssertion( "CHEBI:5951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Iopanoic acid") SubClassOf( ) # Class: (cilastatin(1-)) AnnotationAssertion( "The anion resulting from the removal of a proton from a carboxylic acid group of cilastatin.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H25N2O5S") AnnotationAssertion( "InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-1/b12-6-/t10-,11+/m1/s1") AnnotationAssertion( "DHSUYTOATWAVLW-WFVMDLQDSA-M") AnnotationAssertion( "357.44500") AnnotationAssertion( "357.14897") AnnotationAssertion( "CC1(C)C[C@@H]1C(=O)N\\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8168990") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-amino-3-{[(5Z)-6-carboxy-6-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hex-5-en-1-yl]sulfanyl}propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate") AnnotationAssertion(Annotation( "ChEBI") "cilastatin anion") AnnotationAssertion( "CHEBI:59512") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cilastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (DNA synthesis inhibitor) AnnotationAssertion( "Any substance that inhibits the synthesis of DNA.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA synthesis inhibitors") AnnotationAssertion( "CHEBI:59517") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "DNA synthesis inhibitor") SubClassOf( ) # Class: (naproxen(1-)) AnnotationAssertion( "The anion formed from naproxen by loss of a proton from the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H13O3") AnnotationAssertion( "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1") AnnotationAssertion( "CMWTZPSULFXXJA-VIFPVBQESA-M") AnnotationAssertion( "229.25120") AnnotationAssertion( "229.08702") AnnotationAssertion( "COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4461309") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(6-methoxynaphthalen-2-yl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naproxen") AnnotationAssertion( "CHEBI:59527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naproxen(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (essential fatty acid) AnnotationAssertion( "Any member of the sub-set of polyunsaturated fatty acid for which there is an absolute dietary requirement.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1745654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19034351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7609665") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EFA") AnnotationAssertion(Annotation( "ChEBI") "EFAs") AnnotationAssertion(Annotation( "ChEBI") "EFS") AnnotationAssertion(Annotation( "ChEBI") "acides gras indispensables") AnnotationAssertion(Annotation( "ChEBI") "acidos grasos esenciales") AnnotationAssertion(Annotation( "ChEBI") "essential fatty acids") AnnotationAssertion(Annotation( "ChEBI") "essentielle Fettsaeuren") AnnotationAssertion( "CHEBI:59549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "essential fatty acid") SubClassOf( ) # Class: (medium-chain fatty acid) AnnotationAssertion( "Any fatty acid with a chain length of between C6 and C12.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R") AnnotationAssertion( "45.01740") AnnotationAssertion( "44.99765") AnnotationAssertion( "OC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MCFA") AnnotationAssertion(Annotation( "ChEBI") "MCFAs") AnnotationAssertion(Annotation( "ChEBI") "medium-chain fatty acids") AnnotationAssertion( "CHEBI:59554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medium-chain fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (medium-chain fatty acid anion) AnnotationAssertion( "A fatty acid anion resulting from the deprotonation of the carboxylic acid moiety of a medium-chain fatty acid.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MCFA anion") AnnotationAssertion(Annotation( "ChEBI") "MCFA anions") AnnotationAssertion(Annotation( "UniProt") "a medium chain fatty acid") AnnotationAssertion(Annotation( "ChEBI") "medium-chain FA anion") AnnotationAssertion(Annotation( "ChEBI") "medium-chain FA anions") AnnotationAssertion(Annotation( "ChEBI") "medium-chain fatty acid anions") AnnotationAssertion( "CHEBI:59558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medium-chain fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ipratropium) AnnotationAssertion( "+1") AnnotationAssertion( "C20H30NO3") AnnotationAssertion( "InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+") AnnotationAssertion( "OEXHQOGQTVQTAT-JRNQLAHRSA-N") AnnotationAssertion( "332.45714") AnnotationAssertion( "332.22202") AnnotationAssertion( "[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(CO)c1ccccc1)[N@+]2(C)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10733804") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5881723") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60205-81-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60205-81-4") AnnotationAssertion( "KEGG:C07052") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ipratropium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ipratropium") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (sapropterin) AnnotationAssertion( "A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer).") AnnotationAssertion( "0") AnnotationAssertion( "C9H15N5O3") AnnotationAssertion( "InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1") AnnotationAssertion( "FNKQXYHWGSIFBK-RPDRRWSUSA-N") AnnotationAssertion( "241.24710") AnnotationAssertion( "241.11749") AnnotationAssertion( "[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O") AnnotationAssertion( "CHEBI:64242") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4699705") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17528-72-2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27070-47-9") AnnotationAssertion( "DrugBank:DB00360") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2612") AnnotationAssertion( "HMDB:HMDB0000787") AnnotationAssertion( "KEGG:C00272") AnnotationAssertion( "KEGG:D08505") AnnotationAssertion( "KNApSAcK:C00018229") AnnotationAssertion( "MetaCyc:CPD-14053") AnnotationAssertion( "PDBeChem:H4B") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:10333495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1297822") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16510994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19627172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21466737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21646032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22110560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22112818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22388642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22832064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23235653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23266371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23430527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23430545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23436109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23462988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23690520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23705856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23712020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23743404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4004257") AnnotationAssertion( "Patent:EP191335") AnnotationAssertion( "Patent:US4713454") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4699705") AnnotationAssertion( "Wikipedia:Sapropterin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone") AnnotationAssertion(Annotation( "UniProt") "(6R)-L-erythro-5,6,7,8-tetrahydrobiopterin") AnnotationAssertion(Annotation( "ChEBI") "(6R)-L-erythro-tetrahydrobiopterin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5,6,7,8-Tetrahydrobiopterin") AnnotationAssertion(Annotation( "ChemIDplus") "6R-5,6,7,8-tetrahydrobiopterin") AnnotationAssertion(Annotation( "ChEBI") "6R-BH4") AnnotationAssertion(Annotation( "ChemIDplus") "6R-L-5,6,7,8-tetrahydrobiopterin") AnnotationAssertion(Annotation( "ChEBI") "R-THBP") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sapropterin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sapropterina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sapropterinum") AnnotationAssertion(Annotation( "DrugBank") "tetrahydrobiopterin") AnnotationAssertion( "CHEBI:59560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sapropterin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diamino acid anion) AnnotationAssertion( "An organic anion that is the conjugate base of diamino acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diamino acid anions") AnnotationAssertion( "CHEBI:59561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diamino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Iproniazid) AnnotationAssertion( "0") AnnotationAssertion( "C9H13N3O") AnnotationAssertion( "InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)") AnnotationAssertion( "NYMGNSNKLVNMIA-UHFFFAOYSA-N") AnnotationAssertion( "179.21900") AnnotationAssertion( "179.10586") AnnotationAssertion( "CC(C)NNC(=O)c1ccncc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-92-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1480") AnnotationAssertion( "KEGG:C11777") AnnotationAssertion( "KEGG:D02579") AnnotationAssertion( "LINCS:LSM-5940") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iproniazid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "euphozid") AnnotationAssertion(Annotation( "DrugCentral") "iprazid") AnnotationAssertion(Annotation( "DrugCentral") "iprazide") AnnotationAssertion(Annotation( "DrugCentral") "iproniazid phosphate") AnnotationAssertion(Annotation( "DrugCentral") "iproniazide") AnnotationAssertion(Annotation( "DrugCentral") "iproniazide phosphate") AnnotationAssertion(Annotation( "DrugCentral") "marsilid") AnnotationAssertion( "CHEBI:5958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Iproniazid") SubClassOf( ) SubClassOf( ) # Class: (clocortolone) AnnotationAssertion( "16alpha-Methylpregna-1,4-diene-3,20-dione bearing hydroxy substituents at the 11beta and 21 positions, fluorine at position 6 and chlorine at position 9. A medium potency corticosteroid, it is used as its 21-O-pivalate or caproate ester for the relief of inflammatory and pruritic (itching) skin disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28ClFO4") AnnotationAssertion( "InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1") AnnotationAssertion( "YMTMADLUXIRMGX-RFPWEZLHSA-N") AnnotationAssertion( "410.90700") AnnotationAssertion( "410.16602") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6318064") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4828-27-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:4828-27-7") AnnotationAssertion( "DrugBank:DB00838") AnnotationAssertion( "KEGG:D07719") AnnotationAssertion( "Patent:DE2011559") AnnotationAssertion( "Patent:NL6412708") AnnotationAssertion( "Patent:US3729495") AnnotationAssertion( "Wikipedia:Clocortolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "9-chloro-6alpha-fluoro-16alpha-methyl-1,4-pregnadiene-11beta,21-diol-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clocortolona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clocortolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clocortolonum") AnnotationAssertion( "CHEBI:59582") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clocortolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clondronate(2-)) AnnotationAssertion( "The dianion resulting from the removal of two protons from clondronic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "CH2Cl2O6P2") AnnotationAssertion( "InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)/p-2") AnnotationAssertion( "ACSIXWWBWUQEHA-UHFFFAOYSA-L") AnnotationAssertion( "242.87700") AnnotationAssertion( "241.87146") AnnotationAssertion( "OP([O-])(=O)C(Cl)(Cl)P(O)([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5816842") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(dichloromethanediyl)bis[hydrogen (phosphonate)]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "clodronate") AnnotationAssertion(Annotation( "ChEBI") "clodronate dianion") AnnotationAssertion(Annotation( "ChEBI") "dichloromethylene-1,1-bis(hydrogen phosphate)") AnnotationAssertion(Annotation( "ChEBI") "dichloromethylenebisphosphonate") AnnotationAssertion( "CHEBI:59585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clondronate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clomocycline) AnnotationAssertion( "Tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia.") AnnotationAssertion( "0") AnnotationAssertion( "C23H25ClN2O9") AnnotationAssertion( "InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1") AnnotationAssertion( "GJGDLRSSCNAKGL-KMVLDZISSA-N") AnnotationAssertion( "508.90600") AnnotationAssertion( "508.12486") AnnotationAssertion( "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCO)=C(O)[C@H]2N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1181-54-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1181-54-0") AnnotationAssertion( "DrugBank:DB00453") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:702") AnnotationAssertion( "KEGG:D06885") AnnotationAssertion( "Patent:BE628142") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "chlormethylenecycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clomocyclina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clomocycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clomocyclinum") AnnotationAssertion( "CHEBI:59589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clomocycline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (irbesartan) AnnotationAssertion( "A biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C25H28N6O") AnnotationAssertion( "InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)") AnnotationAssertion( "YOSHYTLCDANDAN-UHFFFAOYSA-N") AnnotationAssertion( "428.52966") AnnotationAssertion( "428.23246") AnnotationAssertion( "CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6620400") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:138402-11-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138402-11-6") AnnotationAssertion( "DrugBank:DB01029") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1481") AnnotationAssertion( "KEGG:C07469") AnnotationAssertion( "KEGG:D00523") AnnotationAssertion( "LINCS:LSM-3338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15101793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15210574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15526904") AnnotationAssertion( "Patent:US5270317") AnnotationAssertion( "Patent:WO9114679") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6620400") AnnotationAssertion( "Wikipedia:Irbesartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Irbesartan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Avapro") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 186295") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "irbesartan") AnnotationAssertion( "CHEBI:5959") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "irbesartan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clorazepic acid anion) AnnotationAssertion( "The anion resulting from the removal of a proton from the carboxylic acid group of clorazepic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H10ClN2O3") AnnotationAssertion( "InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1") AnnotationAssertion( "XDDJGVMJFWAHJX-UHFFFAOYSA-M") AnnotationAssertion( "313.71500") AnnotationAssertion( "313.03854") AnnotationAssertion( "[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8125954") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7-chloro-2,3-dihydro-2,2-dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "clorazepate") AnnotationAssertion( "CHEBI:59590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clorazepic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colesevelam) AnnotationAssertion( "A polyallylamine cross-linked with epichlorohydrin and alkylated with 1-bromodecane and 6-bromohexyltrimethylammonium bromide. It is used as its hydrochloride as an orally administered bile acid sequestrant to reduce the amount of cholesterol and certain fatty substances in the blood.") AnnotationAssertion( "0") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:182815-43-6") AnnotationAssertion( "DrugBank:DB00930") AnnotationAssertion( "KEGG:D07743") AnnotationAssertion( "Patent:US5693675") AnnotationAssertion( "Patent:WO9534585") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "colesevelam") AnnotationAssertion( "CHEBI:59594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colesevelam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quaternium-15) AnnotationAssertion( "A quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent.") AnnotationAssertion( "0") AnnotationAssertion( "C9H16Cl2N4") AnnotationAssertion( "InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1") AnnotationAssertion( "UKHVLWKBNNSRRR-UHFFFAOYSA-M") AnnotationAssertion( "251.15600") AnnotationAssertion( "250.07520") AnnotationAssertion( "[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9300843") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4080-31-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15462465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20433443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20448270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22653068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26821003") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[3-chloroprop-2-en-1-yl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1(3),(7)]decanium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride") AnnotationAssertion(Annotation( "ChEBI") "CTAC") AnnotationAssertion(Annotation( "ChemIDplus") "Hexamethylenetetramine chloroallyl chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Methenamine 3-chloroallylochloride") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-Chloroallyl)hexaminium chloride") AnnotationAssertion(Annotation( "ChEBI") "quaternium 15") AnnotationAssertion( "CHEBI:59607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quaternium-15") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organophosphonate oxoanion) AnnotationAssertion( "An organic phosphonic acid derivative in which one or more oxygen atoms of the phosphonate group(s) has been deprotonated.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organophosphonate oxoanions") AnnotationAssertion( "CHEBI:59635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphonate oxoanion") SubClassOf( ) SubClassOf( ) # Class: (thia fatty acid) AnnotationAssertion( "Any fatty acid having at least one of the chain methylene groups replaced by sulfur. Members of this group are believed to have important pharmacological (antioxidant and antiatherosclerosis) properties.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15825830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15949791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9030189") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfur-containing fatty acid") AnnotationAssertion(Annotation( "ChEBI") "sulfur-containing fatty acids") AnnotationAssertion(Annotation( "ChEBI") "thia fatty acids") AnnotationAssertion( "CHEBI:59643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thia fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo fatty acid) AnnotationAssertion( "Any fatty acid containing at least one aldehydic or ketonic group in addition to the carboxylic acid group.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6434570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8454196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8638935") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo fatty acids") AnnotationAssertion( "CHEBI:59644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor) AnnotationAssertion( "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of serine palmitoyltransferase (EC 2.3.1.50).") AnnotationAssertion( "Wikipedia:Serine_C-palmitoyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxosphinganine synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3-oxosphinganine synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.50 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.50 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SPT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SPT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA:serine C-2 acyltransferase (decarboxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA:serine C-2 acyltransferase (decarboxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA:L-serine C-palmitoyltransferase (decarboxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA:L-serine C-palmitoyltransferase (decarboxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine C-palmitoyltransferase (EC 2.3.1.50) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine C-palmitoyltransferase (EC 2.3.1.50) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine C-palmitoyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine C-palmitoyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine palmitoyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine palmitoyltransferase inhibitors") AnnotationAssertion( "CHEBI:59647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor") SubClassOf( ) # Class: (amino fatty acid) AnnotationAssertion( "A fatty acid containing at least one amino substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino FA") AnnotationAssertion(Annotation( "ChEBI") "amino fatty acids") AnnotationAssertion(Annotation( "ChEBI") "carboxylated base") AnnotationAssertion(Annotation( "ChEBI") "carboxylated bases") AnnotationAssertion(Annotation( "ChEBI") "lipoamino acid") AnnotationAssertion(Annotation( "ChEBI") "lipoamino acids") AnnotationAssertion( "CHEBI:59650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prolinols) AnnotationAssertion( "The class of all compounds which contain a prolinol skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prolinols") SubClassOf( ) SubClassOf( ) # Class: (colistimethate(5-)) AnnotationAssertion( "A mixture where R = H or Me. The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate.") AnnotationAssertion( "-5") AnnotationAssertion( "C57H102N16O28S5R") AnnotationAssertion( "1619.843") AnnotationAssertion( "1618.56530") AnnotationAssertion( "C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCNCS([O-])(=O)=O)=O)CCNCS([O-])(=O)=O)=O)CC(C)C)=O)CC(C)C)=O)CCNCS([O-])(=O)=O)=O)=O)CCNCS([O-])(=O)=O)=O)[C@@H](C)O)=O)CCNCS([O-])(=O)=O)=O)CCC[C@@H](C*)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "colistimethate penta-anion") AnnotationAssertion(Annotation( "ChEBI") "colistin methanesulfonate(5-)") AnnotationAssertion( "CHEBI:59661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate(5-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistimethate) AnnotationAssertion( "A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid. It is prepared from colistin by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic, it is used as its penta-sodium salt in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii.") AnnotationAssertion( "0") AnnotationAssertion( "C57H107N16O28S5R") AnnotationAssertion( "1624.883") AnnotationAssertion( "1623.60443") AnnotationAssertion( "C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCNCS(O)(=O)=O)=O)CC(C)C)=O)CC(C)C)=O)CCNCS(O)(=O)=O)=O)=O)CCNCS(O)(=O)=O)=O)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCC[C@@H](C*)C") AnnotationAssertion( "DrugBank:DB01111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistimethate A(5-)) AnnotationAssertion( "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A.") AnnotationAssertion( "-5") AnnotationAssertion( "C58H105N16O28S5") AnnotationAssertion( "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1") AnnotationAssertion( "BSSIRFLGSWHWDE-NHYGBIDUSA-I") AnnotationAssertion( "1634.87000") AnnotationAssertion( "1633.59152") AnnotationAssertion( "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "colistimethate A penta-anion") AnnotationAssertion(Annotation( "ChEBI") "colistin A methanesulfonate(5-)") AnnotationAssertion(Annotation( "ChEBI") "polymyxin E1 methanesulfonate penta-anion") AnnotationAssertion(Annotation( "ChEBI") "polymyxin E1 methanesulfonate(5-)") AnnotationAssertion( "CHEBI:59666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate A(5-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistimethate B(5-)) AnnotationAssertion( "The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B.") AnnotationAssertion( "-5") AnnotationAssertion( "C57H103N16O28S5") AnnotationAssertion( "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1") AnnotationAssertion( "DFSJNVZGJOIDRT-BJISPZADSA-I") AnnotationAssertion( "1620.84300") AnnotationAssertion( "1619.57587") AnnotationAssertion( "CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "colistimethate B penta-anion") AnnotationAssertion(Annotation( "ChEBI") "colistin B methanesulfonate(5-)") AnnotationAssertion(Annotation( "ChEBI") "polymyxin E2 methanesulfonate penta-anion") AnnotationAssertion(Annotation( "ChEBI") "polymyxin E2 methanesulfonate(5-)") AnnotationAssertion( "CHEBI:59667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate B(5-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistimethate A) AnnotationAssertion( "Colistin A in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite.") AnnotationAssertion( "0") AnnotationAssertion( "C58H110N16O28S5") AnnotationAssertion( "InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1") AnnotationAssertion( "BSSIRFLGSWHWDE-NHYGBIDUSA-N") AnnotationAssertion( "1639.90900") AnnotationAssertion( "1638.62790") AnnotationAssertion( "CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate A") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistimethate B) AnnotationAssertion( "Colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite.") AnnotationAssertion( "0") AnnotationAssertion( "C57H108N16O28S5") AnnotationAssertion( "InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1") AnnotationAssertion( "DFSJNVZGJOIDRT-BJISPZADSA-N") AnnotationAssertion( "1625.88300") AnnotationAssertion( "1624.61225") AnnotationAssertion( "CC(C)CCCCC(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(O)(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CCNCS(O)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(O)(=O)=O)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-[(6-methylheptanoyl)amino]-4-[(sulfomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistimethate B") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (colistin B) AnnotationAssertion( "A polymyxin having a 6-methylheptanoyl group at the amino terminus.") AnnotationAssertion( "0") AnnotationAssertion( "C52H98N16O13") AnnotationAssertion( "InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1") AnnotationAssertion( "KNIWPHSUTGNZST-SSWRVQTPSA-N") AnnotationAssertion( "1155.43390") AnnotationAssertion( "1154.74993") AnnotationAssertion( "CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8185577") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7239-48-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16931410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18625681") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,10-anhydro[N-(6-methylheptanoyl)-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-leucyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polymyxin E2") AnnotationAssertion( "CHEBI:59673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "colistin B") SubClassOf( ) SubClassOf( ) # Class: (nystatins) AnnotationAssertion( "A class of polyene antifungal antibiotics produced by Streptomyces noursei, and other Streptomyces species.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12230565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15504830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1793301") AnnotationAssertion( "Patent:US2832719") AnnotationAssertion( "Patent:US3517100") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59676") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nystatins") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vasopressin receptor antagonist) AnnotationAssertion( "Any drug which blocks vasopressin receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidiuretic hormone inhibitor") AnnotationAssertion(Annotation( "ChEBI") "antidiuretic hormone inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "argipressin receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "argipressin receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "vasopressin receptor antagonists") AnnotationAssertion( "CHEBI:59680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vasopressin receptor antagonist") SubClassOf( ) # Class: (antipruritic drug) AnnotationAssertion( "A drug, usually applied topically, that relieves pruritus (itching).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-itching drug") AnnotationAssertion(Annotation( "ChEBI") "anti-itching drugs") AnnotationAssertion(Annotation( "ChEBI") "antipruritic agent") AnnotationAssertion(Annotation( "ChEBI") "antipruritic agents") AnnotationAssertion(Annotation( "ChEBI") "antipruritic drugs") AnnotationAssertion( "CHEBI:59683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antipruritic drug") SubClassOf( ) # Class: ((1-hydroxycyclopentyl)phenylacetic acid) AnnotationAssertion( "(1-hydroxycyclopentyl)acetic acid in which one of the hydrogens alpha to the carboxylic acid group is substituted by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O3") AnnotationAssertion( "InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)") AnnotationAssertion( "MHVVPVXRMHIATI-UHFFFAOYSA-N") AnnotationAssertion( "220.26430") AnnotationAssertion( "220.10994") AnnotationAssertion( "OC(=O)C(c1ccccc1)C1(O)CCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2647013") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25209-52-3") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1-hydroxycyclopentyl)(phenyl)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1-hydroxycyclopentyl)phenylacetic acid") SubClassOf( ) SubClassOf( ) # Class: (cycrimine) AnnotationAssertion( "A member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29NO") AnnotationAssertion( "InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2") AnnotationAssertion( "SWRUZBWLEWHWRI-UHFFFAOYSA-N") AnnotationAssertion( "287.43970") AnnotationAssertion( "287.22491") AnnotationAssertion( "OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:245788") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-39-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-39-4") AnnotationAssertion( "DrugBank:DB00942") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2573609") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:245788") AnnotationAssertion( "Wikipedia:Cycrimine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-cycrimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cicrimina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cycrimine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cycrimine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cycriminum") AnnotationAssertion( "CHEBI:59692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cycrimine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dantrolene(1-)) AnnotationAssertion( "The organic anion resulting from the removal of a proton from the hydrogen-bearing nitrogen atom of dantrolene.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H9N4O5") AnnotationAssertion( "InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1") AnnotationAssertion( "OZOMQRBLCMDCEG-UHFFFAOYSA-M") AnnotationAssertion( "313.250") AnnotationAssertion( "313.05784") AnnotationAssertion( "C1([N-]C(=O)CN1N=C(C=2OC(C=3C=CC([N+]([O-])=O)=CC3)=CC2)[H])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-2,5-dioxoimidazolidin-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin anion") AnnotationAssertion(Annotation( "ChEBI") "dantrolene anion") AnnotationAssertion( "CHEBI:59697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dantrolene(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphoric acids) AnnotationAssertion( "Compounds containing one or more phosphoric acid units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphoric acids") SubClassOf( ) # Class: (ribonucleoside triphosphate oxoanion) AnnotationAssertion( "An organophosphate anion resulting from deprotonation of at least one of the acidic hydroxy groups from the triphosphate moiety of a nucleoside triphosphate.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphate anion") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphate anions") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside triphosphate oxoanions") AnnotationAssertion( "CHEBI:59724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside triphosphate oxoanion") SubClassOf( ) # Class: (vasopressin receptor agonist) AnnotationAssertion( "Any drug which binds to vasopressin receptors and triggers a response.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidiuretic hormone agonist") AnnotationAssertion(Annotation( "ChEBI") "antidiuretic hormone agonists") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "argipressin receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "argipressin receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "vasopressin receptor agonists") AnnotationAssertion( "CHEBI:59727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vasopressin receptor agonist") SubClassOf( ) # Class: (N-methylglucamine) AnnotationAssertion( "A hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis.") AnnotationAssertion( "0") AnnotationAssertion( "C7H17NO5") AnnotationAssertion( "InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1") AnnotationAssertion( "MBBZMMPHUWSWHV-BDVNFPICSA-N") AnnotationAssertion( "195.21360") AnnotationAssertion( "195.11067") AnnotationAssertion( "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO") AnnotationAssertion( "CHEBI:31811") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:385906") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6284-40-8") AnnotationAssertion( "KEGG:D01796") AnnotationAssertion( "LINCS:LSM-5424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24257040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24273165") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:385906") AnnotationAssertion( "Wikipedia:Meglumine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-deoxy-1-(methylamino)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-deoxy-1-methylaminosorbitol") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-D-glucamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meglumina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meglumine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "meglumine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "megluminum") AnnotationAssertion( "CHEBI:59732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methylglucamine") SubClassOf( ) SubClassOf( ) # Class: (1,1'-bi(cyclohexyl)-1-carboxylic acid) AnnotationAssertion( "Cyclohexanecarboxylic acid in which the hydrogen attached to the alpha-carbon is substituted by a cyclohexyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H22O2") AnnotationAssertion( "InChI=1S/C13H22O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h11H,1-10H2,(H,14,15)") AnnotationAssertion( "SJSRFXJWBKOROD-UHFFFAOYSA-N") AnnotationAssertion( "210.31260") AnnotationAssertion( "210.16198") AnnotationAssertion( "OC(=O)C1(CCCCC1)C1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2098213") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60263-54-9") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-bi(cyclohexyl)-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1,1'-bicyclohexyl)-1-carboxylic acid") AnnotationAssertion( "CHEBI:59738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,1'-bi(cyclohexyl)-1-carboxylic acid") SubClassOf( ) # Class: (nucleophilic reagent) AnnotationAssertion( "A reagent that forms a bond to its reaction partner (the electrophile) by donating both bonding electrons.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleophile") AnnotationAssertion(Annotation( "ChEBI") "nucleophiles") AnnotationAssertion(Annotation( "ChEBI") "nucleophilic reagents") AnnotationAssertion( "CHEBI:59740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleophilic reagent") SubClassOf( ) SubClassOf( ) # Class: (iron chelate) AnnotationAssertion( "KEGG:C06704") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iron chelate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:5975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron chelate") SubClassOf( ) # Class: (diflorasone) AnnotationAssertion( "The 16beta-analogue of flumethasone. It is used as the 17,21-diacetate as a topical anti-inflammatory and antipruritic in the treatment of various skin disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28F2O5") AnnotationAssertion( "InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1") AnnotationAssertion( "WXURHACBFYSXBI-XHIJKXOTSA-N") AnnotationAssertion( "410.45150") AnnotationAssertion( "410.19048") AnnotationAssertion( "[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5645455") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2557-49-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:2557-49-5") AnnotationAssertion( "DrugBank:DB00223") AnnotationAssertion( "KEGG:D07827") AnnotationAssertion( "Patent:GB881334") AnnotationAssertion( "Patent:GB898293") AnnotationAssertion( "Patent:GB912015") AnnotationAssertion( "Patent:US3557158") AnnotationAssertion( "Wikipedia:Diflorasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6alpha,9-difluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(6alpha,11beta,16beta)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diflorasona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diflorasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diflorasonum") AnnotationAssertion( "CHEBI:59750") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diflorasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (omega-amino fatty acid) AnnotationAssertion( "Any fatty acid n atoms long having an amino substituent at position n (omega).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10762255") AnnotationAssertion(Annotation( "ChEBI") "omega-amino fatty acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "omega-amino FA") AnnotationAssertion(Annotation( "ChEBI") "omega-amino fatty acids") AnnotationAssertion( "CHEBI:59758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-amino fatty acid") SubClassOf( ) # Class: (boric acids) AnnotationAssertion( "Hydroxy boron compounds of general formula BxOyHz.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boric acids") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aliphatic aldehyde) AnnotationAssertion( "An aldehyde derived from an aliphatic compound") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aliphatic aldehydes") AnnotationAssertion( "CHEBI:59768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic aldehyde") SubClassOf( ) # Class: (acetal) AnnotationAssertion( "An organooxygen compound having the structure RR'C(OR'')(OR''') (R'', R''' =/= H). Mixed acetals have R'' and R''' groups which differ.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acetals") AnnotationAssertion( "CHEBI:59769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetal") SubClassOf( ) # Class: (cyclic acetal) AnnotationAssertion( "An acetal in the molecule of which the acetal carbon and one or both oxygen atoms thereon are members of a ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic acetals") AnnotationAssertion( "CHEBI:59770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic acetal") SubClassOf( ) SubClassOf( ) # Class: (8-chlorotheophylline) AnnotationAssertion( "1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7ClN4O2") AnnotationAssertion( "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)") AnnotationAssertion( "RYIGNEOBDRVTHA-UHFFFAOYSA-N") AnnotationAssertion( "214.60900") AnnotationAssertion( "214.02575") AnnotationAssertion( "Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:203068") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-18-7") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:203068") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dimethyl-8-chloroxanthine") AnnotationAssertion(Annotation( "ChemIDplus") "8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione") AnnotationAssertion( "CHEBI:59771") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "8-chlorotheophylline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hemiketal) AnnotationAssertion( "A hemiacetal having the structure RR(1)C(OH)OR(2) (R, R(1), R(2) =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group.") AnnotationAssertion( "0") AnnotationAssertion( "CHO2R3") AnnotationAssertion( "45.017") AnnotationAssertion( "44.99765") AnnotationAssertion( "C(*)(O)(O*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hemiketals") AnnotationAssertion( "CHEBI:59772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemiketal") SubClassOf( ) # Class: (cromoglycic acid) AnnotationAssertion( "A dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer.") AnnotationAssertion( "0") AnnotationAssertion( "C23H16O11") AnnotationAssertion( "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)") AnnotationAssertion( "IMZMKUWMOSJXDT-UHFFFAOYSA-N") AnnotationAssertion( "468.36650") AnnotationAssertion( "468.06926") AnnotationAssertion( "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O") AnnotationAssertion( "CHEBI:107725") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1336926") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16110-51-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16110-51-3") AnnotationAssertion( "DrugBank:DB01003") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:741") AnnotationAssertion( "HMDB:HMDB0015138") AnnotationAssertion( "KEGG:C06928") AnnotationAssertion( "KEGG:D07753") AnnotationAssertion( "LINCS:LSM-5370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3927266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4203381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6153130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6401928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6784269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6787851") AnnotationAssertion( "Patent:NL6603997") AnnotationAssertion( "Patent:US3419578") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1336926") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "5-[3-(2-carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cromoglicic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Cromolyn") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acide cromoglicique") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acido cromoglicico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum cromoglicicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cromoglicic acid") AnnotationAssertion( "CHEBI:59773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cromoglycic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cromoglycate(1-)) AnnotationAssertion( "The monocarboxylate anion of cromoglycic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C23H15O11") AnnotationAssertion( "InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-1") AnnotationAssertion( "IMZMKUWMOSJXDT-UHFFFAOYSA-M") AnnotationAssertion( "467.35860") AnnotationAssertion( "467.06198") AnnotationAssertion( "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:59774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cromoglycate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketal) AnnotationAssertion( "An acetal of formula R2C(OR)2 (R =/= H) derived from a ketone by replacement of the oxo group by two hydrocarbyloxy groups. The class name 'ketals', once abandoned by IUPAC, has been reinstated as a subclass of acetals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketals") AnnotationAssertion( "CHEBI:59777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketal") SubClassOf( ) # Class: (8-chlorotheophylline(1-)) AnnotationAssertion( "The anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H6ClN4O2") AnnotationAssertion( "InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10,13)/p-1") AnnotationAssertion( "NBLOJVMYLSLJSB-UHFFFAOYSA-M") AnnotationAssertion( "213.60100") AnnotationAssertion( "213.01848") AnnotationAssertion( "Cn1c2nc(Cl)[n-]c2c(=O)n(C)c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3678329") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3678329") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-dimethyl-8-chloroxanthine anion") AnnotationAssertion(Annotation( "ChEBI") "1,3-dimethyl-8-chloroxanthine(1-)") AnnotationAssertion(Annotation( "ChEBI") "8-chlorotheophylline anion") AnnotationAssertion( "CHEBI:59778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "8-chlorotheophylline(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclic ketal) AnnotationAssertion( "A ketal in the molecule of which the ketal carbon and one or both oxygen atoms thereon are members of a ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic ketals") AnnotationAssertion( "CHEBI:59779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic ketal") SubClassOf( ) SubClassOf( ) # Class: (cyclic hemiketal) AnnotationAssertion( "A hemiacetal having the structure R2C(OH)OR (R =/= H), derived from a ketone by formal addition of an alcohol to the carbonyl group. The term 'cyclic hemiketals', once abandoned by IUPAC, has been reinstated as a subclass of hemiacetals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic hemiketals") AnnotationAssertion( "CHEBI:59780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic hemiketal") SubClassOf( ) SubClassOf( ) # Class: (diphenylpyraline) AnnotationAssertion( "A member of the class of piperidines that is the benzhydryl ether derivative of 1-methyl-4-hydroxypiperidine. A sedating antihistamine, it is used as the hydrochloride for the symptomatic relief of allergic conditions including rhinitis and hay fever, and in pruritic skin disorders. It is also used as the teoclate salt (piprinhydrinate) as an ingredient in compound preparations for the symptomatic relief of coughs and the common cold.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23NO") AnnotationAssertion( "InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3") AnnotationAssertion( "OWQUZNMMYNAXSL-UHFFFAOYSA-N") AnnotationAssertion( "281.39200") AnnotationAssertion( "281.17796") AnnotationAssertion( "CN1CCC(CC1)OC(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:245467") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-20-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:147-20-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:147-20-6") AnnotationAssertion( "DrugBank:DB01146") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:920") AnnotationAssertion( "HMDB:HMDB0015277") AnnotationAssertion( "KEGG:D07862") AnnotationAssertion( "LINCS:LSM-5385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15627433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22445882") AnnotationAssertion( "Patent:US2479843") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:245467") AnnotationAssertion( "Wikipedia:Diphenylpyraline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(diphenylmethoxy)-1-methylpiperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-methyl-4-hydroxypiperidine benzhydryl ether") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-piperidyl benzhydryl ether") AnnotationAssertion(Annotation( "ChemIDplus") "4-(benzhydryloxy)-1-methylpiperidine") AnnotationAssertion(Annotation( "ChEBI") "4-(benzhydryloxy)-N-methylpiperidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "difenilpiralina") AnnotationAssertion(Annotation( "DrugBank") "diphenylpyralamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenylpyraline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "diphenylpyralinum") AnnotationAssertion( "CHEBI:59788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenylpyraline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-adenosyl-L-methionine zwitterion) AnnotationAssertion( "A zwitterionic tautomer of S-adenosyl-L-methionine arising from shift of the proton from the carboxy group to the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H23N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-AIRLBKTGSA-O") AnnotationAssertion( "399.44500") AnnotationAssertion( "399.14452") AnnotationAssertion( "C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3S)-3-azaniumyl-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "S-adenosyl-L-methionine") AnnotationAssertion(Annotation( "UniProt") "S-adenosyl-L-methionine") AnnotationAssertion( "CHEBI:59789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-adenosyl-L-methionine zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thioacetal) AnnotationAssertion( "The sulfur analogue of 'acetal'. The term includes monothioacetals having the structure R2C(OR')(SR') (subclass monothioketals, R =/= H); and dithioacetals having the structure R2C(SR')2 (subclass dithioketals, R =/= H, R' =/= H).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thioacetals") AnnotationAssertion( "CHEBI:59792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioacetal") SubClassOf( ) # Class: (monothioacetal) AnnotationAssertion( "A thioacetal having the structure R2C(OR')(SR'). The term includes monothioketals, R =/= H, as a subclass.") AnnotationAssertion( "0") AnnotationAssertion( "COSR4") AnnotationAssertion( "60.07500") AnnotationAssertion( "59.96699") AnnotationAssertion( "[*]OC([*])([*])S[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monothioacetals") AnnotationAssertion(Annotation( "ChEBI") "thioacetal") AnnotationAssertion( "CHEBI:59793") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monothioacetal") SubClassOf( ) # Class: (dithioacetal) AnnotationAssertion( "A thioacetal having the structure R2C(SR')2. The term includes dithioketals (R =/= H, R' =/= H) as a subclass.") AnnotationAssertion( "0") AnnotationAssertion( "CS2R4") AnnotationAssertion( "76.14100") AnnotationAssertion( "75.94414") AnnotationAssertion( "[*]SC([*])([*])S[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dithioacetals") AnnotationAssertion( "CHEBI:59794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithioacetal") SubClassOf( ) # Class: (dithioketal) AnnotationAssertion( "A dithioacetal of formula R2C(SR')2, R =/= H, R' =/= H.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dithioketals") AnnotationAssertion( "CHEBI:59800") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithioketal") SubClassOf( ) # Class: ((S)-nicotinium(1+)) AnnotationAssertion( "The conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H15N2") AnnotationAssertion( "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1") AnnotationAssertion( "SNICXCGAKADSCV-JTQLQIEISA-O") AnnotationAssertion( "163.23900") AnnotationAssertion( "163.12297") AnnotationAssertion( "C[NH+]1CCC[C@H]1c1cccnc1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:329042") AnnotationAssertion( "MetaCyc:NICOTINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(S)-nicotine") AnnotationAssertion(Annotation( "ChEBI") "(S)-nicotinium cation") AnnotationAssertion( "CHEBI:59806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nicotinium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (docetaxel trihydrate) AnnotationAssertion( "The trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C43H59NO17") AnnotationAssertion( "InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1") AnnotationAssertion( "XCDIRYDKECHIPE-QHEQPUDQSA-N") AnnotationAssertion( "861.92510") AnnotationAssertion( "861.37830") AnnotationAssertion( "O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:10054412") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148408-66-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:148408-66-6") AnnotationAssertion( "DrugBank:DB01248") AnnotationAssertion( "KEGG:D02165") AnnotationAssertion( "Patent:EP253738") AnnotationAssertion( "Patent:US4814470") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate") AnnotationAssertion(Annotation( "ChEBI") "N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "docetaxel") AnnotationAssertion( "CHEBI:59809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docetaxel trihydrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alpha-amino acid anion) AnnotationAssertion( "Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3NO2R") AnnotationAssertion( "73.051") AnnotationAssertion( "73.01638") AnnotationAssertion( "[C@H](C(=O)[O-])(N)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-amino carboxylate") AnnotationAssertion( "CHEBI:59814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (meso-doxacurium) AnnotationAssertion( "The (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings.") AnnotationAssertion( "+2") AnnotationAssertion( "C56H78N2O16") AnnotationAssertion( "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40+,57-,58+") AnnotationAssertion( "GBLRQXKSCRCLBZ-IYQFLEDGSA-N") AnnotationAssertion( "1035.22230") AnnotationAssertion( "1034.53404") AnnotationAssertion( "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S,1'S,2'R)-doxacurium") AnnotationAssertion( "CHEBI:59818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meso-doxacurium") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((1R,2S,1'R,2'S)-doxacurium) AnnotationAssertion( "The (1R,2S,1'R,2'S)-diastereoisomer of doxacurium.") AnnotationAssertion( "+2") AnnotationAssertion( "C56H78N2O16") AnnotationAssertion( "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m1/s1") AnnotationAssertion( "GBLRQXKSCRCLBZ-YVQAASCFSA-N") AnnotationAssertion( "1035.22230") AnnotationAssertion( "1034.53404") AnnotationAssertion( "COc1cc(C[C@@H]2c3c(CC[N@@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,1'R,2'S)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S;1R,2S)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)") AnnotationAssertion( "CHEBI:59820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S,1'R,2'S)-doxacurium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1S,2R,1'S,2'R)-doxacurium) AnnotationAssertion( "The (1S,2R,1'S,2'R)-diastereoisomer of doxacurium.") AnnotationAssertion( "+2") AnnotationAssertion( "C56H78N2O16") AnnotationAssertion( "InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2/t39-,40-,57-,58-/m0/s1") AnnotationAssertion( "GBLRQXKSCRCLBZ-AJSYEDJNSA-N") AnnotationAssertion( "1035.22230") AnnotationAssertion( "1034.53404") AnnotationAssertion( "COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,1'S,2'R)-2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R;1S,2R)-1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)isoquinolinium, succinate (2:1)") AnnotationAssertion( "CHEBI:59822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1S,2R,1'S,2'R)-doxacurium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (progestin) AnnotationAssertion( "A synthetic progestogen.") AnnotationAssertion( "Wikipedia:Progestin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "progestins") AnnotationAssertion( "CHEBI:59826") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "progestin") SubClassOf( ) # Class: (polysiloxane macromolecule) AnnotationAssertion( "A macromolecule with a [-Si(R2)-O-] repeating unit.") AnnotationAssertion( "0") AnnotationAssertion( "(OSiR2)n") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polysiloxane") AnnotationAssertion(Annotation( "ChEBI") "polysiloxanes") AnnotationAssertion( "CHEBI:59830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysiloxane macromolecule") SubClassOf( ) SubClassOf( ) # Class: (enyne) AnnotationAssertion( "An acetylenic and an olefinic compound containing a carbon chain that contains a carbon-carbon double bond and a carbon-carbon triple bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "enynes") AnnotationAssertion( "CHEBI:59831") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enyne") SubClassOf( ) SubClassOf( ) # Class: (hydroxy fatty acid anion) AnnotationAssertion( "The conjugate base of any hydroxy fatty acid, formed by deprotonation of the carboxylic acid moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "OH-FA anion") AnnotationAssertion(Annotation( "ChEBI") "OH-FA-anions") AnnotationAssertion(Annotation( "ChEBI") "OH-fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "OH-fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "hydroxy fatty acid anions") AnnotationAssertion( "CHEBI:59835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxy fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxo fatty acid anion) AnnotationAssertion( "A fatty acid anion carrying one or more oxo substituents") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxo fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "oxo-FA anion") AnnotationAssertion(Annotation( "ChEBI") "oxo-FA anions") AnnotationAssertion( "CHEBI:59836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxo fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antihyperplasia drug) AnnotationAssertion( "A drug used for the treatment of hyperplasia (increaced cell production within an organ or tissue).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihypergenesis drug") AnnotationAssertion(Annotation( "ChEBI") "antihypergenesis drugs") AnnotationAssertion(Annotation( "ChEBI") "antihyperplasia drugs") AnnotationAssertion(Annotation( "ChEBI") "antihyperplastic") AnnotationAssertion( "CHEBI:59844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antihyperplasia drug") SubClassOf( ) # Class: (thia fatty acid anion) AnnotationAssertion( "The conjugate base of any thia fatty acid, formed by deprotonation of the carboxylic acid moiety.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9030189") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thia fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "thia-FA anion") AnnotationAssertion(Annotation( "ChEBI") "thia-FA anions") AnnotationAssertion(Annotation( "ChEBI") "thia-fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "thia-fatty acid anions") AnnotationAssertion( "CHEBI:59848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thia fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzyl halide) AnnotationAssertion( "Any compound containing a (halomethyl)benzene skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzyl halides") AnnotationAssertion( "CHEBI:59851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl halide") SubClassOf( ) # Class: (benzyl chlorides) AnnotationAssertion( "Any benzyl halide containing a (chloromethyl)benzene skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzylic chloride") AnnotationAssertion(Annotation( "ChEBI") "benzylic chlorides") AnnotationAssertion( "CHEBI:59852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl chlorides") SubClassOf( ) SubClassOf( ) # Class: (benzyl ether) AnnotationAssertion( "A compound of formula PhCH2OR (R =/= H).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzyl ethers") AnnotationAssertion(Annotation( "ChEBI") "benzylic ether") AnnotationAssertion(Annotation( "ChEBI") "benzylic ethers") AnnotationAssertion( "CHEBI:59859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl ether") SubClassOf( ) # Class: (depigmentation drug) AnnotationAssertion( "Any drug used to depigment skin, normally by decreasing the excretion of melanin from melanocytes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "depigmentation agent") AnnotationAssertion(Annotation( "ChEBI") "depigmentation agents") AnnotationAssertion(Annotation( "ChEBI") "depigmentation drugs") AnnotationAssertion(Annotation( "ChEBI") "depigmentor") AnnotationAssertion(Annotation( "ChEBI") "depigmentors") AnnotationAssertion( "CHEBI:59864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "depigmentation drug") SubClassOf( ) # Class: (L-alpha-amino acid zwitterion) AnnotationAssertion( "Zwitterionic form of an L-alpha-amino acid having an anionic carboxy group and a protonated amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[NH3+][C@@H]([*])C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-amino acid zwitterions") AnnotationAssertion(Annotation( "UniProt") "an L-alpha-amino acid") AnnotationAssertion( "CHEBI:59869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-amino acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-alpha-amino acid zwitterion) AnnotationAssertion( "Zwitterionic form of a D-alpha-amino acid having an anionic carboxy group and a protonated amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[NH3+][C@H]([*])C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-amino acid zwitterions") AnnotationAssertion(Annotation( "UniProt") "a D-alpha-amino acid") AnnotationAssertion( "CHEBI:59871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alpha-amino acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-L-alpha-amino acid anion) AnnotationAssertion( "A carboxylic acid anion that is the conjugate base of an N-acyl-L-alpha-amino acid arising from deprotonation of the C-1 carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H2NO3R2") AnnotationAssertion( "100.05290") AnnotationAssertion( "100.00347") AnnotationAssertion( "[O-]C(=O)[C@H]([*])NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-L-alpha-amino acid(1-)") AnnotationAssertion(Annotation( "UniProt") "an N-acyl-L-amino acid") AnnotationAssertion( "CHEBI:59874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-alpha-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-D-alpha-amino acid anion) AnnotationAssertion( "The conjugate base of an N-acyl-D-alpha-amino acid arising from deprotonation of the C-1 carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H2NO3R2") AnnotationAssertion( "100.05290") AnnotationAssertion( "100.00347") AnnotationAssertion( "[O-]C(=O)[C@@H]([*])NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acyl-D-alpha-amino acid(1-)") AnnotationAssertion(Annotation( "UniProt") "an N-acyl-D-amino acid") AnnotationAssertion( "CHEBI:59876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-D-alpha-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enalaprilat dihydrate) AnnotationAssertion( "The dihydrate form of enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor that is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is administered by intravenous injection.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O7") AnnotationAssertion( "InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1") AnnotationAssertion( "MZYVOFLIPYDBGD-MLZQUWKJSA-N") AnnotationAssertion( "384.42410") AnnotationAssertion( "384.18965") AnnotationAssertion( "O.O.C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84680-54-6") AnnotationAssertion( "DrugBank:DB00584") AnnotationAssertion( "KEGG:D03769") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline--water (1/2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline dihydrate") AnnotationAssertion(Annotation( "ChemIDplus") "enalaprilat") AnnotationAssertion(Annotation( "ChEBI") "enalprilat hydrate") AnnotationAssertion(Annotation( "ChemIDplus") "enalprilate hydrate") AnnotationAssertion( "CHEBI:59877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enalaprilat dihydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (HIV fusion inhibitor) AnnotationAssertion( "A drug which interferes with the binding, fusion and entry of an HIV virion to a human cell. By blocking this step in HIV's replication cycle, such agents slow the progression from HIV infection to AIDS.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22470838") AnnotationAssertion( "Wikipedia:Entry_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HIV entry inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HIV entry inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HIV fusion inhibitors") AnnotationAssertion( "CHEBI:59886") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HIV fusion inhibitor") SubClassOf( ) SubClassOf( ) # Class: (gamma-aminobutyric acid zwitterion) AnnotationAssertion( "Zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)") AnnotationAssertion( "BTCSSZJGUNDROE-UHFFFAOYSA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "[NH3+]CCCC([O-])=O") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1041559") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-azaniumylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "4-aminobutanoate") AnnotationAssertion(Annotation( "ChEBI") "4-ammoniobutanoate") AnnotationAssertion( "CHEBI:59888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-aminobutyric acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor) AnnotationAssertion( "A DNA polymerase inhibitor that interferes with the activity of reverse transcriptase, EC 2.7.7.49, a viral DNA polymerase enzyme that retroviruses need in order to reproduce.") AnnotationAssertion( "Wikipedia:Reverse-transcriptase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase (RNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA nucleotidyltransferase (RNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.49 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.49 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA revertase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA revertase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA-dependent DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA-dependent DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA-dependent deoxyribonucleate nucleotidyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA-directed DNA polymerase (EC 2.7.7.49) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA-directed DNA polymerase (EC 2.7.7.49) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA-directed DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA-directed DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RNA-instructed DNA polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RNA-instructed DNA polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxynucleoside-triphosphate:DNA deoxynucleotidyltransferase (RNA-directed) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reverse transcriptase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reverse transcriptase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "revertase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "revertase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "telomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "telomerase inhibitors") AnnotationAssertion( "CHEBI:59897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (dopaminium(1+)) AnnotationAssertion( "An ammonium ion that is the conjugate acid of dopamine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H12NO2") AnnotationAssertion( "InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1") AnnotationAssertion( "VYFYYTLLBUKUHU-UHFFFAOYSA-O") AnnotationAssertion( "154.18640") AnnotationAssertion( "154.08626") AnnotationAssertion( "[NH3+]CCc1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:328863") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(3,4-dihydroxyphenyl)ethan-1-aminium") AnnotationAssertion(Annotation( "UniProt") "dopamine") AnnotationAssertion(Annotation( "ChEBI") "dopaminium cation") AnnotationAssertion( "CHEBI:59905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dopaminium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroergocornine) AnnotationAssertion( "Ergocornine in which a single bond replaces the double bond between positions 9 and 10.") AnnotationAssertion( "0") AnnotationAssertion( "C31H41N5O5") AnnotationAssertion( "InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1") AnnotationAssertion( "SEALOBQTUQIVGU-QNIJNHAOSA-N") AnnotationAssertion( "563.68770") AnnotationAssertion( "563.31077") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102148") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25447-65-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3184") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)-9,10-dihydroergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-dihydroergocornine") AnnotationAssertion( "CHEBI:59909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroergocornine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroergocristine) AnnotationAssertion( "Ergocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease.") AnnotationAssertion( "0") AnnotationAssertion( "C35H41N5O5") AnnotationAssertion( "InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1") AnnotationAssertion( "DEQITUUQPICUMR-HJPBWRTMSA-N") AnnotationAssertion( "611.73050") AnnotationAssertion( "611.31077") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:79043") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17479-19-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:17479-19-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:887") AnnotationAssertion( "KEGG:D07834") AnnotationAssertion( "LINCS:LSM-4200") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydroergocristine") AnnotationAssertion(Annotation( "ChEBI") "DHEC") AnnotationAssertion( "CHEBI:59912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroergocristine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydro-alpha-ergocryptine) AnnotationAssertion( "alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10.") AnnotationAssertion( "0") AnnotationAssertion( "C32H43N5O5") AnnotationAssertion( "InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1") AnnotationAssertion( "PBUNVLRHZGSROC-VTIMJTGVSA-N") AnnotationAssertion( "577.71430") AnnotationAssertion( "577.32642") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:102178") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:773588") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25447-66-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15553103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1903079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8748631") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)-9,10alpha-dihydroergotaman-3',6',18-trione") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-alpha-ergocryptine") AnnotationAssertion(Annotation( "ChEBI") "alpha-dihydroergocryptine") AnnotationAssertion( "CHEBI:59919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydro-alpha-ergocryptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-ergocryptine) AnnotationAssertion( "alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine.") AnnotationAssertion( "0") AnnotationAssertion( "C32H41N5O5") AnnotationAssertion( "InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27+,31-,32+/m1/s1") AnnotationAssertion( "YYWXOXLDOMRDHW-CZMPXICPSA-N") AnnotationAssertion( "575.69840") AnnotationAssertion( "575.31077") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1066722") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20315-46-2") AnnotationAssertion( "Patent:US2447214") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5'alpha(S)-sec-butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione") AnnotationAssertion( "CHEBI:59921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-ergocryptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydro-beta-ergocryptine) AnnotationAssertion( "beta-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10.") AnnotationAssertion( "0") AnnotationAssertion( "C32H43N5O5") AnnotationAssertion( "InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1") AnnotationAssertion( "SBFXHXZNBNFPHV-CROXOCCCSA-N") AnnotationAssertion( "577.71430") AnnotationAssertion( "577.32642") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8602493") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(10alphaH)-5'alpha-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9,10-dihydro-beta-ergocryptine") AnnotationAssertion(Annotation( "ChEBI") "beta-dihydroergocryptine") AnnotationAssertion( "CHEBI:59925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydro-beta-ergocryptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amphiphile) AnnotationAssertion( "A surfactant molecule possessing both hydrophilic and lipophilic properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amphiphiles") AnnotationAssertion( "CHEBI:59941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amphiphile") SubClassOf( ) # Class: (amorolfine) AnnotationAssertion( "A member of the class of morpholines that is cis-2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a racemic 2-methyl-3-[p-(2-methylbutan-2-yl)phenyl]propyl group. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used (generally as its hydrochloride salt) for the topical treatment of fungal nail and skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C21H35NO") AnnotationAssertion( "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+") AnnotationAssertion( "MQHLMHIZUIDKOO-AYHJJNSGSA-N") AnnotationAssertion( "317.50870") AnnotationAssertion( "317.27186") AnnotationAssertion( "CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1") AnnotationAssertion( "CHEBI:31779") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8154195") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78613-35-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:78613-35-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:188") AnnotationAssertion( "KEGG:D01720") AnnotationAssertion( "KEGG:D02923") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17620378") AnnotationAssertion( "Wikipedia:Amorolfine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-cis-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amorolfina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amorolfine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amorolfinum") AnnotationAssertion(Annotation( "ChEBI") "meso-2,6-dimethyl-4-(2-methyl-3-(p-tert-pentylphenyl)propyl)morpholine") AnnotationAssertion(Annotation( "ChEBI") "meso-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholine") AnnotationAssertion( "CHEBI:599440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amorolfine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thebaine(1+)) AnnotationAssertion( "The trialkylammonium ion resulting from the protonation of the amino group of thebaine.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H22NO3") AnnotationAssertion( "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1") AnnotationAssertion( "FQXXSQDCDRQNQE-VMDGZTHMSA-O") AnnotationAssertion( "312.38290") AnnotationAssertion( "312.15942") AnnotationAssertion( "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20228795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan-17-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "thebaine") AnnotationAssertion( "CHEBI:59953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thebaine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazolium ion) AnnotationAssertion( "The cation resulting from protonation or quaternisation at the 3-position of any 1H-imidazole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazolium ions") AnnotationAssertion(Annotation( "ChEBI") "imidazoliums") AnnotationAssertion( "CHEBI:59964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazolium ion") SubClassOf( ) # Class: (EC 1.14.18.1 (tyrosinase) inhibitor) AnnotationAssertion( "Any EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosinase (monophenol monooxygenase), EC 1.14.18.1, an enzyme that catalyses the oxidation of phenols (such as tyrosine) and is widespread in plants and animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.1 (tyrosinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine,L-dopa:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine,L-dopa:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NN-acetyl-6-hydroxytryptophan oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NN-acetyl-6-hydroxytryptophan oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "O-diphenol:O2 oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "O-diphenol:O2 oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cresolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cresolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenol dihydroxyphenylalanine:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenol dihydroxyphenylalanine:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenol monooxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenol monooxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenol monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenol monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenol, dihydroxy-L-phenylalanine oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenol, dihydroxy-L-phenylalanine oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monophenolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monophenolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase (EC 1.14.18.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase (EC 1.14.18.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine-dopa oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine-dopa oxidase inhibitors") AnnotationAssertion( "CHEBI:59997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.18.1 (tyrosinase) inhibitor") SubClassOf( ) # Class: (chemical substance) AnnotationAssertion( "A chemical substance is a portion of matter of constant composition, composed of molecular entities of the same type or of different types.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Chemische Substanz") AnnotationAssertion( "CHEBI:59999") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chemical substance") SubClassOf( ) # Class: (mixture) AnnotationAssertion( "A mixture is a chemical substance composed of multiple molecules, at least two of which are of a different kind.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Mischung") AnnotationAssertion( "CHEBI:60004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mixture") SubClassOf( ) # Class: (daptomycin) AnnotationAssertion( "A polypeptide comprising N-decanoyltryptophan, asparagine, aspartic acid, threonine, glycine, ornithine, aspartic acid, D-alanine, aspartic acid, glycine, D-serine, threo-3-methylglutamic acid and 3-anthraniloylalanine (also known as kynurinine) coupled in sequence and lactonised by condensation of the carboxylic acid group of the 3-anthraniloylalanine with the alcohol group of the threonine residue.") AnnotationAssertion( "0") AnnotationAssertion( "C72H101N17O26") AnnotationAssertion( "InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1") AnnotationAssertion( "DOAKLVKFURWEDJ-RWDRXURGSA-N") AnnotationAssertion( "1620.67060") AnnotationAssertion( "1619.71037") AnnotationAssertion( "CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O") AnnotationAssertion( "CHEBI:29570") AnnotationAssertion( "CHEBI:321017") AnnotationAssertion( "CHEBI:478132") AnnotationAssertion( "CHEBI:478255") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103060-53-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103060-53-3") AnnotationAssertion( "DrugBank:DB00080") AnnotationAssertion( "KEGG:C12013") AnnotationAssertion( "KEGG:D01080") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14622998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15227539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15271343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15500379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15815985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15870461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16311632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17402833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18360590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18989686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19015332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19303806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19875242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20522545") AnnotationAssertion( "Wikipedia:Daptomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Daptomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-decanoyl-L-tryptophyl-L-asparaginyl-N-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-L-alpha-asparagine") AnnotationAssertion(Annotation( "ChEMBL") "daptomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cidecin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cubicin") AnnotationAssertion(Annotation( "ChemIDplus") "LY 146032") AnnotationAssertion(Annotation( "ChEBI") "N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine 1.13-3.4-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "N-decanoyl-L-tryptophyl-L-asparaginyl-L-aspartyl-L-threonylglycyl-L-ornithyl-L-aspartyl-D-alanyl-L-aspartylglycyl-D-seryl-threo-3-methyl-L-glutamyl-3-anthraniloyl-L-alanine epsilon(1)-lactone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daptomicina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daptomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daptomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "daptomycinum") AnnotationAssertion( "CHEBI:600103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "daptomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polymer) AnnotationAssertion( "A polymer is a mixture, which is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc..") AnnotationAssertion( "Wikipedia:Polymer") AnnotationAssertion(Annotation( "ChEBI") "Polymer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Kunststoff") AnnotationAssertion( "CHEBI:60027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavonoid oxoanion) AnnotationAssertion( "Any anion arising from deprotonation of at least one OH group in a flavonoid compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavonoid oxoanions") AnnotationAssertion( "CHEBI:60038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonoid oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-proline zwitterion) AnnotationAssertion( "The zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO2") AnnotationAssertion( "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1") AnnotationAssertion( "ONIBWKKTOPOVIA-BYPYZUCNSA-N") AnnotationAssertion( "115.13050") AnnotationAssertion( "115.06333") AnnotationAssertion( "[O-]C(=O)[C@@H]1CCC[NH2+]1") AnnotationAssertion( "CHEBI:58054") AnnotationAssertion( "MetaCyc:PRO") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-pyrrolidinium-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-proline") AnnotationAssertion( "CHEBI:60039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-proline zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Isoetharine) AnnotationAssertion( "0") AnnotationAssertion( "C13H21NO3") AnnotationAssertion( "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3") AnnotationAssertion( "HUYWAWARQUIQLE-UHFFFAOYSA-N") AnnotationAssertion( "239.311") AnnotationAssertion( "239.15214") AnnotationAssertion( "CCC(NC(C)C)C(O)c1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:530-08-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1491") AnnotationAssertion( "HMDB:HMDB0014366") AnnotationAssertion( "KEGG:C07053") AnnotationAssertion( "KEGG:D04625") AnnotationAssertion( "LINCS:LSM-4374") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isoetharine") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "etyprenaline") AnnotationAssertion(Annotation( "DrugCentral") "isoctarine") AnnotationAssertion(Annotation( "DrugCentral") "isoetarin") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine HCl") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine mesilate") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine mesylate") AnnotationAssertion(Annotation( "DrugCentral") "isoetharine mesylate salt") AnnotationAssertion(Annotation( "DrugCentral") "isothurin") AnnotationAssertion( "CHEBI:6005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isoetharine") SubClassOf( ) # Class: (micafungin) AnnotationAssertion( "A cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are intolerant of other therapy.") AnnotationAssertion( "0") AnnotationAssertion( "C56H71N9O23S") AnnotationAssertion( "InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1") AnnotationAssertion( "PIEUQSKUWLMALL-YABMTYFHSA-N") AnnotationAssertion( "1270.27400") AnnotationAssertion( "1269.43835") AnnotationAssertion( "CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS(O)(=O)=O)c1)[C@H](O)CC(N)=O") AnnotationAssertion( "CHEBI:473847") AnnotationAssertion( "CHEBI:530001") AnnotationAssertion( "CHEBI:533643") AnnotationAssertion( "CHEBI:533785") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9610508") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:235114-32-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:235114-32-6") AnnotationAssertion( "DrugBank:DB01141") AnnotationAssertion( "KEGG:D08218") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17194830") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17307974") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17325217") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17325225") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17420211") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17785512") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(1S,2S)-2-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-20-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-[(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)amino]tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl}-1,2-dihydroxyethyl]-2-hydroxyphenyl hydrogen sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5.1:6-anhydro{(4R,5R)-4,5-dihydroxy-N(2)-(4-{5-[4-(pentyloxy)phenyl]isoxazol-3-yl}benzoyl)-L-ornithyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-(3S,4S)-3-hydroxy-4-methyl-L-proline}") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Mycamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "micafungin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "micafungin") AnnotationAssertion( "CHEBI:600520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "micafungin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cocaine(1+)) AnnotationAssertion( "The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H22NO4") AnnotationAssertion( "InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1") AnnotationAssertion( "ZPUCINDJVBIVPJ-LJISPDSOSA-O") AnnotationAssertion( "304.36090") AnnotationAssertion( "304.15433") AnnotationAssertion( "[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2542129") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:341636") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "cocaine") AnnotationAssertion(Annotation( "ChEBI") "cocaine cation") AnnotationAssertion( "CHEBI:60056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cocaine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ertapenem(1-)) AnnotationAssertion( "The mono-anion resulting from the removal of a proton from one of the carboxyic acid groups of ertapenem.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H24N3O7S") AnnotationAssertion( "InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-1/t9-,10-,13+,14+,15-,16-/m1/s1") AnnotationAssertion( "JUZNIMUFDBIJCM-ANEDZVCMSA-M") AnnotationAssertion( "474.50700") AnnotationAssertion( "474.13404") AnnotationAssertion( "[H][C@]1(C[NH2+][C@@]([H])(C1)C(=O)Nc1cccc(c1)C([O-])=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8177331") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60071") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ertapenem(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythrityl tetranitrate) AnnotationAssertion( "Erythritol in which each of the hydroxy groups has been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to nitroglycerin. It is usually used diluted with lactose or other suitable inert excipients, in order to minimise the risk of explosion; undiluted erythrityl tetranitrate can be exploded by percussion or excessive heat.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N4O12") AnnotationAssertion( "InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2/t3-,4+") AnnotationAssertion( "SNFOERUNNSHUGP-ZXZARUISSA-N") AnnotationAssertion( "302.11000") AnnotationAssertion( "301.99822") AnnotationAssertion( "[O-][N+](=O)OC[C@@H](O[N+]([O-])=O)[C@H](CO[N+]([O-])=O)O[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1730082") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7297-25-8") AnnotationAssertion( "DrugBank:DB01613") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1047") AnnotationAssertion( "KEGG:D04051") AnnotationAssertion( "Wikipedia:Erythritol_tetranitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R*,3S*)-3,4-bis(nitrooxy)butane-1,2-diyl dinitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R*,3S)-rel-1,2,3,4-butanetetroltetranitrate") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3,4-butanetetralyl tetranitrate") AnnotationAssertion(Annotation( "ChEBI") "ETN") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "eritrityl tetranitrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eritrityli tetranitras") AnnotationAssertion(Annotation( "ChemIDplus") "erythritol tetranitrate") AnnotationAssertion(Annotation( "ChemIDplus") "erythrol tetranitrate") AnnotationAssertion(Annotation( "DrugBank") "meso-erythritol tetranitrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetranitrate d'eritrityle") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetranitrato de eritritilo") AnnotationAssertion(Annotation( "ChemIDplus") "tetranitrin") AnnotationAssertion(Annotation( "ChemIDplus") "tetranitrol") AnnotationAssertion( "CHEBI:60072") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythrityl tetranitrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-esmolol) AnnotationAssertion( "A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO4") AnnotationAssertion( "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m1/s1") AnnotationAssertion( "AQNDDEOPVVGCPG-CQSZACIVSA-N") AnnotationAssertion( "295.37400") AnnotationAssertion( "295.17836") AnnotationAssertion( "COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15135097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15163527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20708984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25105423") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 3-(4-{[(2R)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60074") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-esmolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-esmolol) AnnotationAssertion( "A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO4") AnnotationAssertion( "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1") AnnotationAssertion( "AQNDDEOPVVGCPG-AWEZNQCLSA-N") AnnotationAssertion( "295.37400") AnnotationAssertion( "295.17836") AnnotationAssertion( "COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15135097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15163527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20708984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25105423") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21507231") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60075") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-esmolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vinca alkaloid cation) AnnotationAssertion( "Any cation arising from protonation of at least one of the amino functions in a vinca alkaloid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vinca alkaloid cations") AnnotationAssertion( "CHEBI:60082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vinca alkaloid cation") SubClassOf( ) # Class: (7-hydroxyflavon-3-olate) AnnotationAssertion( "Conjugate base of a 7-hydroxyflavonol compound arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H2O4R7") AnnotationAssertion( "246.175") AnnotationAssertion( "245.99531") AnnotationAssertion( "C1(=C(C(=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3*)*)*)*)*)*)O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-hydroxyflavon-3-olate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aliskiren) AnnotationAssertion( "A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position.") AnnotationAssertion( "0") AnnotationAssertion( "C30H53N3O6") AnnotationAssertion( "InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1") AnnotationAssertion( "UXOWGYHJODZGMF-QORCZRPOSA-N") AnnotationAssertion( "551.75830") AnnotationAssertion( "551.39344") AnnotationAssertion( "COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC") AnnotationAssertion( "CHEBI:41356") AnnotationAssertion( "CHEBI:580746") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8740878") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:173334-57-1") AnnotationAssertion(Annotation( "DrugBank") "CAS:173334-57-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:173334-57-1") AnnotationAssertion( "DrugBank:DB01258") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:119") AnnotationAssertion( "KEGG:D03208") AnnotationAssertion( "LINCS:LSM-2653") AnnotationAssertion( "PDBeChem:C41") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19358611") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19457666") AnnotationAssertion( "Wikipedia:Aliskiren") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "SPP 100") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "aliskiren") AnnotationAssertion( "CHEBI:601027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliskiren") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-nipecotic acid zwitterion) AnnotationAssertion( "The zwitterion resulting from the transfer of a proton from the carboxylic acid group to the amino group of (R)-nipecotic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO2") AnnotationAssertion( "InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1") AnnotationAssertion( "XJLSEXAGTJCILF-RXMQYKEDSA-N") AnnotationAssertion( "129.15700") AnnotationAssertion( "129.07898") AnnotationAssertion( "[O-]C(=O)[C@@H]1CCC[NH2+]C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-piperidinium-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3R)-hexahydronicotinic acid zwitterion") AnnotationAssertion(Annotation( "ChEBI") "(3R)-nipecotic acid zwitterion") AnnotationAssertion(Annotation( "UniProt") "(3R)-piperidine-3-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "(3R)-piperidine-3-carboxylic acid zwitterion") AnnotationAssertion(Annotation( "ChEBI") "(R)-piperidine-3-carboxylic acid zwitterion") AnnotationAssertion(Annotation( "ChEBI") "(R)-piperidinium-3-carboxylate") AnnotationAssertion( "CHEBI:60120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nipecotic acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoflurane) AnnotationAssertion( "0") AnnotationAssertion( "C3H2ClF5O") AnnotationAssertion( "InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H") AnnotationAssertion( "PIWKPBJCKXDKJR-UHFFFAOYSA-N") AnnotationAssertion( "184.49210") AnnotationAssertion( "183.97143") AnnotationAssertion( "FC(F)OC(Cl)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26675-46-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26675-46-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:26675-46-7") AnnotationAssertion( "DrugBank:DB00753") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1493") AnnotationAssertion( "KEGG:C07518") AnnotationAssertion( "KEGG:D00545") AnnotationAssertion( "VSDB:1804") AnnotationAssertion( "Wikipedia:Isoflurane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isoflurane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Aerrane") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ethane") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Forane") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Forene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isoflurane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isoflurano") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isofluranum") AnnotationAssertion( "CHEBI:6015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoflurane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ionic polymer) AnnotationAssertion( "An ionic polymer is a polymer, composed of ionic macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyionic polymer") AnnotationAssertion( "CHEBI:60164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ionic polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (purine deoxyribonucleoside) AnnotationAssertion( "A deoxyribonucleoside containing a purine base.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine deoxyribonucleosides") AnnotationAssertion( "CHEBI:60173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine deoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of Ca(2+)-transporting ATPase (EC 3.6.3.8).") AnnotationAssertion( "Wikipedia:Ca(2%2B)-transporting_atpase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (Ca(2+)-transporting) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (Ca(2+)-transporting) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-pumping ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-pumping ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-transporting ATPase (EC 3.6.3.8) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-transporting ATPase (EC 3.6.3.8) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ca(2+)-transporting ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SERCA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SERCA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "calcium pump inhibitor") AnnotationAssertion(Annotation( "ChEBI") "calcium pump inhibitors") AnnotationAssertion(Annotation( "ChEBI") "plasma membrane Ca-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "plasma membrane Ca-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sarco(endo)plasmic reticulum Ca(2+)-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sarcoplasmic reticulum ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sarcoplasmic reticulum ATPase inhibitors") AnnotationAssertion( "CHEBI:60186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor") SubClassOf( ) # Class: (peptide cation) AnnotationAssertion( "A cation formed by protonation of a peptide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptide cations") AnnotationAssertion( "CHEBI:60194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide cation") SubClassOf( ) # Class: (cyclic peptide cation) AnnotationAssertion( "A peptide cation in which the peptide is cyclic.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclic peptide cations") AnnotationAssertion( "CHEBI:60195") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclic peptide cation") SubClassOf( ) # Class: (divalent metal cation) AnnotationAssertion( "A metal cation with a valence of two.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a divalent metal cation") AnnotationAssertion( "CHEBI:60240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "divalent metal cation") SubClassOf( ) SubClassOf( ) # Class: (monovalent inorganic cation) AnnotationAssertion( "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of one.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a monovalent cation") AnnotationAssertion( "CHEBI:60242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monovalent inorganic cation") SubClassOf( ) # Class: (nickel ion) AnnotationAssertion( "A nickel atom having a net electric charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nickel ion") SubClassOf( ) # Class: (guanidinium ion) AnnotationAssertion( "R = C or H. The iminium ion resulting from the protonation of one of the imine nitrogens of guanidine or its derivatives.") AnnotationAssertion( "+1") AnnotationAssertion( "CHN3R5") AnnotationAssertion( "55.039") AnnotationAssertion( "55.01705") AnnotationAssertion( "C(=[N+]([H])*)(N(*)*)N(*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diaminomethaniminium ion") AnnotationAssertion(Annotation( "ChEBI") "diaminomethaniminium ions") AnnotationAssertion(Annotation( "ChEBI") "guanidinium ions") AnnotationAssertion( "CHEBI:60251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanidinium ion") SubClassOf( ) # Class: (EC 3.4.* (hydrolases acting on peptide bond) inhibitor) AnnotationAssertion( "A hydrolase inhibitor that interferes with the action of any hydrolase acting on peptide bonds (peptidase), EC 3.4.*.*).") AnnotationAssertion( "CHEBI:76763") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* (hydrolase acting on peptide bond) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* (hydrolase acting on peptide bonds) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* (hydrolases acting on peptide bond) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* (peptidase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* (peptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of hydrolases acting on peptide bond (EC 3.4.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of hydrolases acting on peptide bond (EC 3.4.*)") AnnotationAssertion(Annotation( "ChEBI") "peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protease inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protease inhibitors") AnnotationAssertion( "CHEBI:60258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.* (hydrolases acting on peptide bond) inhibitor") SubClassOf( ) # Class: (phosphonatoformate) AnnotationAssertion( "The trianion resulting from the removal of three protons from phosphonoformic acid.") AnnotationAssertion( "-3") AnnotationAssertion( "CO5P") AnnotationAssertion( "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3") AnnotationAssertion( "ZJAOAACCNHFJAH-UHFFFAOYSA-K") AnnotationAssertion( "122.98150") AnnotationAssertion( "122.94998") AnnotationAssertion( "[O-]C(=O)P([O-])([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dioxidophosphanecarboxylate oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "foscarnet(3-)") AnnotationAssertion( "CHEBI:60268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonatoformate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (caesium ion) AnnotationAssertion( "A caesium atom having a net electric charge.") AnnotationAssertion( "0") AnnotationAssertion( "Cs") AnnotationAssertion( "132.905") AnnotationAssertion( "132.90545") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cesium ion") AnnotationAssertion( "CHEBI:60270") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium ion") SubClassOf( ) SubClassOf( ) # Class: (aluminium ion) AnnotationAssertion( "An aluminium atom having a net electric charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminum ion") AnnotationAssertion( "CHEBI:60272") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium ion") SubClassOf( ) SubClassOf( ) # Class: (isoniazide) AnnotationAssertion( "A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7N3O") AnnotationAssertion( "InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)") AnnotationAssertion( "QRXWMOHMRWLFEY-UHFFFAOYSA-N") AnnotationAssertion( "137.13930") AnnotationAssertion( "137.05891") AnnotationAssertion( "NNC(=O)c1ccncc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:119374") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-85-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54-85-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-85-3") AnnotationAssertion( "DrugBank:DB00951") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1497") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:82804") AnnotationAssertion( "KEGG:C07054") AnnotationAssertion( "KEGG:D00346") AnnotationAssertion( "LINCS:LSM-6682") AnnotationAssertion( "MetaCyc:ISONIAZIDE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15013786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18220565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19183459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:445303") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:119374") AnnotationAssertion( "Wikipedia:Isoniazid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-4-carbohydrazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-pyridinecarbohydrazide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isoniazid") AnnotationAssertion(Annotation( "ChEBI") "Isonicotinsaeurehydrazid") AnnotationAssertion(Annotation( "UniProt") "isoniazid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isonicotinic acid hydrazide") AnnotationAssertion(Annotation( "ChEBI") "isonicotinic hydrazide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "isonicotinohydrazide") AnnotationAssertion(Annotation( "IUPAC") "isonicotinoylhydrazide") AnnotationAssertion(Annotation( "ChEBI") "pyridine-4-carboxylic acid hydrazide") AnnotationAssertion( "CHEBI:6030") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoniazide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-thyroxine(1-)) AnnotationAssertion( "The alpha-amino-acid anion resulting from the removal of the proton from the carboxylic acid group of L-thyroxine.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H10I4NO4") AnnotationAssertion( "InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/p-1/t12-/m0/s1") AnnotationAssertion( "XUIIKFGFIJCVMT-LBPRGKRZSA-M") AnnotationAssertion( "775.86210") AnnotationAssertion( "775.67941") AnnotationAssertion( "N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17634708") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propionate") AnnotationAssertion(Annotation( "ChEBI") "L-thyroxine anion") AnnotationAssertion(Annotation( "ChEBI") "levothyroxine anion") AnnotationAssertion(Annotation( "ChEBI") "levothyroxine(1-)") AnnotationAssertion( "CHEBI:60302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-thyroxine(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,3',5-triiodo-L-thyroninate) AnnotationAssertion( "The anion resulting from the removal of the proton from the carboxylic acid group of 3,3',5-triiodo-L-thyronine.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H11I3NO4") AnnotationAssertion( "InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p-1/t12-/m0/s1") AnnotationAssertion( "AUYYCJSJGJYCDS-LBPRGKRZSA-M") AnnotationAssertion( "649.96560") AnnotationAssertion( "649.78277") AnnotationAssertion( "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propionate") AnnotationAssertion(Annotation( "ChEBI") "3,3',5-triiodo-L-thyronine anion") AnnotationAssertion(Annotation( "ChEBI") "3,3',5-triiodo-L-thyronine(1-)") AnnotationAssertion(Annotation( "ChEBI") "liothyronine anion") AnnotationAssertion(Annotation( "ChEBI") "liothyronine(1-)") AnnotationAssertion( "CHEBI:60308") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,3',5-triiodo-L-thyroninate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thyroid hormone) AnnotationAssertion( "Any hormone produced by the thyroid gland") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thyroid hormones") AnnotationAssertion( "CHEBI:60311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thyroid hormone") SubClassOf( ) # Class: (isonicotinic acid) AnnotationAssertion( "A pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5NO2") AnnotationAssertion( "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)") AnnotationAssertion( "TWBYWOBDOCUKOW-UHFFFAOYSA-N") AnnotationAssertion( "123.10940") AnnotationAssertion( "123.03203") AnnotationAssertion( "OC(=O)c1ccncc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:109599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-22-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-22-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:55-22-1") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:68876") AnnotationAssertion( "HMDB:HMDB0060665") AnnotationAssertion( "KEGG:C07446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13115353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23832340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23929452") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:109599") AnnotationAssertion( "Wikipedia:Isonicotinic_Acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isonicotinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isonicotinic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pyridine-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-carboxypyridine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-picolinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-pyridinecarboxylic acid") AnnotationAssertion( "CHEBI:6032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isonicotinic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peptide anion) AnnotationAssertion( "An anion formed by deprotonation of at least one peptide carboxy group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptide anions") AnnotationAssertion( "CHEBI:60334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide anion") SubClassOf( ) # Class: (organic phosphoramidate anion) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic phosphoramidate anion") SubClassOf( ) # Class: (dicetyl hydrogen phosphate) AnnotationAssertion( "The dihexadecyl ester of phosphoric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C32H67O4P") AnnotationAssertion( "InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)") AnnotationAssertion( "RNPXCFINMKSQPQ-UHFFFAOYSA-N") AnnotationAssertion( "546.84570") AnnotationAssertion( "546.47770") AnnotationAssertion( "CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1717117") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2197-63-9") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2745107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1602135") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dihexadecyl hydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hexadecanol hydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(hexadecyl) phosphate") AnnotationAssertion(Annotation( "ChEBI") "DCP") AnnotationAssertion(Annotation( "ChemIDplus") "Di-n-hexadecyl phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dicetyl phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dicetylphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dicetylphosphoric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Dihexadecyl hydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dihexadecyl phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid dihexadecyl ester") AnnotationAssertion(Annotation( "ChEBI") "dipalmityl hydrogen phosphate") AnnotationAssertion(Annotation( "ChEBI") "dipalmityl phosphate") AnnotationAssertion( "CHEBI:60424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicetyl hydrogen phosphate") SubClassOf( ) # Class: (Isopropamide) AnnotationAssertion( "+1") AnnotationAssertion( "C23H33N2O") AnnotationAssertion( "InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1") AnnotationAssertion( "JTPUMZTWMWIVPA-UHFFFAOYSA-O") AnnotationAssertion( "353.522") AnnotationAssertion( "353.25874") AnnotationAssertion( "CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7492-32-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1500") AnnotationAssertion( "HMDB:HMDB0015562") AnnotationAssertion( "KEGG:C07055") AnnotationAssertion( "LINCS:LSM-6549") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isopropamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "isopropamid") AnnotationAssertion(Annotation( "DrugCentral") "isopropamide bromide") AnnotationAssertion(Annotation( "DrugCentral") "isopropamide iodide") AnnotationAssertion( "CHEBI:6043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isopropamide") SubClassOf( ) # Class: (1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid) AnnotationAssertion( "Ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.") AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2O2") AnnotationAssertion( "InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1") AnnotationAssertion( "RGYCCBLTSWHXIS-SECBINFHSA-N") AnnotationAssertion( "216.23590") AnnotationAssertion( "216.08988") AnnotationAssertion( "C[C@H](c1ccccc1)n1cncc1C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid") AnnotationAssertion( "CHEBI:60458") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid") SubClassOf( ) # Class: (peptide zwitterion) AnnotationAssertion( "Zwitterionic form of any peptide where, in general, the amino terminus is positively charged and the carboxy terminus is negatively charged.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R(C2H2NOR)n") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a peptide") AnnotationAssertion(Annotation( "ChEBI") "peptide zwitterions") AnnotationAssertion( "CHEBI:60466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptide zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indole alkaloid cation) AnnotationAssertion( "Any cation arising from protonation of at least one of the amino functions in an indole alkaloid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indole alkaloid cations") AnnotationAssertion( "CHEBI:60521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole alkaloid cation") SubClassOf( ) SubClassOf( ) # Class: (ergoline alkaloid) AnnotationAssertion( "One of a class of naturally occurring alkaloids with a structure based on that of ergoline.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ergoline alkaloids") AnnotationAssertion( "CHEBI:60529") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergoline alkaloid") SubClassOf( ) # Class: (flavin(1-)) AnnotationAssertion( "Flavin protonated to pH 7.3") AnnotationAssertion( "-1") AnnotationAssertion( "C12H8N4O2R") AnnotationAssertion( "240.21750") AnnotationAssertion( "240.06473") AnnotationAssertion( "Cc1cc2nc3c(nc(=O)[n-]c3=O)n([*])c2cc1C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an oxidized flavin") AnnotationAssertion( "CHEBI:60531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (felypressin) AnnotationAssertion( "A synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl, and glycinamide residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth.") AnnotationAssertion( "0") AnnotationAssertion( "C46H65N13O11S2") AnnotationAssertion( "InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1") AnnotationAssertion( "SFKQVVDKFKYTNA-DZCXQCEKSA-N") AnnotationAssertion( "1040.21900") AnnotationAssertion( "1039.43679") AnnotationAssertion( "NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-59-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:56-59-7") AnnotationAssertion( "DrugBank:DB00093") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4910") AnnotationAssertion( "KEGG:D04137") AnnotationAssertion( "Patent:GB928607") AnnotationAssertion( "Patent:US3232923") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13260124") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-lysylglycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(L-phenylalanine)-8-L-lysinevasopressin") AnnotationAssertion(Annotation( "ChemIDplus") "L-cysteinyl-L-phenylalanyl-L-phenylalanyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-lysylglycinamide cyclic (1-6)disulfide") AnnotationAssertion(Annotation( "ChEBI") "PLV-2") AnnotationAssertion(Annotation( "ChEBI") "Phe(2)-Lys(8)-vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felipresina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felypressin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felypressine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "felypressinum") AnnotationAssertion( "CHEBI:60564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "felypressin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fenoprofen(1-)) AnnotationAssertion( "The conjugate base of fenoprofen.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H13O3") AnnotationAssertion( "InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1") AnnotationAssertion( "RDJGLLICXDHJDY-UHFFFAOYSA-M") AnnotationAssertion( "241.26190") AnnotationAssertion( "241.08702") AnnotationAssertion( "CC(C([O-])=O)c1cccc(Oc2ccccc2)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3-phenoxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-(3-phenoxyphenyl)propionate") AnnotationAssertion(Annotation( "ChEBI") "(+-)-m-phenoxyhydratropate") AnnotationAssertion(Annotation( "ChEBI") "2-(3-phenoxyphenyl)propionate") AnnotationAssertion(Annotation( "ChEBI") "2-(m-phenoxyphenyl)propionate") AnnotationAssertion(Annotation( "ChEBI") "alpha-(m-phenoxyphenyl)propionate") AnnotationAssertion(Annotation( "ChEBI") "alpha-methyl-3-phenoxybenzeneacetate") AnnotationAssertion( "CHEBI:60566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenoprofen(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,6-diamino-10-methylacridinium) AnnotationAssertion( "The cation obtained from 3,6-diaminoacridine by methylation of the nitrogen at position 10.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H14N3") AnnotationAssertion( "InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1") AnnotationAssertion( "XSIOKTWDEOJMGG-UHFFFAOYSA-O") AnnotationAssertion( "224.28110") AnnotationAssertion( "224.11822") AnnotationAssertion( "C[n+]1c2cc(N)ccc2cc2ccc(N)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:837-73-0") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3553796") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,6-diamino-10-methylacridine") AnnotationAssertion( "CHEBI:60585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,6-diamino-10-methylacridinium") SubClassOf( ) # Class: (opioid agent) AnnotationAssertion( "Any agent that acts on an opioid receptor or affects the life cycle of an opioid transmitter.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "opioid agents") AnnotationAssertion( "CHEBI:60598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "opioid agent") SubClassOf( ) # Class: (mu-opioid agent) AnnotationAssertion( "Any agent that acts on a mu-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mu-opioid agents") AnnotationAssertion( "CHEBI:60599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mu-opioid agent") SubClassOf( ) # Class: (Isosorbide) AnnotationAssertion( "0") AnnotationAssertion( "C6H10O4") AnnotationAssertion( "InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1") AnnotationAssertion( "KLDXJTOLSGUMSJ-JGWLITMVSA-N") AnnotationAssertion( "146.141") AnnotationAssertion( "146.05791") AnnotationAssertion( "O1C[C@@H]([C@]2(OC[C@H]([C@@]12[H])O)[H])O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:652-67-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1501") AnnotationAssertion( "KEGG:D00347") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isosorbide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+)-D-Isosorbide") AnnotationAssertion(Annotation( "DrugCentral") "isobide") AnnotationAssertion( "CHEBI:6060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isosorbide") SubClassOf( ) # Class: (delta-opioid agent) AnnotationAssertion( "Any agent that acts on a delta-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "delta-opioid agents") AnnotationAssertion( "CHEBI:60601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-opioid agent") SubClassOf( ) # Class: (kappa-opioid agent) AnnotationAssertion( "Any agent that acts on a kappa-opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "kappa-opioid agents") AnnotationAssertion( "CHEBI:60603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kappa-opioid agent") SubClassOf( ) # Class: (opioid receptor antagonist) AnnotationAssertion( "An agent that binds to but does not activate an opioid receptor thereby blocking the actions of endogenous or exogenous opioid receptor agonists.") AnnotationAssertion( "Wikipedia:Opioid_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "opiate antagonist") AnnotationAssertion(Annotation( "ChEBI") "opiate antagonists") AnnotationAssertion(Annotation( "ChEBI") "opioid antagonist") AnnotationAssertion(Annotation( "ChEBI") "opioid antagonists") AnnotationAssertion(Annotation( "ChEBI") "opioid receptor antagonists") AnnotationAssertion( "CHEBI:60605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "opioid receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (opioid receptor agonist) AnnotationAssertion( "An agent that selectively binds to and activates an opioid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "opiate agonist") AnnotationAssertion(Annotation( "ChEBI") "opiate agonists") AnnotationAssertion(Annotation( "ChEBI") "opioid agonist") AnnotationAssertion(Annotation( "ChEBI") "opioid agonists") AnnotationAssertion(Annotation( "ChEBI") "opioid receptor agonists") AnnotationAssertion( "CHEBI:60606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "opioid receptor agonist") SubClassOf( ) SubClassOf( ) # Class: (isosorbide dinitrate) AnnotationAssertion( "0") AnnotationAssertion( "C6H8N2O8") AnnotationAssertion( "InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1") AnnotationAssertion( "MOYKHGMNXAOIAT-JGWLITMVSA-N") AnnotationAssertion( "236.13640") AnnotationAssertion( "236.02807") AnnotationAssertion( "[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88225") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87-33-2") AnnotationAssertion( "DrugBank:DB00883") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1505") AnnotationAssertion( "KEGG:C07456") AnnotationAssertion( "KEGG:D00516") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isosorbide dinitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4:3,6-Dianhydrosorbitol 2,5-dinitrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Carvasin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cedocard Retard") AnnotationAssertion(Annotation( "ChemIDplus") "D-Isosorbide dinitrate") AnnotationAssertion(Annotation( "ChemIDplus") "Dianhydrosorbitol 2,5-dinitrate") AnnotationAssertion(Annotation( "ChemIDplus") "Dinitroisosorbide") AnnotationAssertion(Annotation( "ChemIDplus") "Dinitrosorbide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Flindix") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Isoket") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Isorbid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Isordil") AnnotationAssertion(Annotation( "ChemIDplus") "Isosorbide 2,5-dinitrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nitrosorbide") AnnotationAssertion(Annotation( "DrugBank") "Sorbide nitrate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sorbidilat") AnnotationAssertion(Annotation( "DrugBank") "Sorbidnitrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dinitrate d'isosorbide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dinitrato de isosorbida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isosorbide dinitrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isosorbidi dinitras") AnnotationAssertion( "CHEBI:6061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isosorbide dinitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (delta-amino acid ester) AnnotationAssertion( "Any ester of a delta-amino acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "delta-amino acid esters") AnnotationAssertion(Annotation( "ChEBI") "delta-amino ester") AnnotationAssertion(Annotation( "ChEBI") "delta-amino esters") AnnotationAssertion( "CHEBI:60638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-amino acid ester") SubClassOf( ) SubClassOf( ) # Class: (NMDA receptor antagonist) AnnotationAssertion( "Any substance that inhibits the action of N-methyl-D-aspartate (NMDA) receptors. They tend to induce a state known as dissociative anesthesia, marked by catalepsy, amnesia, and analgesia, while side effects can include hallucinations, nightmares, and confusion. Due to their psychotomimetic effects, many NMDA receptor antagonists are used as recreational drugs.") AnnotationAssertion( "CHEBI:60797") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-methyl-D-aspartate receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "N-methyl-D-aspartate receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "NMDA receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "NMDAR antagonist") AnnotationAssertion(Annotation( "ChEBI") "NMDAR antagonists") AnnotationAssertion( "CHEBI:60643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NMDA receptor antagonist") SubClassOf( ) # Class: (bridged diphenyl antifungal agent) AnnotationAssertion( "Any organic aromatic compound containing two phenyl (or substituted phenyl) groups attached to a single carbon or heteroatom and which has significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bridged diphenyl antifungal agents") AnnotationAssertion( "CHEBI:60644") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bridged diphenyl antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (porfimer) AnnotationAssertion( "The purified component of haematoporphyrin derivative, it consists of a mixture of oligomeric porphyrins formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2.") AnnotationAssertion( "0") AnnotationAssertion( "(C32H33N4O4R)0-6.C64H68N8O9R2") AnnotationAssertion( "0.0") AnnotationAssertion( "0.0") AnnotationAssertion( "DrugBank:DB00707") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11092519") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "dihematoporphyrin ether") AnnotationAssertion( "CHEBI:60652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "porfimer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valproate) AnnotationAssertion( "A branched-chain saturated fatty acid anion that is the conjugate base of valproic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H15O2") AnnotationAssertion( "InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1") AnnotationAssertion( "NIJJYAXOARWZEE-UHFFFAOYSA-M") AnnotationAssertion( "143.20350") AnnotationAssertion( "143.10775") AnnotationAssertion( "CCCC(CCC)C([O-])=O") AnnotationAssertion( "CHEBI:68615") AnnotationAssertion( "LINCS:LSM-6363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16012283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20633966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21161183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21167688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21243535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21454832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21459656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21472635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21593515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21629819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21767635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8681902") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-propylpentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-propylvalerate") AnnotationAssertion(Annotation( "ChEBI") "dipropylacetate") AnnotationAssertion( "CHEBI:60654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valproate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostaglandin E2(1-)) AnnotationAssertion( "The conjugate base of prostaglandin E2; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H31O5") AnnotationAssertion( "InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1") AnnotationAssertion( "XEYBRNLFEZDVAW-ARSRFYASSA-M") AnnotationAssertion( "351.45710") AnnotationAssertion( "351.21770") AnnotationAssertion( "CCCCC[C@H](O)\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1C\\C=C/CCCC([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8364130") AnnotationAssertion( "MetaCyc:5Z13E-15S-1115-DIHYDROXY-9-OXOPROS") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "prostaglandin E2") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin E2 anion") AnnotationAssertion( "CHEBI:606564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin E2(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isotretinoin) AnnotationAssertion( "A retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-") AnnotationAssertion( "SHGAZHPCJJPHSC-XFYACQKRSA-N") AnnotationAssertion( "300.43512") AnnotationAssertion( "300.20893") AnnotationAssertion( "CC(\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\\C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1885770") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4759-48-2") AnnotationAssertion( "DrugBank:DB00982") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1508") AnnotationAssertion( "HMDB:HMDB0006219") AnnotationAssertion( "KEGG:D00348") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR01090021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11606947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11866680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15304471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18077132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18788179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19568610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20482692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23676507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9807973") AnnotationAssertion( "Patent:EP111325") AnnotationAssertion( "Patent:US4556518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1885770") AnnotationAssertion( "Wikipedia:Isotretinoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z,4E6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "JCBN") "(7E,9E,11E,13Z)-retinoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "13-RA") AnnotationAssertion(Annotation( "ChemIDplus") "13-cis-Vitamin A acid") AnnotationAssertion(Annotation( "JCBN") "13-cis-retinoic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Accutane") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Amnesteem") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Claravis") AnnotationAssertion(Annotation( "ChemIDplus") "Neovitamin A acid") AnnotationAssertion(Annotation( "ChEBI") "cis-RA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isotretinoin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "isotretinoina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "isotretinoine") AnnotationAssertion(Annotation( "ChemIDplus") "isotretinoino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isotretinoinum") AnnotationAssertion( "CHEBI:6067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isotretinoin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen-containing fatty acid) AnnotationAssertion( "Any fatty acid containing nitrogen as either a substituent or a replacement for a methylene carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-containing fatty acid") AnnotationAssertion(Annotation( "ChEBI") "N-containing fatty acids") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing fatty acids") AnnotationAssertion( "CHEBI:60690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen-containing fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium silicate) AnnotationAssertion( "An inorganic sodium salt having silicate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "Na2O3Si") AnnotationAssertion( "InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2") AnnotationAssertion( "NTHWMYGWWRZVTN-UHFFFAOYSA-N") AnnotationAssertion( "122.06320") AnnotationAssertion( "121.94121") AnnotationAssertion( "[Na+].[Na+].[O-][Si]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1344-09-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8991630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343143") AnnotationAssertion( "Wikipedia:Sodium_silicate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium oxosilanediolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium polysilicate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium sesquisilicate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium silicate glass") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium siliconate") AnnotationAssertion(Annotation( "ChEBI") "sodium metasilicate") AnnotationAssertion( "CHEBI:60720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium silicate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Isradipine) AnnotationAssertion( "0") AnnotationAssertion( "C19H21N3O5") AnnotationAssertion( "InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3") AnnotationAssertion( "HMJIYCCIJYRONP-UHFFFAOYSA-N") AnnotationAssertion( "371.388") AnnotationAssertion( "371.14812") AnnotationAssertion( "CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC") AnnotationAssertion( "CHEBI:91953") AnnotationAssertion(Annotation( "DrugCentral") "CAS:75695-93-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75695-93-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1511") AnnotationAssertion( "HMDB:HMDB0014415") AnnotationAssertion( "KEGG:D00349") AnnotationAssertion( "LINCS:LSM-1897") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Isradipine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DynaCirc (TN)") AnnotationAssertion(Annotation( "DrugCentral") "dynacrine") AnnotationAssertion(Annotation( "DrugCentral") "isradipin") AnnotationAssertion(Annotation( "DrugCentral") "isrodipine") AnnotationAssertion( "CHEBI:6073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Isradipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (itraconazole) AnnotationAssertion( "An N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis.") AnnotationAssertion( "0") AnnotationAssertion( "C35H38Cl2N8O4") AnnotationAssertion( "InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1") AnnotationAssertion( "VHVPQPYKVGDNFY-ZPGVKDDISA-N") AnnotationAssertion( "705.63300") AnnotationAssertion( "704.23931") AnnotationAssertion( "CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84625-61-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:84625-61-6") AnnotationAssertion( "DrugBank:DB01167") AnnotationAssertion( "KEGG:D00350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11219548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11403818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11422002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15521894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19025521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20400651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25326091") AnnotationAssertion( "Patent:EP6711") AnnotationAssertion( "Patent:US4267179") AnnotationAssertion( "VSDB:1853") AnnotationAssertion( "Wikipedia:Itraconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one") AnnotationAssertion(Annotation( "KEGG_DRUG") "Itraconazole") AnnotationAssertion(Annotation( "UniProt") "itraconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Itrizole (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "Oriconazole") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sporanox (TN)") AnnotationAssertion( "CHEBI:6076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "itraconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (floxuridine) AnnotationAssertion( "A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11FN2O5") AnnotationAssertion( "InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1") AnnotationAssertion( "ODKNJVUHOIMIIZ-RRKCRQDMSA-N") AnnotationAssertion( "246.19240") AnnotationAssertion( "246.06520") AnnotationAssertion( "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-91-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-91-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:50-91-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-91-9") AnnotationAssertion( "DrugBank:DB00322") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1184") AnnotationAssertion( "HMDB:HMDB0014467") AnnotationAssertion( "KEGG:C11736") AnnotationAssertion( "KEGG:D04197") AnnotationAssertion( "LINCS:LSM-5588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12520460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19744858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19917528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20218622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20363130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20391188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3950402") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:90221") AnnotationAssertion( "Wikipedia:Floxuridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-fluoro-2'-deoxyuridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Floxuridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Deoxy-beta-D-ribofuranosyl)-5-fluorouracil") AnnotationAssertion(Annotation( "ChemIDplus") "1-beta-D-2'-Deoxyribofuranosyl-5-flurouracil") AnnotationAssertion(Annotation( "ChemIDplus") "1beta-D-2'-Deoxyribofuranosyl-5-flurouracil") AnnotationAssertion(Annotation( "ChemIDplus") "2'-Deoxy-5-fluorouridine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluoro-2-desoxyuridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Fluorodeoxyuridine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluorouracil 2'-deoxyriboside") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-Fluorouracil deoxyriboside") AnnotationAssertion(Annotation( "ChEBI") "5-fluoro-2'-deoxyuridine") AnnotationAssertion(Annotation( "DrugBank") "5FDU") AnnotationAssertion(Annotation( "DrugBank") "Deoxyfluorouridine") AnnotationAssertion(Annotation( "ChEBI") "FdU") AnnotationAssertion(Annotation( "ChemIDplus") "Floxuridin") AnnotationAssertion(Annotation( "DrugBank") "Fluorodeoxyuridine") AnnotationAssertion(Annotation( "DrugBank") "Fluoruridine Deoxyribose") AnnotationAssertion(Annotation( "ChemIDplus") "Fluoruridine deoxyribose") AnnotationAssertion(Annotation( "ChemIDplus") "beta-5-Fluoro-2'-deoxyuridine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "floxiridina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "floxuridine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "floxuridinum") AnnotationAssertion( "CHEBI:60761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "floxuridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (porfimer anion) AnnotationAssertion( "The anion resulting from the removal of a proton from evry carboxylic acid group of porfimer, a mixture of oligomers formed by ether and ester linkages of up to eight porphyrin units (n = 0-6), where R = CH(OH)Me and/or CH=CH2.") AnnotationAssertion( "-5") AnnotationAssertion( "(C32H32N4O4R)0-6.C64H64N8O9R2") AnnotationAssertion( "0.0") AnnotationAssertion( "0.0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "porfimer anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid) AnnotationAssertion( "The 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C41H42N4O8") AnnotationAssertion( "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m0/s1") AnnotationAssertion( "ZCQHFRFEJXRZDF-YWANUUMDSA-N") AnnotationAssertion( "718.79420") AnnotationAssertion( "718.30026") AnnotationAssertion( "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester") AnnotationAssertion(Annotation( "IUPAC") "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid") AnnotationAssertion( "CHEBI:60775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid) AnnotationAssertion( "The 2(1),2(2),17-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C41H42N4O8") AnnotationAssertion( "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,33-18-,34-17-,35-19-/t38-,41+/m1/s1") AnnotationAssertion( "ZCQHFRFEJXRZDF-BMADBYGRSA-N") AnnotationAssertion( "718.79420") AnnotationAssertion( "718.30026") AnnotationAssertion( "COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@H](C(=O)OC)[C@]31C)C(=O)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester") AnnotationAssertion(Annotation( "IUPAC") "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid") AnnotationAssertion( "CHEBI:60776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid) AnnotationAssertion( "The 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C41H42N4O8") AnnotationAssertion( "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m0/s1") AnnotationAssertion( "MNCZEEFHIBYYSK-SUPIZNKRSA-N") AnnotationAssertion( "718.79420") AnnotationAssertion( "718.30026") AnnotationAssertion( "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@]1(C)[C@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester") AnnotationAssertion(Annotation( "IUPAC") "3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid") AnnotationAssertion( "CHEBI:60778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,2(1)S)8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid) AnnotationAssertion( "The 2(1),2(2),13-trimethyl ester of (2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C41H42N4O8") AnnotationAssertion( "InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,43,45H,1,11-12,14-15H2,2-8H3,(H,46,47)/b31-16-,32-18-,34-17-,35-19-/t38-,41+/m1/s1") AnnotationAssertion( "MNCZEEFHIBYYSK-SFOJKEPJSA-N") AnnotationAssertion( "718.79420") AnnotationAssertion( "718.30026") AnnotationAssertion( "COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(O)=O)c5C)[C@@]1(C)[C@@H](C(=O)OC)C(=CC=C41)C(=O)OC)c(C)c3C=C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4R,4aS)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 13-methyl ester") AnnotationAssertion(Annotation( "IUPAC") "3-[(1Z,6Z,12Z,17Z,23R,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-9-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-5-yl]propanoic acid") AnnotationAssertion( "CHEBI:60779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ivermectin) AnnotationAssertion( "A mixture consisting of >= 90% 22,23-dihydroavermectin B1a (R = Me) and <= 10% 22,23-dihydroavermectin B1b (R = H). A semi-synthetic derivative of abamectin, it is used as a broad-spectrum antiparasite medication, particularly against worms (except tapeworms), although it is also effective against most mites and some lice.") AnnotationAssertion( "0") AnnotationAssertion( "C47H71O14R") AnnotationAssertion( "C48H74O14.C47H72O14") AnnotationAssertion( "860.060") AnnotationAssertion( "859.48438") AnnotationAssertion( "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)C[*])O2)[C@]34O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70288-86-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:70288-86-7") AnnotationAssertion( "Chemspider:7988461") AnnotationAssertion( "DrugBank:DB00602") AnnotationAssertion( "KEGG:D00804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15078277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18718154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21824728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21831526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22047763") AnnotationAssertion( "Patent:US4199569") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:ivermectin") AnnotationAssertion( "VSDB:1455") AnnotationAssertion( "Wikipedia:Ivermectin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ivermax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ivomec") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mectizan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Noromectin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Privermectin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Sklice") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Stromectol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Vetrimec") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Zimecterin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ivermectin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ivermectine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ivermectino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ivermectinum") AnnotationAssertion( "CHEBI:6078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ivermectin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid) AnnotationAssertion( "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2R,2(1)S-enantiomer).") AnnotationAssertion( "0") AnnotationAssertion( "C38H36N4O8") AnnotationAssertion( "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m0/s1") AnnotationAssertion( "DOYFLSPMQPPZHQ-SMIRBHDGSA-N") AnnotationAssertion( "676.71440") AnnotationAssertion( "676.25331") AnnotationAssertion( "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@]1(C)[C@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1Z,6Z,12Z,17Z,19R,20S)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(4S,4aR)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid") AnnotationAssertion( "CHEBI:60780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid) AnnotationAssertion( "2,2(1)-Dihydrobenzo[b]porphyrin-13,17-dipropanoic acid substituted by carboxy groups at positions 2(1) and 2(2), an ethenyl group at position 8, and methyl groups at positions 2, 7, 12 and 18 (the 2S,2(1)R-enantiomer).") AnnotationAssertion( "0") AnnotationAssertion( "C38H36N4O8") AnnotationAssertion( "InChI=1S/C38H36N4O8/c1-6-20-17(2)26-14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-27-19(4)22(9-12-34(45)46)30(41-27)15-29-21(8-11-33(43)44)18(3)25(40-29)13-28(20)39-26/h6-7,10,13-16,35,40,42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b28-13-,30-15-,31-14-,32-16-/t35-,38+/m1/s1") AnnotationAssertion( "DOYFLSPMQPPZHQ-QMTPWJOESA-N") AnnotationAssertion( "676.71440") AnnotationAssertion( "676.25331") AnnotationAssertion( "Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)[C@@H](C(O)=O)C(=CC=C51)C(O)=O)c(C)c4C=C)c(C)c3CCC(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1Z,6Z,12Z,17Z,19S,20R)-10,14-bis(2-carboxyethyl)-5-ethenyl-4,9,15,19-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).1(13,16).0(19,24)]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,21,23-dodecaene-20,21-dicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(4R,4aS)-3,4-dicarboxy-18-ethenyl-4,4a-dihydro-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid") AnnotationAssertion( "CHEBI:60781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,2(1)R)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluprostenol) AnnotationAssertion( "An organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea.") AnnotationAssertion( "0") AnnotationAssertion( "C23H29F3O6") AnnotationAssertion( "InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1") AnnotationAssertion( "WWSWYXNVCBLWNZ-QIZQQNKQSA-N") AnnotationAssertion( "458.46800") AnnotationAssertion( "458.19162") AnnotationAssertion( "O[C@@H](COc1cccc(c1)C(F)(F)F)\\C=C\\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:40666-16-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11832489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11929662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:550147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6090118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6911921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6916556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:941381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:951924") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8368795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "EINECS 255-029-3") AnnotationAssertion(Annotation( "ChemIDplus") "ICI 81,008") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluprostenol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fluprostenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fluprostenolum") AnnotationAssertion(Annotation( "ChEBI") "travoprost acid") AnnotationAssertion(Annotation( "ChEBI") "travoprost free acid") AnnotationAssertion( "CHEBI:60782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluprostenol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside analogue) AnnotationAssertion( "An analogue of a nucleoside, being an N-glycosyl compound in which the nitrogen-containing moiety is a modified nucleotide base. They are commonly used as antiviral products to prevent viral replication in infected cells.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nucleoside analogues") AnnotationAssertion( "CHEBI:60783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside analogue") SubClassOf( ) # Class: (dextrobupivacaine) AnnotationAssertion( "The (R)-(+)-enantiomer of bupivacaine.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1") AnnotationAssertion( "LEBVLXFERQHONN-MRXNPFEDSA-N") AnnotationAssertion( "288.42770") AnnotationAssertion( "288.22016") AnnotationAssertion( "CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27262-45-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14556128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16471103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16732097") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5382239") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "(R)-bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "D-(+)-1-butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChemIDplus") "D-(+)-bupivacaine") AnnotationAssertion(Annotation( "ChEBI") "D-1-butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChEBI") "D-bupivacaine") AnnotationAssertion( "CHEBI:60790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextrobupivacaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methohexital(1-)) AnnotationAssertion( "The anion resulting from the removal of a proton from the N(3) position of methohexital.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H17N2O3") AnnotationAssertion( "InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1") AnnotationAssertion( "NZXKDOXHBHYTKP-UHFFFAOYSA-M") AnnotationAssertion( "261.29640") AnnotationAssertion( "261.12447") AnnotationAssertion( "CCC#CC(C)C1(CC=C)C(=O)N=C([O-])N(C)C1=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(hex-3-yn-2-yl)-1-methyl-4,6-dioxo-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methohexital anion") AnnotationAssertion( "CHEBI:60792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methohexital(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (excitatory amino acid antagonist) AnnotationAssertion( "Any substance which inhibits the action of receptors for excitatory amino acids.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EAA receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "EAA receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid antagonists") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino acid receptor antagonists") AnnotationAssertion( "CHEBI:60798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "excitatory amino acid antagonist") SubClassOf( ) # Class: (esketamine) AnnotationAssertion( "The S- (more active) enantiomer of ketamine.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16ClNO") AnnotationAssertion( "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1") AnnotationAssertion( "YQEZLKZALYSWHR-ZDUSSCGKSA-N") AnnotationAssertion( "237.72500") AnnotationAssertion( "237.09204") AnnotationAssertion( "CN[C@@]1(CCCCC1=O)c1ccccc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33643-46-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:33643-46-8") AnnotationAssertion( "DrugBank:DB01221") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4468") AnnotationAssertion( "KEGG:D07283") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4295313") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-ketamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-ketamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-ketamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "esketamine") AnnotationAssertion( "CHEBI:60799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esketamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ropivacaine) AnnotationAssertion( "The piperidinecarboxamide obtained by the formal condensation of N-propylpipecolic acid and 2,6-dimethylaniline.") AnnotationAssertion( "0") AnnotationAssertion( "C17H26N2O") AnnotationAssertion( "InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)") AnnotationAssertion( "ZKMNUMMKYBVTFN-UHFFFAOYSA-N") AnnotationAssertion( "274.40110") AnnotationAssertion( "274.20451") AnnotationAssertion( "CCCN1CCCCC1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:253266") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-ropivacaine") AnnotationAssertion(Annotation( "ChEBI") "1-propyl-2',6'-dimethyl-2-piperidylcarboxyanilide") AnnotationAssertion(Annotation( "ChEBI") "1-propyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChEBI") "DL-ropivacaine") AnnotationAssertion(Annotation( "ChEBI") "N-n-propylpipecolic acid-2,6-xylidide") AnnotationAssertion(Annotation( "ChEBI") "rac-ropivacaine") AnnotationAssertion(Annotation( "ChEBI") "racemic ropivacaine") AnnotationAssertion( "CHEBI:60802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ropivacaine") SubClassOf( ) # Class: (anaesthesia adjuvant) AnnotationAssertion( "Any substance that possesses little anaesthetic effect by itself, but which enhances or potentiates the anaesthetic action of other drugs when given at the same time.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anaesthesia adjuvants") AnnotationAssertion(Annotation( "ChEBI") "anaesthestic adjuvant") AnnotationAssertion(Annotation( "ChEBI") "anaesthestic adjuvants") AnnotationAssertion( "CHEBI:60807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anaesthesia adjuvant") SubClassOf( ) # Class: (adjuvant) AnnotationAssertion( "Any pharmacological or immunological agent that modifies the effect of other agents such as drugs or vaccines while having few if any direct effects when given by itself.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adjuvants") AnnotationAssertion( "CHEBI:60809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adjuvant") SubClassOf( ) # Class: (secobarbital (1-)) AnnotationAssertion( "The anion obtained by removal of a proton from one of the nitrogens of secobarbital.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)tetrahydro-2H-pyrimidin-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secobarbital anion") AnnotationAssertion( "CHEBI:60810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secobarbital (1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tubulin modulator) AnnotationAssertion( "Any substance that interacts with tubulin to inhibit or promote polymerisation of microtubules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tubulin modulators") AnnotationAssertion( "CHEBI:60832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tubulin modulator") SubClassOf( ) # Class: (leucoanthocyanidin) AnnotationAssertion( "A hydroxyflavan with hydroxy groups at positions 3 and 4. Further oxygenation may be present at other ring positions. They are considered as derivatives of anthocyanidin and hence are termed leucoanthocyanidin.") AnnotationAssertion( "0") AnnotationAssertion( "C15H5O3R9") AnnotationAssertion( "233.19840") AnnotationAssertion( "233.02387") AnnotationAssertion( "OC1C(O)c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*]") AnnotationAssertion( "Wikipedia:Leucoanthocyanidin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "3,4-dihydroxyflavan") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydroxyflavans") AnnotationAssertion(Annotation( "ChEBI") "flavan-3,4-diol") AnnotationAssertion(Annotation( "ChEBI") "flavan-3,4-diols") AnnotationAssertion(Annotation( "ChEBI") "leucoanthocyanidins") AnnotationAssertion( "CHEBI:60835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leucoanthocyanidin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (enfuvirtide) AnnotationAssertion( "A synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes.") AnnotationAssertion( "0") AnnotationAssertion( "C204H301N51O64") AnnotationAssertion( "InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-59-152(207)263)173(288)226-126(53-63-159(270)271)176(291)222-120(43-31-33-69-205)172(287)244-144(83-156(211)267)192(307)231-127(54-64-160(272)273)177(292)225-123(50-60-153(208)264)174(289)227-128(55-65-161(274)275)180(295)235-134(72-97(5)6)185(300)237-133(71-96(3)4)184(299)230-129(56-66-162(276)277)181(296)236-135(73-98(7)8)187(302)247-147(86-165(282)283)194(309)223-121(44-32-34-70-206)171(286)241-140(79-109-87-216-117-40-28-25-37-114(109)117)183(298)220-104(17)170(285)249-148(91-256)199(314)238-136(74-99(9)10)186(301)242-142(81-111-89-218-119-42-30-27-39-116(111)119)189(304)246-146(85-158(213)269)193(308)243-141(80-110-88-217-118-41-29-26-38-115(110)118)188(303)234-132(169(214)284)77-107-35-23-22-24-36-107/h22-30,35-42,45-48,87-90,95-105,120-151,166-168,216-218,256-260,262H,20-21,31-34,43-44,49-86,91-94,205-206H2,1-19H3,(H2,207,263)(H2,208,264)(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,284)(H,215,219)(H,220,298)(H,221,261)(H,222,291)(H,223,309)(H,224,290)(H,225,292)(H,226,288)(H,227,289)(H,228,293)(H,229,306)(H,230,299)(H,231,307)(H,232,313)(H,233,317)(H,234,303)(H,235,295)(H,236,296)(H,237,300)(H,238,314)(H,239,315)(H,240,316)(H,241,286)(H,242,301)(H,243,308)(H,244,287)(H,245,294)(H,246,304)(H,247,302)(H,248,318)(H,249,285)(H,250,297)(H,251,305)(H,252,319)(H,253,310)(H,254,311)(H,255,312)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)/t102-,103-,104-,105+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,166-,167-,168-/m0/s1") AnnotationAssertion( "PEASPLKKXBYDKL-FXEVSJAOSA-N") AnnotationAssertion( "4491.87600") AnnotationAssertion( "4489.18664") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11023586") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:11360774") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8758835") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9384544") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:9612670") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:159519-65-0") AnnotationAssertion( "DrugBank:DB00109") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1010") AnnotationAssertion( "KEGG:D02499") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17485501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion( "Patent:US5464933") AnnotationAssertion( "Patent:WO9428920") AnnotationAssertion( "Wikipedia:Enfuvirtide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyl-L-tyrosyl-L-threonyl-L-seryl-L-leucyl-L-isoleucyl-L-histidyl-L-seryl-L-leucyl-L-isoleucyl-L-alpha-glutamyl-L-alpha-glutamyl-L-seryl-L-glutaminyl-L-asparaginyl-L-glutaminyl-L-glutaminyl-L-alpha-glutamyl-L-lysyl-L-asparaginyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-leucyl-L-leucyl-L-alpha-glutamyl-L-leucyl-L-alpha-aspartyl-L-lysyl-L-tryptophyl-L-alanyl-L-seryl-L-leucyl-L-tryptophyl-L-asparaginyl-L-tryptophyl-L-phenylalaninamide") AnnotationAssertion(Annotation( "ChEMBL") "enfuvirtide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ac-YTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWF-NH2") AnnotationAssertion(Annotation( "ChEBI") "AcTyrThrSerLeuIleHisSerLeuIleGluGluSerGlnAsnGlnGlnGluLysAsnGluGlnGluLeuLeuGluLeuAspLysTrpAlaSerLeuTrpAsnTrpPheNH2") AnnotationAssertion(Annotation( "ChemIDplus") "T 20") AnnotationAssertion(Annotation( "ChemIDplus") "pentafuside") AnnotationAssertion( "CHEBI:608828") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enfuvirtide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyamino carboxylic acid) AnnotationAssertion( "An amino acid containing one or more nitrogen atoms connected through carbon atoms to one or more carboxy groups.") AnnotationAssertion( "Wikipedia:Aminopolycarboxylic_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminopolycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "aminopolycarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "complexone") AnnotationAssertion(Annotation( "ChEBI") "complexones") AnnotationAssertion(Annotation( "ChEBI") "polyamino carboxylic acids") AnnotationAssertion( "CHEBI:60892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyamino carboxylic acid") SubClassOf( ) # Class: (D-alpha-amino acid anion) AnnotationAssertion( "Any alpha-amino acid anion in which the parent amino acid has D-configuration.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3NO2R") AnnotationAssertion( "73.051") AnnotationAssertion( "73.01638") AnnotationAssertion( "[C@@H](C(=O)[O-])(N)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-amino acid anions") AnnotationAssertion(Annotation( "ChEBI") "D-alpha-amino carboxylate") AnnotationAssertion( "CHEBI:60895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-alpha-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (racemate) AnnotationAssertion( "A racemate is an equimolar mixture of a pair of enantiomers.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "melange racemique") AnnotationAssertion(Annotation( "ChEBI") "racemates") AnnotationAssertion(Annotation( "ChEBI") "racemic mixture") AnnotationAssertion( "CHEBI:60911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "racemate") SubClassOf( ) # Class: (diastereoisomeric mixture) AnnotationAssertion( "A mixture composed of two or more diastereoisomers (stereoisomers not related as mirror images).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diastereomeric mixture") AnnotationAssertion( "CHEBI:60915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diastereoisomeric mixture") SubClassOf( ) # Class: ((2R,3S,2'R)-nadolol) AnnotationAssertion( "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO4") AnnotationAssertion( "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m1/s1") AnnotationAssertion( "VWPOSFSPZNDTMJ-YUELXQCFSA-N") AnnotationAssertion( "309.40060") AnnotationAssertion( "309.19401") AnnotationAssertion( "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20945127") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7518264") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,3S,2'R)-nadolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,3R,2'S)-nadolol) AnnotationAssertion( "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO4") AnnotationAssertion( "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14-,15+/m0/s1") AnnotationAssertion( "VWPOSFSPZNDTMJ-AEGPPILISA-N") AnnotationAssertion( "309.40060") AnnotationAssertion( "309.19401") AnnotationAssertion( "CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54933-35-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7518265") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "SQ 12150") AnnotationAssertion( "CHEBI:60918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,3R,2'S)-nadolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,3R,2'R)-nadolol) AnnotationAssertion( "An aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6S,7R)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO4") AnnotationAssertion( "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m1/s1") AnnotationAssertion( "VWPOSFSPZNDTMJ-VHDGCEQUSA-N") AnnotationAssertion( "309.40060") AnnotationAssertion( "309.19401") AnnotationAssertion( "CC(C)(C)NC[C@@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7518267") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3R)-5-{[(2R)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,3R,2'R)-nadolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2R,3S,2'S)-nadolol) AnnotationAssertion( "An aromatic ether, being the (2S)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO4") AnnotationAssertion( "InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12-,14+,15-/m0/s1") AnnotationAssertion( "VWPOSFSPZNDTMJ-CFVMTHIKSA-N") AnnotationAssertion( "309.40060") AnnotationAssertion( "309.19401") AnnotationAssertion( "CC(C)(C)NC[C@H](O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7518264") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S)-5-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-1,2,3,4-tetrahydronaphthalene-2,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:60922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,3S,2'S)-nadolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino monosaccharide) AnnotationAssertion( "Any amino sugar that is a monosaccharide in which one alcoholic hydroxy group is replaced by an amino group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino monosaccharides") AnnotationAssertion( "CHEBI:60926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino monosaccharide") SubClassOf( ) # Class: (aminophospholipid) AnnotationAssertion( "A phospholipid that contains one or more amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino-positive phospholipid") AnnotationAssertion(Annotation( "ChEBI") "amino-positive phospholipids") AnnotationAssertion(Annotation( "ChEBI") "aminolipid") AnnotationAssertion(Annotation( "ChEBI") "aminolipids") AnnotationAssertion(Annotation( "ChEBI") "aminophosphoglycolipid") AnnotationAssertion(Annotation( "ChEBI") "aminophosphoglycolipids") AnnotationAssertion(Annotation( "ChEBI") "aminophospholipids") AnnotationAssertion(Annotation( "ChEBI") "phosphoaminolipid") AnnotationAssertion(Annotation( "ChEBI") "phosphoaminolipids") AnnotationAssertion( "CHEBI:60971") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aminophospholipid") SubClassOf( ) SubClassOf( ) # Class: (alpha-glucoside) AnnotationAssertion( "A glucoside in which the anomeric carbon of the glycosidic bond is in an alpha configuration") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucosides") AnnotationAssertion( "CHEBI:60979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-glucoside") SubClassOf( ) # Class: (beta-glucoside) AnnotationAssertion( "A glucoside in which the anomeric carbon of the glycosidic bond is in a beta configuration") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-glucosides") AnnotationAssertion( "CHEBI:60980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-glucoside") SubClassOf( ) # Class: (erythrosin B) AnnotationAssertion( "An organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C20H6I4Na2O5") AnnotationAssertion( "InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2") AnnotationAssertion( "IINNWAYUJNWZRM-UHFFFAOYSA-L") AnnotationAssertion( "879.85610") AnnotationAssertion( "879.61894") AnnotationAssertion( "[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16423-68-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25308634") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3583865") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1427 Red") AnnotationAssertion(Annotation( "ChemIDplus") "1671 Red") AnnotationAssertion(Annotation( "ChemIDplus") "2',4',5',7'-Tetraiodofluoroescein disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "2,4,5,7-Tetraiodofluorescein disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "3',6-Dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'(9H)xanthen)-one disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Acid red 51") AnnotationAssertion(Annotation( "ChemIDplus") "Aizen Food Red 3") AnnotationAssertion(Annotation( "ChemIDplus") "Aizen erythrosine") AnnotationAssertion(Annotation( "ChEBI") "C.I. 45430") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosin") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosin B sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosin BS") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosine") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosine sodium (close form)") AnnotationAssertion(Annotation( "ChemIDplus") "FD&C Red No. 3") AnnotationAssertion(Annotation( "ChemIDplus") "Food Color Red 3") AnnotationAssertion(Annotation( "ChEBI") "acid red 51") AnnotationAssertion( "CHEBI:61000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythrosin B") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino fatty acid anion) AnnotationAssertion( "A nitrogen-containing fatty acid anion arising from deprotonation of the carboxy group of any amino fatty acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NH2-FA anion") AnnotationAssertion(Annotation( "ChEBI") "NH2-FA anions") AnnotationAssertion(Annotation( "ChEBI") "NH2-fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "NH2-fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "amino FA anion") AnnotationAssertion(Annotation( "ChEBI") "amino FA anions") AnnotationAssertion(Annotation( "ChEBI") "amino fatty acid anions") AnnotationAssertion( "CHEBI:61007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino fatty acid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrogen-containing fatty acid anion) AnnotationAssertion( "A fatty acid anion arising from deprotonation of the carboxylic acid group of any nitrogen-containing fatty acid.") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing fatty acid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-containing FA anion") AnnotationAssertion(Annotation( "ChEBI") "N-containing FA anions") AnnotationAssertion(Annotation( "ChEBI") "N-containing fatty acid anions") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing FA anion") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing FA anions") AnnotationAssertion(Annotation( "ChEBI") "nitrogen-containing fatty acid anions") AnnotationAssertion( "CHEBI:61008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrogen-containing fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nephrotoxin) AnnotationAssertion( "A poison that interferes with the function of the kidneys.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nephrotoxins") AnnotationAssertion( "CHEBI:61015") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nephrotoxin") SubClassOf( ) SubClassOf( ) # Class: (angiotensin receptor antagonist) AnnotationAssertion( "A hormone antagonist that blocks angiotensin receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "angiotensin receptor antagonists") AnnotationAssertion( "CHEBI:61016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "angiotensin receptor antagonist") SubClassOf( ) # Class: (cyclobutyrol) AnnotationAssertion( "A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O3") AnnotationAssertion( "InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)") AnnotationAssertion( "NIVFTEMPSCMWDE-UHFFFAOYSA-N") AnnotationAssertion( "186.24810") AnnotationAssertion( "186.12559") AnnotationAssertion( "CCC(C(O)=O)C1(O)CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2209058") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:512-16-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:752") AnnotationAssertion( "KEGG:D07104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:509935") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2209058") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(1-hydroxycyclohexyl)butanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-2-(1-Hydroxycyclohexyl)buttersaeure") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclohexanol-alpha-butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-alpha-ethylcyclohexylacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(1-hydroxycyclohexyl)butyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-ethyl-1-hydroxycyclohexaneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ciclobutirol") AnnotationAssertion(Annotation( "ChEBI") "cyclobutyral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclobutyrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cyclobutyrolum") AnnotationAssertion( "CHEBI:61024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclobutyrol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bile therapy drug) AnnotationAssertion( "A drug used in the treatment of bile or liver disorders.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bile therapy agent") AnnotationAssertion(Annotation( "ChEBI") "bile therapy agents") AnnotationAssertion(Annotation( "ChEBI") "bile therapy drugs") AnnotationAssertion( "CHEBI:61026") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bile therapy drug") SubClassOf( ) # Class: (fondaparinux) AnnotationAssertion( "A synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate.") AnnotationAssertion( "0") AnnotationAssertion( "C31H53N3O49S8") AnnotationAssertion( "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1") AnnotationAssertion( "KANJSNBRCNMZMV-ABRZTLGGSA-N") AnnotationAssertion( "1508.26300") AnnotationAssertion( "1506.95133") AnnotationAssertion( "CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS(O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@H]1NS(O)(=O)=O") AnnotationAssertion( "CHEBI:44566") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104993-28-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1236") AnnotationAssertion( "PDBeChem:NTO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29531454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30169652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30656269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31030756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31251320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31549765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31782283") AnnotationAssertion(Annotation( "Europe PMC") "PPR:PPR103739") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9381701") AnnotationAssertion( "Wikipedia:Fondaparinux") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Natural heparin pentasaccharide") AnnotationAssertion(Annotation( "DrugCentral") "fondaparin") AnnotationAssertion( "CHEBI:61033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fondaparinux") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fondaparinux(10-)) AnnotationAssertion( "The carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux.") AnnotationAssertion( "-10") AnnotationAssertion( "C31H43N3O49S8") AnnotationAssertion( "InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1") AnnotationAssertion( "KANJSNBRCNMZMV-ABRZTLGGSA-D") AnnotationAssertion( "1498.18400") AnnotationAssertion( "1496.87857") AnnotationAssertion( "CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 2,6-di-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyluronate-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl-(1->4)-2-O-sulfonato-alpha-L-idopyranosyluronate-(1->4)-2,6-di-O-sulfonato-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fondaparinux(10-)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kanamycin) AnnotationAssertion( "Kanamycin is a naturally occurring antibiotic complex from Streptomyces kanamyceticus that consists of several components: kanamycin A, the major component (also usually designated as kanamycin), and kanamycins B, C, D and X the minor components.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8189165") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8399726") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8063-07-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8063-07-8") AnnotationAssertion( "KEGG:C00304") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Kanamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "kanamicin") AnnotationAssertion( "CHEBI:6104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tacrolimus (anhydrous)) AnnotationAssertion( "A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis.") AnnotationAssertion( "0") AnnotationAssertion( "C44H69NO12") AnnotationAssertion( "InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1") AnnotationAssertion( "QJJXYPPXXYFBGM-LFZNUXCKSA-N") AnnotationAssertion( "804.01820") AnnotationAssertion( "803.48198") AnnotationAssertion( "CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC") AnnotationAssertion( "CHEBI:42555") AnnotationAssertion( "CHEBI:4958") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104987-11-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:104987-11-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:104987-11-3") AnnotationAssertion( "DrugBank:DB00864") AnnotationAssertion( "KEGG:C01375") AnnotationAssertion( "KEGG:D08556") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000003") AnnotationAssertion( "PDBeChem:FK5") AnnotationAssertion( "Patent:EP184162") AnnotationAssertion( "Patent:US5665727") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3647477") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8821611") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-FK 506") AnnotationAssertion(Annotation( "PDBeChem") "8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "FK 506") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "FK506") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Prograf") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tacrolimus") AnnotationAssertion(Annotation( "ChemIDplus") "tacrolimus") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tacrolimus") AnnotationAssertion(Annotation( "ChemIDplus") "tacrolimus anhydrous") AnnotationAssertion( "CHEBI:61049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tacrolimus (anhydrous)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lipid hydroperoxide) AnnotationAssertion( "Any lipid carrying one or more hydroperoxy substituents.") AnnotationAssertion( "0") AnnotationAssertion( "HO2R") AnnotationAssertion( "33.00670") AnnotationAssertion( "32.99765") AnnotationAssertion( "OO[*]") AnnotationAssertion( "KEGG:C01025") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a lipid hydroperoxide") AnnotationAssertion(Annotation( "ChEBI") "lipid hydroperoxides") AnnotationAssertion( "CHEBI:61051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lipid hydroperoxide") SubClassOf( ) SubClassOf( ) # Class: (tacrolimus hydrate) AnnotationAssertion( "A hydrate that is the monohydrate form of tacrolimus.") AnnotationAssertion( "0") AnnotationAssertion( "C44H71NO13") AnnotationAssertion( "InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1") AnnotationAssertion( "NWJQLQGQZSIBAF-MLAUYUEBSA-N") AnnotationAssertion( "822.03340") AnnotationAssertion( "821.49254") AnnotationAssertion( "O.CO[C@@H]1C[C@@H](CC[C@H]1O)\\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\\C(C)=C\\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:109581-93-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:109581-93-3") AnnotationAssertion( "DrugBank:DB00864") AnnotationAssertion( "KEGG:D00107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6265275") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Prograf") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Protopic") AnnotationAssertion(Annotation( "ChemIDplus") "tacrolimus") AnnotationAssertion(Annotation( "ChEBI") "tacrolimus monohydrate") AnnotationAssertion(Annotation( "ChemIDplus") "tsukubaenolide hydrate") AnnotationAssertion( "CHEBI:61057") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tacrolimus hydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-methyl-L-dopa) AnnotationAssertion( "A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13NO4") AnnotationAssertion( "InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1") AnnotationAssertion( "CJCSPKMFHVPWAR-JTQLQIEISA-N") AnnotationAssertion( "211.21450") AnnotationAssertion( "211.08446") AnnotationAssertion( "C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:555-30-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:555-30-6") AnnotationAssertion( "DrugBank:DB00968") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1762") AnnotationAssertion( "HMDB:HMDB0011754") AnnotationAssertion( "KEGG:C07194") AnnotationAssertion( "KEGG:D08205") AnnotationAssertion( "LINCS:LSM-5596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10576686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11901210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8301021") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2807721") AnnotationAssertion( "Wikipedia:Methyldopa") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-alpha-methyl-L-tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-alpha-Methyldopa") AnnotationAssertion(Annotation( "ChemIDplus") "3-Hydroxy-alpha-methyl-L-tyrosine") AnnotationAssertion(Annotation( "DrugBank") "AMD") AnnotationAssertion(Annotation( "DrugBank") "Alpha medopa") AnnotationAssertion(Annotation( "DrugBank") "Alphamethyldopa") AnnotationAssertion(Annotation( "ChemIDplus") "L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-(alpha-Md)") AnnotationAssertion(Annotation( "ChemIDplus") "L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid") AnnotationAssertion(Annotation( "DrugBank") "L-Methyl Dopa") AnnotationAssertion(Annotation( "ChemIDplus") "L-alpha-Methyl-3,4-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "L-alpha-Methyldopa") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl-L-dopa") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyldopa") AnnotationAssertion(Annotation( "DrugBank") "Methyldopa anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyl dopa") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyl-L-3,4-dihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyldihydroxyphenylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyldopa") AnnotationAssertion(Annotation( "ChemIDplus") "l-3-(3,4-Dihydroxyphenyl)-2-methylalanine") AnnotationAssertion(Annotation( "ChemIDplus") "levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methyldopa") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methyldopum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metildopa") AnnotationAssertion( "CHEBI:61058") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-methyl-L-dopa") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (belinostat) AnnotationAssertion( "A hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14N2O4S") AnnotationAssertion( "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+") AnnotationAssertion( "NCNRHFGMJRPRSK-MDZDMXLPSA-N") AnnotationAssertion( "318.34800") AnnotationAssertion( "318.06743") AnnotationAssertion( "ONC(=O)\\C=C\\c1cccc(c1)S(=O)(=O)Nc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:414864-00-9") AnnotationAssertion( "KEGG:D08870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23382909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23475695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23644904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24020452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24369094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24800886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24918834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25134672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25189481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25368524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25389633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25404094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25433307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25446119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25483416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25611313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25673888") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10087570") AnnotationAssertion( "Wikipedia:Belinostat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]acrylamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Hydroxy-3-(3-(phenylsulfamoyl)phenyl)prop-2-enamide") AnnotationAssertion(Annotation( "SUBMITTER") "PXD101") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "belinostat") AnnotationAssertion( "CHEBI:61076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "belinostat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (purine nucleoside bisphosphate) AnnotationAssertion( "A nucleoside bisphosphate that has a purine nucleobase.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside bisphosphates") AnnotationAssertion( "CHEBI:61078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purine nucleoside bisphosphate") SubClassOf( ) SubClassOf( ) # Class: (ribonucleoside bisphosphate) AnnotationAssertion( "A nucleoside bisphosphate where sugar of the nucleoside is ribose.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside bisphosphates") AnnotationAssertion( "CHEBI:61079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside bisphosphate") SubClassOf( ) # Class: (romidepsin) AnnotationAssertion( "A cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail.") AnnotationAssertion( "0") AnnotationAssertion( "C24H36N4O6S2") AnnotationAssertion( "InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1") AnnotationAssertion( "OHRURASPPZQGQM-GCCNXGTGSA-N") AnnotationAssertion( "540.69600") AnnotationAssertion( "540.20763") AnnotationAssertion( "C\\C=C1/NC(=O)[C@H]2CSSCC\\C=C\\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C") AnnotationAssertion( "CHEBI:69482") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128517-07-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:128517-07-7") AnnotationAssertion(Annotation( "SUBMITTER") "CAS:128517-07-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4119") AnnotationAssertion( "KEGG:D06637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18205373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20645688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21110829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7513682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8175483") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6854221") AnnotationAssertion( "Wikipedia:Romidepsin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Antibiotic FR 901228") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Chromadax") AnnotationAssertion(Annotation( "SUBMITTER") "FK228") AnnotationAssertion(Annotation( "SUBMITTER") "FR901228") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Istodax") AnnotationAssertion(Annotation( "ChEBI") "NSC-630176") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "romidepsin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "romidepsina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "romidepsine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "romidepsinum") AnnotationAssertion( "CHEBI:61080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "romidepsin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.5.1.98 (histone deacetylase) inhibitor) AnnotationAssertion( "An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).") AnnotationAssertion( "Wikipedia:Histone_deacetylase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.98 (histone deacetylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.98 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.98 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HDAC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HDAC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HDACi") AnnotationAssertion(Annotation( "ChEBI") "HDACis") AnnotationAssertion(Annotation( "ChEBI") "HDI") AnnotationAssertion(Annotation( "ChEBI") "HDIs") AnnotationAssertion(Annotation( "ChEBI") "histone amidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone amidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone deacetylase (EC 3.5.1.98) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone deacetylase (EC 3.5.1.98) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone deacetylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone deacetylase inhibitors") AnnotationAssertion( "CHEBI:61115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.1.98 (histone deacetylase) inhibitor") SubClassOf( ) # Class: (nucleobase-containing molecular entity) AnnotationAssertion( "Any compound that has a nucleobase as a part.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "nucleobase-containing compound") AnnotationAssertion(Annotation( "ChEBI") "nucleobase-containing compounds") AnnotationAssertion(Annotation( "ChEBI") "nucleobase-containing molecular entities") AnnotationAssertion( "CHEBI:61120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleobase-containing molecular entity") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clenbuterol(1+)) AnnotationAssertion( "The ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H19Cl2N2O") AnnotationAssertion( "InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3/p+1") AnnotationAssertion( "STJMRWALKKWQGH-UHFFFAOYSA-O") AnnotationAssertion( "278.19800") AnnotationAssertion( "277.08690") AnnotationAssertion( "CC(C)(C)[NH2+]CC(O)c1cc(Cl)c(N)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clenbuterol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alanyl ester) AnnotationAssertion( "Any alpha-amino acid ester that results from the formal condensation of the carboxylic acid group of L-alanine with an alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2R") AnnotationAssertion( "88.085") AnnotationAssertion( "88.03985") AnnotationAssertion( "C(=O)([C@@H](N)C)O*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-alanate ester") AnnotationAssertion(Annotation( "ChEBI") "(S)-alanate esters") AnnotationAssertion(Annotation( "ChEBI") "(S)-alanyl ester") AnnotationAssertion(Annotation( "ChEBI") "(S)-alanyl esters") AnnotationAssertion(Annotation( "ChEBI") "L-alanate ester") AnnotationAssertion(Annotation( "ChEBI") "L-alanate esters") AnnotationAssertion(Annotation( "ChEBI") "L-alanyl esters") AnnotationAssertion( "CHEBI:61164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alanyl ester") SubClassOf( ) SubClassOf( ) # Class: (metoclopramide(1+)) AnnotationAssertion( "An ammonium ion obtained by protonation of the tertiary amino group of metoclopramide.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H23ClN3O2") AnnotationAssertion( "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1") AnnotationAssertion( "TTWJBBZEZQICBI-UHFFFAOYSA-O") AnnotationAssertion( "300.80400") AnnotationAssertion( "300.14733") AnnotationAssertion( "CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61170") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metoclopramide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metoclopramide(2+)) AnnotationAssertion( "An ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide.") AnnotationAssertion( "+2") AnnotationAssertion( "C14H24ClN3O2") AnnotationAssertion( "InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+2") AnnotationAssertion( "TTWJBBZEZQICBI-UHFFFAOYSA-P") AnnotationAssertion( "301.81200") AnnotationAssertion( "301.15461") AnnotationAssertion( "CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-4-{[2-(diethylammonio)ethyl]carbamoyl}-5-methoxyanilinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metoclopramide(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eletriptan(1+)) AnnotationAssertion( "An ammonium ion that is obtained by protonation of the pyrrolidine nitrogen of eletriptan.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H27N2O2S") AnnotationAssertion( "InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1") AnnotationAssertion( "PWVXXGRKLHYWKM-LJQANCHMSA-O") AnnotationAssertion( "383.52700") AnnotationAssertion( "383.17878") AnnotationAssertion( "[H][N+]1(C)CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-methyl-2-({5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl)pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61177") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eletriptan(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (buclizine(2+)) AnnotationAssertion( "An ammonium ion that results from the protonation of both of the nitrogens of buclizine.") AnnotationAssertion( "+2") AnnotationAssertion( "C28H35ClN2") AnnotationAssertion( "InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+2") AnnotationAssertion( "MOYGZHXDRJNJEP-UHFFFAOYSA-P") AnnotationAssertion( "435.04400") AnnotationAssertion( "434.24778") AnnotationAssertion( "CC(C)(C)c1ccc(C[NH+]2CC[NH+](CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-tert-butylbenzyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazinediium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "buclizine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carteolol(1+)) AnnotationAssertion( "The ammonium ion resulting from the protonation of the side-chain amino group of carteolol.") AnnotationAssertion( "+1") AnnotationAssertion( "C16H25N2O3") AnnotationAssertion( "InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1") AnnotationAssertion( "LWAFSWPYPHEXKX-UHFFFAOYSA-O") AnnotationAssertion( "293.38130") AnnotationAssertion( "293.18597") AnnotationAssertion( "CC(C)(C)[NH2+]CC(O)COc1cccc2NC(=O)CCc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-tert-butyl-2-hydroxy-3-[(2-oxo-1,2,3,4-tetrahydroquinolin-5-yl)oxy]propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carteolol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anileridine) AnnotationAssertion( "A piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H28N2O2") AnnotationAssertion( "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3") AnnotationAssertion( "LKYQLAWMNBFNJT-UHFFFAOYSA-N") AnnotationAssertion( "352.46990") AnnotationAssertion( "352.21508") AnnotationAssertion( "CCOC(=O)C1(CCN(CCc2ccc(N)cc2)CC1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-14-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:144-14-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:144-14-9") AnnotationAssertion( "DrugBank:DB00913") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:220") AnnotationAssertion( "HMDB:HMDB0015049") AnnotationAssertion( "KEGG:D02941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:581295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:779391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:779392") AnnotationAssertion( "Patent:US2966490") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:331255") AnnotationAssertion( "Wikipedia:Anileridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-[2-(4-aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine") AnnotationAssertion(Annotation( "ChemIDplus") "N-beta-(p-aminophenyl)ethylnormeperidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anileridina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anileridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "anileridinum") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate") AnnotationAssertion( "CHEBI:61203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anileridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anileridine(2+)) AnnotationAssertion( "A piperidinium ion that results from the protonation of both of the nitrogen atoms of anileridine.") AnnotationAssertion( "+2") AnnotationAssertion( "C22H30N2O2") AnnotationAssertion( "InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3/p+2") AnnotationAssertion( "LKYQLAWMNBFNJT-UHFFFAOYSA-P") AnnotationAssertion( "354.48580") AnnotationAssertion( "354.22963") AnnotationAssertion( "CCOC(=O)C1(CC[NH+](CCc2ccc([NH3+])cc2)CC1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(4-ammoniophenyl)ethyl]-4-(ethoxycarbonyl)-4-phenylpiperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-(beta-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine(2+)") AnnotationAssertion(Annotation( "ChEBI") "N-beta-(p-aminophenyl)ethylnormeperidine(2+)") AnnotationAssertion(Annotation( "ChEBI") "ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate(2+)") AnnotationAssertion(Annotation( "ChEBI") "ethyl 1-[2-(4-ammoniophenyl)ethyl]-4-phenylpiperidinium-4-carboxylate") AnnotationAssertion( "CHEBI:61207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anileridine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid) AnnotationAssertion( "A piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O2") AnnotationAssertion( "InChI=1S/C20H24N2O2/c21-18-8-6-16(7-9-18)10-13-22-14-11-20(12-15-22,19(23)24)17-4-2-1-3-5-17/h1-9H,10-15,21H2,(H,23,24)") AnnotationAssertion( "MECKFKIUTIDCPC-UHFFFAOYSA-N") AnnotationAssertion( "324.41680") AnnotationAssertion( "324.18378") AnnotationAssertion( "Nc1ccc(CCN2CCC(CC2)(C(O)=O)c2ccccc2)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid") AnnotationAssertion( "CHEBI:61209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ketamine) AnnotationAssertion( "A member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16ClNO") AnnotationAssertion( "InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3") AnnotationAssertion( "YQEZLKZALYSWHR-UHFFFAOYSA-N") AnnotationAssertion( "237.72500") AnnotationAssertion( "237.09204") AnnotationAssertion( "CNC1(CCCCC1=O)c1ccccc1Cl") AnnotationAssertion( "CHEBI:138833") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100477-72-3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6740-88-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6740-88-1") AnnotationAssertion( "DrugBank:DB01221") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1523") AnnotationAssertion( "HMDB:HMDB0015352") AnnotationAssertion( "KEGG:C07525") AnnotationAssertion( "KEGG:D08098") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3783598") AnnotationAssertion( "Patent:BE634208") AnnotationAssertion( "Patent:US3254124") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2216965") AnnotationAssertion( "VSDB:2978") AnnotationAssertion( "Wikipedia:Ketamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-chlorophenyl)-2-(methylamino)cyclohexanone") AnnotationAssertion(Annotation( "ChEMBL") "KETAMINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ketamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-ketamine") AnnotationAssertion(Annotation( "ChEMBL") "2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(methylamino)-2-(2-chlorophenyl)cyclohexanone") AnnotationAssertion(Annotation( "ChemIDplus") "2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone") AnnotationAssertion(Annotation( "ChEBI") "DL-ketamine") AnnotationAssertion(Annotation( "ChEBI") "NMDA") AnnotationAssertion(Annotation( "ChemIDplus") "dl-ketamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ketamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ketamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketaminum") AnnotationAssertion(Annotation( "ChemIDplus") "special K") AnnotationAssertion( "CHEBI:6121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (promethazine(1+)) AnnotationAssertion( "An ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H21N2S") AnnotationAssertion( "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1") AnnotationAssertion( "PWWVAXIEGOYWEE-UHFFFAOYSA-O") AnnotationAssertion( "285.42700") AnnotationAssertion( "285.14200") AnnotationAssertion( "CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4263748") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "promethazine cation") AnnotationAssertion(Annotation( "ChEBI") "promethazinium") AnnotationAssertion( "CHEBI:61214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "promethazine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketanserin) AnnotationAssertion( "A member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22FN3O3") AnnotationAssertion( "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)") AnnotationAssertion( "FPCCSQOGAWCVBH-UHFFFAOYSA-N") AnnotationAssertion( "395.42680") AnnotationAssertion( "395.16452") AnnotationAssertion( "Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4913068") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74050-98-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74050-98-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1524") AnnotationAssertion( "KEGG:C07464") AnnotationAssertion( "KEGG:D02363") AnnotationAssertion( "LINCS:LSM-3092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11110040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18574455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18950618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19058975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22091605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2678304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8583787") AnnotationAssertion( "Patent:EP13612") AnnotationAssertion( "Patent:US4335127") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4913068") AnnotationAssertion( "Wikipedia:Ketanserin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}quinazoline-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ketanserin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketanserin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketanserina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketanserine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketanserinum") AnnotationAssertion( "CHEBI:6123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketanserin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavoxate(1+)) AnnotationAssertion( "A piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H26NO4") AnnotationAssertion( "InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1") AnnotationAssertion( "SPIUTQOUKAMGCX-UHFFFAOYSA-O") AnnotationAssertion( "392.46750") AnnotationAssertion( "392.18563") AnnotationAssertion( "Cc1c(oc2c(cccc2c1=O)C(=O)OCC[NH+]1CCCCC1)-c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-{[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)carbonyl]oxy}ethyl)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavoxate cation") AnnotationAssertion( "CHEBI:61236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavoxate(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-methylflavone-8-carboxylic acid) AnnotationAssertion( "A member of the class of flavones that is flavone substituted at position 3 by a methyl group and at position 8 by a carboxylic acid group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H12O4") AnnotationAssertion( "InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)") AnnotationAssertion( "KMMBBZOSQNLLMN-UHFFFAOYSA-N") AnnotationAssertion( "280.27480") AnnotationAssertion( "280.07356") AnnotationAssertion( "Cc1c(oc2c(cccc2c1=O)C(O)=O)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3468-01-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1243078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:167667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21202344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2838033") AnnotationAssertion( "Patent:US3350411") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1433509") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "8-carboxy-3-methylflavone") AnnotationAssertion( "CHEBI:61237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-methylflavone-8-carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-(piperidin-1-yl)ethanol) AnnotationAssertion( "A member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H15NO") AnnotationAssertion( "InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2") AnnotationAssertion( "KZTWONRVIPPDKH-UHFFFAOYSA-N") AnnotationAssertion( "129.20010") AnnotationAssertion( "129.11536") AnnotationAssertion( "OCCN1CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3040-44-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:103390") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(piperidin-1-yl)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-hydroxyethyl)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "1-piperidineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1-piperidinyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Piperidinoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-hydroxyethyl)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(hydroxyethyl)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-piperidinoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "beta-piperidylethanol") AnnotationAssertion( "CHEBI:61238") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(piperidin-1-yl)ethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (hesperetin(1-)) AnnotationAssertion( "A flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H13O6") AnnotationAssertion( "InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1") AnnotationAssertion( "AIONOLUJZLIMTK-AWEZNQCLSA-M") AnnotationAssertion( "301.27080") AnnotationAssertion( "301.07176") AnnotationAssertion( "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-7072") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hesperetin anion") AnnotationAssertion( "CHEBI:61249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hesperetin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butoconazole(1+)) AnnotationAssertion( "The cation resulting from the protonation of the imidazole group of butaconazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H18Cl3N2S") AnnotationAssertion( "InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1") AnnotationAssertion( "SWLMUYACZKCSHZ-UHFFFAOYSA-O") AnnotationAssertion( "412.78400") AnnotationAssertion( "411.02508") AnnotationAssertion( "[H+].Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "butoconazole cation") AnnotationAssertion( "CHEBI:61263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butoconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (scopolamine(1+)) AnnotationAssertion( "The ammonium ion resulting from the protonation of the amino group of scopolamine.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H22NO4") AnnotationAssertion( "InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11-,12-,13-,14+,15-,16+/m1/s1") AnnotationAssertion( "STECJAGHUSJQJN-FWXGHANASA-O") AnnotationAssertion( "304.36090") AnnotationAssertion( "304.15433") AnnotationAssertion( "C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4154751") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,4S,5S,7s,9s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-hyoscine cation") AnnotationAssertion(Annotation( "ChEBI") "(-)-hyoscine(1+)") AnnotationAssertion(Annotation( "ChEBI") "(-)-scopolamine cation") AnnotationAssertion(Annotation( "ChEBI") "(-)-scopolamine(1+)") AnnotationAssertion(Annotation( "ChEBI") "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate(1+)") AnnotationAssertion(Annotation( "ChEBI") "6,7-epoxytropine tropate(1+)") AnnotationAssertion(Annotation( "ChEBI") "6-beta,7-beta-epoxy-3-alpha-tropanyl S-(-)-tropate(1+)") AnnotationAssertion(Annotation( "ChEBI") "alpha-(hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester(1+)") AnnotationAssertion(Annotation( "ChEBI") "hyoscine cation") AnnotationAssertion(Annotation( "ChEBI") "scopolamine cation") AnnotationAssertion( "CHEBI:61269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "scopolamine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketoprofen) AnnotationAssertion( "An oxo monocarboxylic acid that consists of propionic acid substituted by a 3-benzoylphenyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14O3") AnnotationAssertion( "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)") AnnotationAssertion( "DKYWVDODHFEZIM-UHFFFAOYSA-N") AnnotationAssertion( "254.28056") AnnotationAssertion( "254.09429") AnnotationAssertion( "CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22071-15-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22071-15-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:22071-15-4") AnnotationAssertion( "DrugBank:DB01009") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1528") AnnotationAssertion( "HMDB:HMDB0015144") AnnotationAssertion( "KEGG:C01716") AnnotationAssertion( "KEGG:D00132") AnnotationAssertion( "LINCS:LSM-1955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11452775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12772856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18969772") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2216071") AnnotationAssertion( "Wikipedia:Ketoprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3-benzoylphenyl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ketoprofen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3-Benzoylphenyl)propionic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-Benzoyl-alpha-methylbenzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "3-Benzoylhydratropic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "L'Acide (benzoyl-3-phenyl)-2-propionique") AnnotationAssertion(Annotation( "KEGG_DRUG") "Orudis (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "m-Benzoylhydratropic acid") AnnotationAssertion( "CHEBI:6128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketoprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketorolac) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-(+)- and (S)-(-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid. While only the (S)-(-) enantiomer is a COX1 and COX2 inhibitor, the (R)-(+) enantiomer exhibits potent analgesic activity. A non-steroidal anti-inflammatory drug, ketorolac is mainly used (generally as the tromethamine salt) for its potent analgesic properties in the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It was withdrawn from the market in many countries in 1993 following association with haemorrhage and renal failure.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)") AnnotationAssertion( "OZWKMVRBQXNZKK-UHFFFAOYSA-N") AnnotationAssertion( "255.269") AnnotationAssertion( "255.08954") AnnotationAssertion( "N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74103-06-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74103-06-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:74103-06-3") AnnotationAssertion( "DrugBank:DB00465") AnnotationAssertion( "HMDB:HMDB0014608") AnnotationAssertion( "KEGG:C07062") AnnotationAssertion( "KEGG:D08104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10027870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10223774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10593468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17456651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19281996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22191998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23088994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23126437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23179562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23298250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23447046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23473380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23562034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23653032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23702435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24022643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24112670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9549656") AnnotationAssertion( "Patent:BE856681") AnnotationAssertion( "Patent:US4089969") AnnotationAssertion( "Patent:US4347186") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:413572") AnnotationAssertion( "Wikipedia:Ketorolac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-ketorolac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketorolac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ketorolac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketorolaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketorolacum") AnnotationAssertion(Annotation( "ChEBI") "rac-ketorolac") AnnotationAssertion( "CHEBI:6129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketorolac") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (adenyl nucleotide) AnnotationAssertion( "A nucleotide having adenine as the base.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "adenine nucleotide") AnnotationAssertion( "CHEBI:61293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenyl nucleotide") SubClassOf( ) # Class: (adenyl ribonucleotide) AnnotationAssertion( "A purine riboncleotide where adenine is the purine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "adenine ribonucleotide") AnnotationAssertion( "CHEBI:61296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenyl ribonucleotide") SubClassOf( ) SubClassOf( ) # Class: (D-glucose- and/or D-galactose-substituted mannan) AnnotationAssertion( "A heteroglycan in which a backbone composed of D-mannose units is substituted with D-glucose and/or D-galactose units.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-glucose- and/or D-galactose-substituted mannans") AnnotationAssertion(Annotation( "ChEBI") "substituted mannan") AnnotationAssertion(Annotation( "ChEBI") "substituted mannans") AnnotationAssertion( "CHEBI:61298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glucose- and/or D-galactose-substituted mannan") SubClassOf( ) # Class: (chromium ion) AnnotationAssertion( "An chromium atom having a net electric charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromium ion") SubClassOf( ) SubClassOf( ) # Class: (C21-steroid) AnnotationAssertion( "A steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.") AnnotationAssertion( "0") AnnotationAssertion( "C21H36") AnnotationAssertion( "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3") AnnotationAssertion( "JWMFYGXQPXQEEM-UHFFFAOYSA-N") AnnotationAssertion( "288.511") AnnotationAssertion( "288.28170") AnnotationAssertion( "C1CCCC2C1(C3C(CC2)C4C(CC3)(C(CC4)CC)C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a C21-steroid") AnnotationAssertion( "CHEBI:61313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C21-steroid") SubClassOf( ) # Class: (khellin) AnnotationAssertion( "A furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O5") AnnotationAssertion( "InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3") AnnotationAssertion( "HSMPDPBYAYSOBC-UHFFFAOYSA-N") AnnotationAssertion( "260.243") AnnotationAssertion( "260.06847") AnnotationAssertion( "C12=C(C(=C3OC=CC3=C1OC)OC)OC(C)=CC2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82-02-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82-02-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3313") AnnotationAssertion( "KEGG:C09010") AnnotationAssertion( "KNApSAcK:C00002431") AnnotationAssertion( "LINCS:LSM-5863") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13110001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12880095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19639121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21069311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24069365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26681890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27936681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:263185") AnnotationAssertion( "Wikipedia:Khellin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4,9-dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "khellin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "khelline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "khellinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quelina") AnnotationAssertion( "CHEBI:6133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "khellin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosapentaenoate) AnnotationAssertion( "A C20, straight-chain, polyunsaturated fatty acid anion containing five double bonds.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "300.4370") AnnotationAssertion( "300.20893") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eicosapentaenoate") AnnotationAssertion(Annotation( "UniProt") "eicosapentaenoate") AnnotationAssertion( "CHEBI:61330") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosapentaenoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (C4-dicarboxylate) AnnotationAssertion( "A dicarboxylate that contains four carbon atoms.") AnnotationAssertion( "-2") AnnotationAssertion( "C2O4R") AnnotationAssertion( "88.019") AnnotationAssertion( "87.97966") AnnotationAssertion( "[O-]C(=O)[*]C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C4-dicarboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-hydroxy carboxylic acid) AnnotationAssertion( "Any hydroxy carboxylic acid which contains a hydroxy group located beta- to the carboxylic acid group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxycarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxy carboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxycarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "beta-hydroxycarboxylic acids") AnnotationAssertion( "CHEBI:61355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxy carboxylic acid") SubClassOf( ) # Class: (afatinib) AnnotationAssertion( "A quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H25ClFN5O3") AnnotationAssertion( "InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1") AnnotationAssertion( "ULXXDDBFHOBEHA-CWDCEQMOSA-N") AnnotationAssertion( "485.93800") AnnotationAssertion( "485.16300") AnnotationAssertion( "CN(C)C\\C=C\\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:850140-72-6") AnnotationAssertion( "DrugBank:DB08916") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4318") AnnotationAssertion( "KEGG:D09724") AnnotationAssertion( "PDBeChem:0WM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21732753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21737652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22006669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22071596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22257651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22325357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22418700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22888144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23161335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23293114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23443806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23506519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23578997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23664448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23813493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23816960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23816967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23982599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24019332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24085260") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11746023") AnnotationAssertion( "Wikipedia:Afatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BIBW 2992") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "afatinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "afatinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "afatinibum") AnnotationAssertion( "CHEBI:61390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "afatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neratinib) AnnotationAssertion( "A quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position.") AnnotationAssertion( "0") AnnotationAssertion( "C30H29ClN6O3") AnnotationAssertion( "InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+") AnnotationAssertion( "JWNPDZNEKVCWMY-VQHVLOKHSA-N") AnnotationAssertion( "557.050") AnnotationAssertion( "556.19897") AnnotationAssertion( "C1(=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC=C(C(=C3)Cl)OCC4=NC=CC=C4)OCC)NC(/C=C/CN(C)C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:698387-09-6") AnnotationAssertion( "KEGG:D08950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15715478") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9971763") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "HKI 272") AnnotationAssertion(Annotation( "ChemIDplus") "HKI-272") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(3-Chloro-4-(2-pyridinylmethoxy)anilino)-3-cyano-7-ethoxy-6-quinolyl)-4-(dimethylamino)-2-butenamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "neratinib") AnnotationAssertion( "CHEBI:61397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neratinib") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydroximic acid) AnnotationAssertion( "A carboximidic acid having an OH or OR (R = organyl) group attached to the imide nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "CH2NO2R") AnnotationAssertion( "60.03210") AnnotationAssertion( "60.00855") AnnotationAssertion( "ON=C(O)[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydroximic acids") AnnotationAssertion( "CHEBI:61398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydroximic acid") SubClassOf( ) # Class: (polysiloxane polymer) AnnotationAssertion( "A polymer, composed of polysiloxane macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polysiloxane") AnnotationAssertion(Annotation( "ChEBI") "polysiloxanes") AnnotationAssertion( "CHEBI:61458") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysiloxane polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silicone polymer) AnnotationAssertion( "A polysiloxane polymer, composed of silicone macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Silikon") AnnotationAssertion(Annotation( "ChEBI") "organosiloxanes") AnnotationAssertion(Annotation( "ChEBI") "polymerised siloxanes") AnnotationAssertion(Annotation( "ChEBI") "polysiloxane") AnnotationAssertion(Annotation( "ChEBI") "polysiloxanes") AnnotationAssertion(Annotation( "ChEBI") "silicone") AnnotationAssertion(Annotation( "ChEBI") "silicones") AnnotationAssertion( "CHEBI:61459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silicone polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polydimethylsiloxane polymer) AnnotationAssertion( "A silicone polymer, composed of polydimethylsiloxane macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxane") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxanes") AnnotationAssertion( "CHEBI:61466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polydimethylsiloxane polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethicone polymer) AnnotationAssertion( "A polydimethylsiloxane polymer, composed of dimethicone macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Dimethicone") AnnotationAssertion(Annotation( "ChEBI") "Dimethicone 350") AnnotationAssertion(Annotation( "ChEBI") "Dimeticone") AnnotationAssertion(Annotation( "ChEBI") "PDMS") AnnotationAssertion(Annotation( "ChEBI") "dimethicone") AnnotationAssertion(Annotation( "ChEBI") "dimethyl polysiloxane, bis(trimethylsilyl)-terminated") AnnotationAssertion(Annotation( "ChEBI") "dimethylpolysiloxane") AnnotationAssertion(Annotation( "ChEBI") "dimethylsilicone oil") AnnotationAssertion(Annotation( "ChEBI") "dimeticona") AnnotationAssertion(Annotation( "ChEBI") "dimeticone") AnnotationAssertion(Annotation( "ChEBI") "dimeticonum") AnnotationAssertion(Annotation( "ChEBI") "imethylsilicone fluid") AnnotationAssertion(Annotation( "ChEBI") "poly(dimethylsiloxane)") AnnotationAssertion(Annotation( "ChEBI") "polydimethylsiloxane") AnnotationAssertion( "CHEBI:61468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethicone polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polyanionic polymer) AnnotationAssertion( "A polymer, composed of polyanion macromolecules.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyanion") AnnotationAssertion(Annotation( "ChEBI") "polyanions") AnnotationAssertion( "CHEBI:61469") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyanionic polymer") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiopental(1-)) AnnotationAssertion( "A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation.") AnnotationAssertion( "-1") AnnotationAssertion( "C11H17N2O2S") AnnotationAssertion( "InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1") AnnotationAssertion( "IUJDSEJGGMCXSG-UHFFFAOYSA-M") AnnotationAssertion( "241.33000") AnnotationAssertion( "241.10162") AnnotationAssertion( "CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidine-2-thiolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentothiobarbital(1-)") AnnotationAssertion(Annotation( "ChEBI") "thiopentobarbitone(1-)") AnnotationAssertion(Annotation( "ChEBI") "thiopentone(1-)") AnnotationAssertion( "CHEBI:61485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiopental(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levobupivacaine) AnnotationAssertion( "The (S)-(-)-enantiomer of bupivacaine.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1") AnnotationAssertion( "LEBVLXFERQHONN-INIZCTEOSA-N") AnnotationAssertion( "288.42770") AnnotationAssertion( "288.22016") AnnotationAssertion( "CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27262-47-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27262-47-1") AnnotationAssertion( "DrugBank:DB01002") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4") AnnotationAssertion( "HMDB:HMDB0015137") AnnotationAssertion( "KEGG:C07887") AnnotationAssertion( "KEGG:D08116") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5382240") AnnotationAssertion( "Wikipedia:Levobupivacaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levobupivacaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-bupivacaine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-1-butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChEBI") "(S)-bupivacaine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L-(-)-1-Butyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "ChemIDplus") "L-(-)-bupivacaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levobupivacaine") AnnotationAssertion( "CHEBI:6149") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levobupivacaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleoside 5'-triphoshate(4-)) AnnotationAssertion( "A ribonucleoside triphosphate oxoanion arising from global deprotonation of the triphosphate groups of any nucleoside triphosphate; major species at pH 7.3.") AnnotationAssertion( "-4") AnnotationAssertion( "C5H8O13P3R") AnnotationAssertion( "369.031") AnnotationAssertion( "368.91778") AnnotationAssertion( "[C@H]1([C@H]([C@@H](O)[C@@H](O1)*)O)COP(OP(OP(=O)([O-])[O-])(=O)[O-])(=O)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NTP tetraanion") AnnotationAssertion(Annotation( "SUBMITTER") "NTP(4-)") AnnotationAssertion(Annotation( "UniProt") "a ribonucleoside 5'-triphosphate") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 5'-triphosphate tetraanion") AnnotationAssertion(Annotation( "ChEBI") "nucleoside triphosphate(4-)") AnnotationAssertion( "CHEBI:61557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleoside 5'-triphoshate(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzyl chloride) AnnotationAssertion( "A member of the class of benzyl chlorides that is toluene substituted on the alpha-carbon with chlorine.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7Cl") AnnotationAssertion( "InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2") AnnotationAssertion( "KCXMKQUNVWSEMD-UHFFFAOYSA-N") AnnotationAssertion( "126.58318") AnnotationAssertion( "126.02363") AnnotationAssertion( "ClCc1ccccc1") AnnotationAssertion( "CHEBI:51506") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:471308") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-44-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-44-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-44-7") AnnotationAssertion( "HMDB:HMDB0059882") AnnotationAssertion( "KEGG:C19167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24559471") AnnotationAssertion( "PPDB:1644") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:471308") AnnotationAssertion( "Wikipedia:Benzyl_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(chloromethyl)benzene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Benzylchlorid") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorure de benzyle") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Chlorotoluene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-Chlorotoluene") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Chlortoluol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "omega-Chlorotoluene") AnnotationAssertion( "CHEBI:615597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl chloride") SubClassOf( ) # Class: (carbamimidoylazanium) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:616459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamimidoylazanium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid saponin) AnnotationAssertion( "Any saponin derived from a hydroxysteroid.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18486659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20346608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20846658") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosteroid") AnnotationAssertion(Annotation( "ChEBI") "glycosteroids") AnnotationAssertion(Annotation( "ChEBI") "glycosyl steroid") AnnotationAssertion(Annotation( "ChEBI") "glycosyl steroids") AnnotationAssertion(Annotation( "ChEBI") "steroid glycoside") AnnotationAssertion(Annotation( "ChEBI") "steroid glycosides") AnnotationAssertion(Annotation( "ChEBI") "steroid saponins") AnnotationAssertion(Annotation( "ChEBI") "steroidal glycoside") AnnotationAssertion(Annotation( "ChEBI") "steroidal glycosides") AnnotationAssertion(Annotation( "ChEBI") "sterol glycoside") AnnotationAssertion(Annotation( "ChEBI") "sterol glycosides") AnnotationAssertion(Annotation( "ChEBI") "steryl glycoside") AnnotationAssertion(Annotation( "ChEBI") "steryl glycosides") AnnotationAssertion( "CHEBI:61655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid saponin") SubClassOf( ) SubClassOf( ) # Class: (amidobenzoate) AnnotationAssertion( "Any benzoate anion carrying one or more amido substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amidobenzoates") AnnotationAssertion( "CHEBI:61666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amidobenzoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amino cyclitol) AnnotationAssertion( "Any cyclitol having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino cyclitols") AnnotationAssertion(Annotation( "ChEBI") "aminocyclitol") AnnotationAssertion(Annotation( "ChEBI") "aminocyclitols") AnnotationAssertion( "CHEBI:61689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino cyclitol") SubClassOf( ) # Class: (pyridoisoquinoline) AnnotationAssertion( "An organic heterotricyclic compound with a skeleton derived from a pyridine ring fused to an isoquinoline.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridoisoquinolines") AnnotationAssertion( "CHEBI:61692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridoisoquinoline") SubClassOf( ) # Class: (fatty acid derivative) AnnotationAssertion( "Any organic molecular entity derived from a fatty acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FA derivative") AnnotationAssertion(Annotation( "ChEBI") "FA derivatives") AnnotationAssertion(Annotation( "ChEBI") "fatty acid derivatives") AnnotationAssertion( "CHEBI:61697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbimazole) AnnotationAssertion( "A member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism.") AnnotationAssertion( "0") AnnotationAssertion( "C7H10N2O2S") AnnotationAssertion( "InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3") AnnotationAssertion( "CFOYWRHIYXMDOT-UHFFFAOYSA-N") AnnotationAssertion( "186.23100") AnnotationAssertion( "186.04630") AnnotationAssertion( "CCOC(=O)n1ccn(C)c1=S") AnnotationAssertion( "CHEBI:3397") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22232-54-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22232-54-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:22232-54-8") AnnotationAssertion( "DrugBank:DB00389") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:497") AnnotationAssertion( "KEGG:C07615") AnnotationAssertion( "KEGG:D07616") AnnotationAssertion( "LINCS:LSM-5930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1502708") AnnotationAssertion(Annotation( "ChEMBL") "PMID:18954039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23343442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23391946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23776913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24049063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24255992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24265129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25013255") AnnotationAssertion( "Patent:US2671088") AnnotationAssertion( "Patent:US2815349") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:144339") AnnotationAssertion( "VSDB:1876") AnnotationAssertion( "Wikipedia:Carbimazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Athyromazole") AnnotationAssertion(Annotation( "ChemIDplus") "Carbethoxymethimazole") AnnotationAssertion(Annotation( "DrugBank") "Carbinazole") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl 3-methyl-2-thioimidazoline-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "Thyrostat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbimazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbimazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "carbimazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carbimazolum") AnnotationAssertion( "CHEBI:617099") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbimazole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpene glycoside) AnnotationAssertion( "A terpenoid in which one or more hydroxy functions are glycosylated.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "terpene glycosides") AnnotationAssertion( "CHEBI:61777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpene glycoside") SubClassOf( ) SubClassOf( ) # Class: (triterpenoid saponin) AnnotationAssertion( "A terpene glycoside in which the terpene moiety is a triterpenoid.") AnnotationAssertion( "Wikipedia:Triterpenoid_saponin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triterpene glycoside") AnnotationAssertion(Annotation( "ChEBI") "triterpene glycosides") AnnotationAssertion(Annotation( "ChEBI") "triterpenoid saponins") AnnotationAssertion( "CHEBI:61778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triterpenoid saponin") SubClassOf( ) SubClassOf( ) # Class: (L-cysteinyl ester) AnnotationAssertion( "Any ester of L-cysteine.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2SR") AnnotationAssertion( "120.15000") AnnotationAssertion( "120.01192") AnnotationAssertion( "N[C@@H](CS)C(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-cysteinyl esters") AnnotationAssertion( "CHEBI:61894") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteinyl ester") SubClassOf( ) SubClassOf( ) # Class: (EC 1.14.13.39 (nitric oxide synthase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of nitric oxide synthase (EC 1.14.13.39).") AnnotationAssertion( "Wikipedia:Nitric_oxide_synthase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.39 (nitric oxide synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.39 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.39 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-diaphorase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-diaphorase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NO synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NO synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endothelium-derived relaxation factor-forming enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endothelium-derived relaxation factor-forming enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endothelium-derived relaxing factor synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endothelium-derived relaxing factor synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthase (EC 1.14.13.39) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthase (EC 1.14.13.39) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitric oxide synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitric-oxide synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitric-oxide synthetase inhibitors") AnnotationAssertion( "CHEBI:61908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.39 (nitric oxide synthase) inhibitor") SubClassOf( ) # Class: ((R)-thalidomide) AnnotationAssertion( "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2O4") AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1") AnnotationAssertion( "UEJJHQNACJXSKW-SECBINFHSA-N") AnnotationAssertion( "258.22950") AnnotationAssertion( "258.06406") AnnotationAssertion( "O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2614-06-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5756815") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-thalidomide") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "D-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "R-(+)-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "d-thalidomide") AnnotationAssertion( "CHEBI:61917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-thalidomide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-thalidomide) AnnotationAssertion( "A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has S-configuration at the chiral centre.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2O4") AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1") AnnotationAssertion( "UEJJHQNACJXSKW-VIFPVBQESA-N") AnnotationAssertion( "258.22950") AnnotationAssertion( "258.06406") AnnotationAssertion( "O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:841-67-8") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5756816") AnnotationAssertion(Annotation( "UniProt") "(S)-thalidomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3S)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-thalidomide") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "L-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "S-(-)-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "l-thalidomide") AnnotationAssertion( "CHEBI:61918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-thalidomide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (microtubule-stabilising agent) AnnotationAssertion( "Any substance that interacts with tubulin to promote polymerisation of microtubules.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11470606") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "microtubule stabilising agent") AnnotationAssertion(Annotation( "ChEBI") "microtubule stabilising role") AnnotationAssertion(Annotation( "ChEBI") "microtubule stabilizing agent") AnnotationAssertion(Annotation( "ChEBI") "microtubule stabilizing agents") AnnotationAssertion(Annotation( "SUBMITTER") "microtubule stabilizing role") AnnotationAssertion(Annotation( "ChEBI") "microtubule-stabilising agents") AnnotationAssertion(Annotation( "ChEBI") "microtubule-stabilizing agent") AnnotationAssertion( "CHEBI:61950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "microtubule-stabilising agent") SubClassOf( ) # Class: (microtubule-destabilising agent) AnnotationAssertion( "Any substance that interacts with tubulin to inhibit polymerisation of microtubules.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17099073") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "microtubule destabilising agent") AnnotationAssertion(Annotation( "ChEBI") "microtubule destabilising agents") AnnotationAssertion(Annotation( "ChEBI") "microtubule destabilising role") AnnotationAssertion(Annotation( "SUBMITTER") "microtubule destabilizing role") AnnotationAssertion(Annotation( "ChEBI") "microtubule-destabilising agents") AnnotationAssertion(Annotation( "ChEBI") "microtubule-destabilizing agent") AnnotationAssertion(Annotation( "ChEBI") "microtubule-destabilizing agents") AnnotationAssertion( "CHEBI:61951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "microtubule-destabilising agent") SubClassOf( ) SubClassOf( ) # Class: (lecithin) AnnotationAssertion( "A lipid-rich mixture containing glycerol, fatty acids, phosphoric acid and other components.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12545497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17288433") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:61995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lecithin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (steroid sulfide) AnnotationAssertion( "Any steroid having at least one RS group (R =/= H) attached at any position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "steroid sulfides") AnnotationAssertion(Annotation( "ChEBI") "steroid sulphide") AnnotationAssertion(Annotation( "ChEBI") "steroid sulphides") AnnotationAssertion( "CHEBI:62027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "steroid sulfide") SubClassOf( ) SubClassOf( ) # Class: (polar amino acid zwitterion) AnnotationAssertion( "Zwitterionic form of a polar amino acid having an anionic carboxy group and a protonated amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "C(C([O-])=O)(*)[NH3+]") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Polar-amino-acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a polar amino acid") AnnotationAssertion( "CHEBI:62031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polar amino acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acyl donor) AnnotationAssertion( "Any donor that can transfer acyl groups between molecular entities.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16100120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19052863") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:62049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acyl donor") SubClassOf( ) # Class: (nalidixic acid anion) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of nalidixic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C12H11N2O3") AnnotationAssertion( "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1") AnnotationAssertion( "MHWLWQUZZRMNGJ-UHFFFAOYSA-M") AnnotationAssertion( "231.22730") AnnotationAssertion( "231.07752") AnnotationAssertion( "CCn1cc(C([O-])=O)c(=O)c2ccc(C)nc12") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10793679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16107187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:375215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6283318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:673862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:766016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:785214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8893520") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3556893") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nalidixate") AnnotationAssertion(Annotation( "ChEBI") "nalidixate anion") AnnotationAssertion(Annotation( "ChEBI") "nalidixate(1-)") AnnotationAssertion(Annotation( "SUBMITTER") "nalidixylate") AnnotationAssertion( "CHEBI:62070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nalidixic acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,1-diunsubstituted alkanesulfonate) AnnotationAssertion( "An alkanesulfonate in which the carbon at position 1 is attached to at least two hydrogens.") AnnotationAssertion( "-1") AnnotationAssertion( "CH2O3SR") AnnotationAssertion( "94.09000") AnnotationAssertion( "93.97246") AnnotationAssertion( "[H]C([H])([*])S([O-])(=O)=O") AnnotationAssertion( "KEGG:C15521") AnnotationAssertion( "MetaCyc:Alkanesulfonates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1-di-unsubstituted alkanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "1,1-di-unsubstituted alkanesulfonates") AnnotationAssertion(Annotation( "ChEBI") "1,1-diunsubstituted alkanesulfonates") AnnotationAssertion( "CHEBI:62081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,1-diunsubstituted alkanesulfonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metamizole(1-)) AnnotationAssertion( "An organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H16N3O4S") AnnotationAssertion( "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1") AnnotationAssertion( "LVWZTYCIRDMTEY-UHFFFAOYSA-M") AnnotationAssertion( "310.34900") AnnotationAssertion( "310.08670") AnnotationAssertion( "CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O") AnnotationAssertion( "MetaCyc:CPD-25194") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(antipyrinylmethylamino)methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonate") AnnotationAssertion(Annotation( "ChEBI") "metamizole anion") AnnotationAssertion( "CHEBI:62086") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metamizole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metamizole) AnnotationAssertion( "A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17N3O4S") AnnotationAssertion( "InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)") AnnotationAssertion( "LVWZTYCIRDMTEY-UHFFFAOYSA-N") AnnotationAssertion( "311.35700") AnnotationAssertion( "311.09398") AnnotationAssertion( "CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50567-35-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:50567-35-6") AnnotationAssertion( "DrugBank:DB04817") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4659") AnnotationAssertion( "HMDB:HMDB0254502") AnnotationAssertion( "KEGG:D08188") AnnotationAssertion( "LINCS:LSM-5839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11048407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24724493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29772595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31435718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32238269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32588405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33247375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33675325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33823317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34038591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34181748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34273099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34648192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34726072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35043434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35138735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35156383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35275472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35290991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35416155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35416465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35433049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35584441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35670337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35774740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35774878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35912424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35933233") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:327442") AnnotationAssertion( "Wikipedia:Metamizole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(antipyrinylmethylamino)methanesulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "metamizol") AnnotationAssertion(Annotation( "ChemIDplus") "metamizolum") AnnotationAssertion( "CHEBI:62088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metamizole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acebutolol(1+)) AnnotationAssertion( "An ammonium ion that results from the protonation of the amine nitrogen of acebutolol.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H29N2O4") AnnotationAssertion( "InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1") AnnotationAssertion( "GOEMGAFJFRBGGG-UHFFFAOYSA-O") AnnotationAssertion( "337.43390") AnnotationAssertion( "337.21218") AnnotationAssertion( "CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-N-(propan-2-yl)propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:62101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acebutolol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allelochemical) AnnotationAssertion( "A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allelochemicals") AnnotationAssertion( "CHEBI:62215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allelochemical") SubClassOf( ) # Class: ((1R,2S)-epoxypropylphosphonate(1-)) AnnotationAssertion( "An organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6O4P") AnnotationAssertion( "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1") AnnotationAssertion( "YMDXZJFXQJVXBF-STHAYSLISA-M") AnnotationAssertion( "137.05110") AnnotationAssertion( "137.00092") AnnotationAssertion( "C[C@@H]1O[C@@H]1P(O)([O-])=O") AnnotationAssertion( "MetaCyc:CPD0-1113") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18656958") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydrogen [(2R,3S)-3-methyloxiran-2-yl]phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(1R,2S)-epoxypropylphosphonate") AnnotationAssertion(Annotation( "SUBMITTER") "fosfomycin") AnnotationAssertion(Annotation( "ChEBI") "fosfomycin(1-)") AnnotationAssertion( "CHEBI:62247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-epoxypropylphosphonate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((1R,2S)-epoxypropylphosphonate(2-)) AnnotationAssertion( "An organophosphonate oxoanion obtained by deprotonation of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C3H5O4P") AnnotationAssertion( "InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-2/t2-,3+/m0/s1") AnnotationAssertion( "YMDXZJFXQJVXBF-STHAYSLISA-L") AnnotationAssertion( "136.04320") AnnotationAssertion( "135.99364") AnnotationAssertion( "C[C@@H]1O[C@@H]1P([O-])([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10681332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18656958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3637200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3782953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3900283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6357073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6440482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6725145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6739142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:832538") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2R,3S)-3-methyloxiran-2-yl]phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S)-epoxypropylphosphonate") AnnotationAssertion(Annotation( "ChEBI") "(1R,2S)-epoxypropylphosphonate dianion") AnnotationAssertion(Annotation( "ChEBI") "fosfomycin") AnnotationAssertion(Annotation( "ChEBI") "fosfomycin dianion") AnnotationAssertion(Annotation( "ChEBI") "fosfomycin(2-)") AnnotationAssertion( "CHEBI:62419") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(1R,2S)-epoxypropylphosphonate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor) AnnotationAssertion( "An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1).") AnnotationAssertion( "Wikipedia:Anaplastic_lymphoma_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AATK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AATYK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AATYK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AATYK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ACH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ALK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ALK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ARK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:[protein]-L-tyrosine O-phosphotransferase (receptor-type) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:[protein]-L-tyrosine O-phosphotransferase (receptor-type) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AXL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BRT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bek inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bfgfr inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bsk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-FMS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CAK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CCK4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CD115 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CD135 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CDw135 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CFD1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CKIT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CSF1R inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek11 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cek7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DAlk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DDR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DDR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DKFZp434C1418 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DRT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Dek inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Drosophila Eph kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ECK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EDDR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHA1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHA2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHA6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHA7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHA8 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHB1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHB2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHB3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHB4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHT2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHT3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPHX inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERBB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERBB1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERBB2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERBB3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERBB4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ebk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Eek inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ehk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ehk3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Elk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EphB5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Eyk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGFR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGFR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGFR3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGFR4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLG inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLT1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLT2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLT3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FLT4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FMS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Fv2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HBGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEK11 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEK5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEK6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HEP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HER2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HER3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HER4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HSCR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IGF1R inhibitor") AnnotationAssertion(Annotation( "ChEBI") "INSR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "INSRR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IRR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JTK12 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JTK13 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JTK14 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JWS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "K-SAM inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KDR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KIA0641 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KIAA1079 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KIAA1459 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KIT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "KLG inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Kil inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Kin15 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Kin16 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MCF3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MEN2A/B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MER inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MERTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MEhk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MST1R inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MTC1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MUSK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mdk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mdk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mdk5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mep inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mlk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mlk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mrk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Myk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-SAM inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NEP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NET inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NGL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NOK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRK4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRKR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRKR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NTRKR3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NYK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Neu inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Nsk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Nuk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PCL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDGFRA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDGFRB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PHB6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RET inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RON inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ROR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ROR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ROS1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RSE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RYK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SEA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SKY inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Sek2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Sek3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Sek4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Sfr inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TEK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TIE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TIE1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TIE2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TIF inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TKT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TRK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TRKA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TRKB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TRKC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TRKE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYRO10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYRO3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYRO7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tyro11 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tyro5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tyro6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UFO inhibitor") AnnotationAssertion(Annotation( "ChEBI") "VEGFR1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "VEGFR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "VEGFR3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Vik inhibitor") AnnotationAssertion(Annotation( "ChEBI") "YK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Yrk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "anaplastic lymphoma kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "anaplastic lymphoma kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ephrin-B3 receptor tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "insulin receptor protein-tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "neurite outgrowth regulating kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nork inhibitor") AnnotationAssertion(Annotation( "ChEBI") "novel oncogene with kinase-domain inhibitor") AnnotationAssertion(Annotation( "ChEBI") "receptor protein tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "receptor protein-tyrosine kinase (EC 2.7.10.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "receptor protein-tyrosine kinase (EC 2.7.10.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "receptor protein-tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "receptor protein-tyrosine kinase inhibitors") AnnotationAssertion( "CHEBI:62434") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (indole-3-carboxylate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H6NO2") AnnotationAssertion( "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1") AnnotationAssertion( "KMAKOBLIOCQGJP-UHFFFAOYSA-M") AnnotationAssertion( "160.14940") AnnotationAssertion( "160.04040") AnnotationAssertion( "[O-]C(=O)c1c[nH]c2ccccc12") AnnotationAssertion( "MetaCyc:CPD-13135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12506977") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1H-indole-3-carboxylate") AnnotationAssertion(Annotation( "UniProt") "indole-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:62448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole-3-carboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (signalling molecule) AnnotationAssertion( "A molecular messenger in which the molecule is specifically involved in transmitting information between cells. Such molecules are released from the cell sending the signal, cross over the gap between cells by diffusion, and interact with specific receptors in another cell, triggering a response in that cell by activating a series of enzyme controlled reactions which lead to changes inside the cell.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "signal molecule") AnnotationAssertion(Annotation( "ChEBI") "signal molecules") AnnotationAssertion(Annotation( "ChEBI") "signaling molecule") AnnotationAssertion(Annotation( "ChEBI") "signaling molecules") AnnotationAssertion(Annotation( "ChEBI") "signalling molecules") AnnotationAssertion( "CHEBI:62488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "signalling molecule") SubClassOf( ) # Class: (methyl-branched fatty acid) AnnotationAssertion( "Any branched-chain fatty acid containing methyl branches only.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17030019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747846") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:19933331") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methyl-branched fatty acids") AnnotationAssertion( "CHEBI:62499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl-branched fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (folate(2-)) AnnotationAssertion( "The dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety.") AnnotationAssertion( "-2") AnnotationAssertion( "C19H17N7O6") AnnotationAssertion( "InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-2/t12-/m0/s1") AnnotationAssertion( "OVBPIULPVIDEAO-LBPRGKRZSA-L") AnnotationAssertion( "439.38160") AnnotationAssertion( "439.12513") AnnotationAssertion( "Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-12826") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8181341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34051149") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamate(2-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "MetaCyc") "folate") AnnotationAssertion(Annotation( "UniProt") "folate") AnnotationAssertion(Annotation( "ChEBI") "pteroyl-L-glutamate") AnnotationAssertion(Annotation( "ChEBI") "pteroyl-L-monoglutamate") AnnotationAssertion(Annotation( "ChEBI") "pteroylglutamate") AnnotationAssertion( "CHEBI:62501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "folate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anionic phospholipid) AnnotationAssertion( "Any organophosphate oxoanion that is a negatively charged phospholipid, e.g. phosphatidylserine(1-), phosphatidate(2-), phosphatidylglycerol(1-).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anionic phospholipids") AnnotationAssertion(Annotation( "ChEBI") "phospholipid anion") AnnotationAssertion(Annotation( "ChEBI") "phospholipid anions") AnnotationAssertion( "CHEBI:62643") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anionic phospholipid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic ester) AnnotationAssertion( "An ester where the ester linkage is bonded directly to an aromatic system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic esters") AnnotationAssertion( "CHEBI:62732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic ester") SubClassOf( ) SubClassOf( ) # Class: (aromatic amide) AnnotationAssertion( "An amide in which the amide linkage is bonded directly to an aromatic system.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic amides") AnnotationAssertion( "CHEBI:62733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic amide") SubClassOf( ) SubClassOf( ) # Class: (glycine receptor antagonist) AnnotationAssertion( "An antagonist that blocks glycine receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycine receptor antagonists") AnnotationAssertion( "CHEBI:62754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine receptor antagonist") SubClassOf( ) # Class: (tyrosine derivative) AnnotationAssertion( "An amino acid derivative resulting from reaction of tyrosine at the amino group or the carboxy group, any substitution of phenyl hydrogens, or from the replacement of any hydrogen of tyrosine by a heteroatom. The definition normally excludes peptides containing tyrosine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tyrosine derivatives") AnnotationAssertion( "CHEBI:62761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tyrosine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (reactive nitrogen species) AnnotationAssertion( "A family of nitrogen molecular entities which are highly reactive and derived from nitric oxide (.NO) and superoxide (O2.(-)) produced via the enzymatic activity of inducible nitric oxide synthase 2 (NOS2) and NADPH oxidase respectively.") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12076975") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17667957") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9741578") AnnotationAssertion( "Wikipedia:Reactive_nitrogen_species") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "RNI") AnnotationAssertion(Annotation( "SUBMITTER") "RNS") AnnotationAssertion( "CHEBI:62764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reactive nitrogen species") SubClassOf( ) # Class: (fuel additive) AnnotationAssertion( "Any additive that enhances the efficiency of fuel.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fuel additives") AnnotationAssertion(Annotation( "ChEBI") "fuel enhancer") AnnotationAssertion( "CHEBI:62803") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fuel additive") SubClassOf( ) # Class: (2-bromo-2-(bromomethyl)pentanedinitrile) AnnotationAssertion( "An organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6Br2N2") AnnotationAssertion( "InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2") AnnotationAssertion( "DHVLDKHFGIVEIP-UHFFFAOYSA-N") AnnotationAssertion( "265.93300") AnnotationAssertion( "263.88977") AnnotationAssertion( "BrCC(Br)(CCC#N)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:35691-65-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19321115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19426617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19457305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19470301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19883218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20233547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20940038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21144344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21317857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21325848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21332463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21569742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29079364") AnnotationAssertion( "Patent:CN101595876") AnnotationAssertion( "Patent:CN101595879") AnnotationAssertion( "Patent:CN101617668") AnnotationAssertion( "Patent:CN101642109") AnnotationAssertion( "Patent:EP1188377") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1930600") AnnotationAssertion( "Wikipedia:Methyldibromo_glutaronitrile") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-bromo-2-(bromomethyl)pentanedinitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dibromo-2,4-dicyanobutane") AnnotationAssertion(Annotation( "ChemIDplus") "1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "2-Bromo-2-(bromomethyl)glutaronitrile") AnnotationAssertion(Annotation( "ChemIDplus") "2-Bromo-2-bromomethylglutaronitrile") AnnotationAssertion(Annotation( "ChemIDplus") "Bromothalonil") AnnotationAssertion(Annotation( "ChEBI") "MDGN") AnnotationAssertion(Annotation( "ChemIDplus") "Methyldibromo glutaronitrile") AnnotationAssertion(Annotation( "ChemIDplus") "Methyldibromoglutaronitrile") AnnotationAssertion( "CHEBI:62823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-bromo-2-(bromomethyl)pentanedinitrile") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hepatoprotective agent) AnnotationAssertion( "Any compound that is able to prevent damage to the liver.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antihepatotoxic agent") AnnotationAssertion(Annotation( "ChEBI") "hepatoprotective agents") AnnotationAssertion(Annotation( "ChEBI") "hepatoprotector") AnnotationAssertion( "CHEBI:62868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hepatoprotective agent") SubClassOf( ) # Class: (EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.* (C-N lyase) inhibitor that interferes with the action of phenylalanine ammonia-lyase (EC 4.3.1.24).") AnnotationAssertion( "Wikipedia:Phenylalanine_ammonia-lyase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.24 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.24 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-phenylalanine ammonia-lyase (trans-cinnamate-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-phenylalanine ammonia-lyase (trans-cinnamate-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-phenylalanine ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-phenylalanine ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PAL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PAL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Phe ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Phe ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonia-lyase (EC 4.3.1.24) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonia-lyase (EC 4.3.1.24) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonium-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine ammonium-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenylalanine deaminase inhibitors") AnnotationAssertion( "CHEBI:62871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor") SubClassOf( ) # Class: (EC 1.2.3.1 (aldehyde oxidase) inhibitor) AnnotationAssertion( "An EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor which interferes with the action of aldehyde oxidase (EC 1.2.3.1).") AnnotationAssertion( "Wikipedia:Aldehyde_oxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.1 (aldehyde oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde oxidase (EC 1.2.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde oxidase (EC 1.2.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quinoline oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quinoline oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "retinal oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "retinal oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "retinoic acid synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "retinoic acid synthase inhibitors") AnnotationAssertion( "CHEBI:62872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.2.3.1 (aldehyde oxidase) inhibitor") SubClassOf( ) # Class: (odorant receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates an odorant receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:62873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "odorant receptor agonist") SubClassOf( ) # Class: (EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor) AnnotationAssertion( "An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of a NAD(+) ADP-ribosyltransferase (EC 2.4.2.30).") AnnotationAssertion( "Wikipedia:PARP_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ADP-ribosyltransferase (polymerising) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ADP-ribosyltransferase (polymerising) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ADP-ribosyltransferase (polymerizing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ADP-ribosyltransferase (polymerizing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.30 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.30 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(+) ADP-ribosyltransferase (EC 2.4.2.30) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(+) ADP-ribosyltransferase (EC 2.4.2.30) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(+) ADP-ribosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(+) ADP-ribosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(+):poly(ADP-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(+):poly(ADP-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(+):poly(adenosine-diphosphate-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(+):poly(adenosine-diphosphate-D-ribosyl)-acceptor ADP-D-ribosyl-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PARP") AnnotationAssertion(Annotation( "ChEBI") "PARPs") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "poly(ADP-ribose) synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "poly(adenosine diphosphate ribose) polymerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "poly(adenosine diphosphate ribose) polymerase inhibitors") AnnotationAssertion( "CHEBI:62913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor") SubClassOf( ) # Class: (mycophenolate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C17H19O6") AnnotationAssertion( "InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+") AnnotationAssertion( "HPNSFSBZBAHARI-RUDMXATFSA-M") AnnotationAssertion( "319.32920") AnnotationAssertion( "319.11871") AnnotationAssertion( "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate") AnnotationAssertion(Annotation( "UniProt") "mycophenolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:62932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mycophenolate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosanoid anion) AnnotationAssertion( "The carboxylic acid anion that is the conjugate base of an icosanoid, formed when the carboxy group is deprotonated.") AnnotationAssertion(Annotation( "ChEBI") "icosanoid anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eicosanoid anion") AnnotationAssertion(Annotation( "ChEBI") "eicosanoid anions") AnnotationAssertion(Annotation( "ChEBI") "icosanoid anions") AnnotationAssertion( "CHEBI:62937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosanoid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycosylceramide) AnnotationAssertion( "A ceramide compound formed by the replacement of the glycosidic hydroxy group of a cyclic form of a monosaccharide (or derivative) by a ceramide group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosylceramides") AnnotationAssertion( "CHEBI:62941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosylceramide") SubClassOf( ) SubClassOf( ) # Class: (prostanoid anion) AnnotationAssertion( "An icosanoid anion that is the conjugate base of a prostanoid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostanoid anions") AnnotationAssertion( "CHEBI:62943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostanoid anion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium sulfate) AnnotationAssertion( "An inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils.") AnnotationAssertion( "0") AnnotationAssertion( "H8N2O4S") AnnotationAssertion( "InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)") AnnotationAssertion( "BFNBIHQBYMNNAN-UHFFFAOYSA-N") AnnotationAssertion( "132.14000") AnnotationAssertion( "132.02048") AnnotationAssertion( "[NH4+].[NH4+].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-20-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:7783-20-2") AnnotationAssertion( "KEGG:D08853") AnnotationAssertion( "MetaCyc:NH42SO4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20556652") AnnotationAssertion( "PPDB:36") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343144") AnnotationAssertion( "Wikipedia:Ammonium_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazanium sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(NH4)2SO4") AnnotationAssertion(Annotation( "ChemIDplus") "ammonium sulfate (2:1)") AnnotationAssertion(Annotation( "SUBMITTER") "ammonium sulphate") AnnotationAssertion(Annotation( "IUPAC") "diammonium sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "mascagnite") AnnotationAssertion(Annotation( "ChemIDplus") "sulfuric acid ammonium salt (1:2)") AnnotationAssertion(Annotation( "ChemIDplus") "sulfuric acid, diammonium salt") AnnotationAssertion(Annotation( "ChEBI") "sulphate of ammonia") AnnotationAssertion( "CHEBI:62946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ammonium acetate) AnnotationAssertion( "An ammonium salt obtained by reaction of ammonia with acetic acid. A deliquescent white crystalline solid, it has a relatively low melting point (114degreeC) for a salt. Used as a food acidity regulator, although no longer approved for this purpose in the EU.") AnnotationAssertion( "0") AnnotationAssertion( "C2H7NO2") AnnotationAssertion( "InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3") AnnotationAssertion( "USFZMSVCRYTOJT-UHFFFAOYSA-N") AnnotationAssertion( "77.08250") AnnotationAssertion( "77.04768") AnnotationAssertion( "[NH4+].CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:631-61-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1180897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21165426") AnnotationAssertion( "PPDB:32") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10774525") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3564799") AnnotationAssertion( "Wikipedia:Ammonium_acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonium acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AcONH4") AnnotationAssertion(Annotation( "ChEBI") "CH3CO2NH4") AnnotationAssertion(Annotation( "ChEBI") "CH3COONH4") AnnotationAssertion(Annotation( "ChEBI") "E 264") AnnotationAssertion(Annotation( "ChEBI") "E-264") AnnotationAssertion(Annotation( "ChEBI") "E264") AnnotationAssertion(Annotation( "ChEBI") "INS No. 264") AnnotationAssertion(Annotation( "ChEBI") "NH4OAc") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid, ammonium salt") AnnotationAssertion(Annotation( "ChEBI") "ammonium ethanoate") AnnotationAssertion(Annotation( "IUPAC") "azanium acetate") AnnotationAssertion( "CHEBI:62947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ammonium acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium acetate) AnnotationAssertion( "The magnesium salt of acetic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6MgO4") AnnotationAssertion( "InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2") AnnotationAssertion( "UEGPKNKPLBYCNK-UHFFFAOYSA-L") AnnotationAssertion( "142.39300") AnnotationAssertion( "142.01165") AnnotationAssertion( "[Mg++].CC([O-])=O.CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-72-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:142-72-3") AnnotationAssertion(Annotation( "SUBMITTER") "CAS:142-72-3") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3692530") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetic acid, magnesium salt (2:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Magnesium di(acetate)") AnnotationAssertion(Annotation( "ChemIDplus") "Mg Acetate") AnnotationAssertion(Annotation( "ChEBI") "Mg(II) acetate") AnnotationAssertion(Annotation( "SUBMITTER") "acetic acid magnesium salt") AnnotationAssertion(Annotation( "SUBMITTER") "magnesium diacetate") AnnotationAssertion( "CHEBI:62964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (crystalline cellulose) AnnotationAssertion( "A (1->4)-beta-D-glucan (cellulose) in crystalline form with a structure consisting of several hundred to over ten thousand D-glucose residues joined by beta(1->4) glycosidic linkages.") AnnotationAssertion( "Wikipedia:Cellulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "microcrystalline cellulose") AnnotationAssertion( "CHEBI:62968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crystalline cellulose") SubClassOf( ) SubClassOf( ) # Class: (zinc acetate) AnnotationAssertion( "An acetate salt in which the cationic component is zinc(2+).") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O4Zn") AnnotationAssertion( "InChI=1S/2C2H4O2.Zn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2") AnnotationAssertion( "DJWUNCQRNNEAKC-UHFFFAOYSA-L") AnnotationAssertion( "183.49700") AnnotationAssertion( "181.95575") AnnotationAssertion( "[Zn++].CC([O-])=O.CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:557-34-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:557-34-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20634118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21109379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21381680") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3563830") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "zinc diacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetic acid, zinc salt (2:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Acetic acid, zinc(II) salt") AnnotationAssertion(Annotation( "ChemIDplus") "Dicarbomethoxyzinc") AnnotationAssertion(Annotation( "ChemIDplus") "Zinc acetate anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Zinc di(acetate)") AnnotationAssertion(Annotation( "ChemIDplus") "Zinc(II) acetate") AnnotationAssertion(Annotation( "ChEBI") "Zn(II)Ac2") AnnotationAssertion(Annotation( "SUBMITTER") "Zn(OAc)2") AnnotationAssertion(Annotation( "SUBMITTER") "acetic acid, zinc salt") AnnotationAssertion(Annotation( "SUBMITTER") "zinc diacetate") AnnotationAssertion( "CHEBI:62984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-methylpentane-2,4-diol) AnnotationAssertion( "A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).") AnnotationAssertion( "0") AnnotationAssertion( "C6H14O2") AnnotationAssertion( "InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3") AnnotationAssertion( "SVTBMSDMJJWYQN-UHFFFAOYSA-N") AnnotationAssertion( "118.17420") AnnotationAssertion( "118.09938") AnnotationAssertion( "CC(O)CC(C)(C)O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1098298") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-41-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-41-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14524450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20185893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2529099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:886995") AnnotationAssertion( "PPDB:1315") AnnotationAssertion( "Patent:WO2010048675") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1098298") AnnotationAssertion( "Wikipedia:2-Methyl-2,4-pentanediol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylpentane-2,4-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1,3-Trimethyltrimethylenediol") AnnotationAssertion(Annotation( "ChEBI") "1,1,3-trimethyl-1,3-propanediol") AnnotationAssertion(Annotation( "ChEBI") "1,3,3-trimethyl-1,3-propanediol") AnnotationAssertion(Annotation( "ChEBI") "1,3-dimethyl-3-hydroxybutanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Dihydroxy-2-methylpentane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Methyl pentane-2,4-diol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Methyl-2,4-pentandiol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-2,4-pentanediol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Methyl-2,4-pentanediol") AnnotationAssertion(Annotation( "ChemIDplus") "Hexylene glycol") AnnotationAssertion(Annotation( "SUBMITTER") "MPD") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha,alpha'-trimethyltrimethylene glycol") AnnotationAssertion( "CHEBI:62995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methylpentane-2,4-diol") SubClassOf( ) # Class: (sodium nitrate) AnnotationAssertion( "The inorganic nitrate salt of sodium.") AnnotationAssertion( "0") AnnotationAssertion( "NNaO3") AnnotationAssertion( "InChI=1S/NO3.Na/c2-1(3)4;/q-1;+1") AnnotationAssertion( "VWDWKYIASSYTQR-UHFFFAOYSA-N") AnnotationAssertion( "84.99470") AnnotationAssertion( "84.97759") AnnotationAssertion( "[Na+].[O-][N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7631-99-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343077") AnnotationAssertion( "Wikipedia:Sodium_nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium trioxidonitrate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "Chile saltpeter") AnnotationAssertion(Annotation( "ChemIDplus") "Cubic niter") AnnotationAssertion(Annotation( "ChemIDplus") "Niter") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrate de sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrate of soda") AnnotationAssertion(Annotation( "SUBMITTER") "Nitrate of soda") AnnotationAssertion(Annotation( "ChemIDplus") "Nitric acid monosodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Nitric acid sodium salt (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Nitric acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium saltpeter") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium(I) nitrate (1:1)") AnnotationAssertion( "CHEBI:63005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium nitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium L-tartrate) AnnotationAssertion( "The organic sodium salt that is the disodium salt of L-tartaric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4Na2O6") AnnotationAssertion( "InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1") AnnotationAssertion( "HELHAJAZNSDZJO-OLXYHTOASA-L") AnnotationAssertion( "194.05050") AnnotationAssertion( "193.98033") AnnotationAssertion( "[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:868-18-8") AnnotationAssertion( "Patent:CN101643409") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5319817") AnnotationAssertion( "Wikipedia:Sodium_tartrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium (2R,3R)-2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(R*,R*))-2,3-dihydroxybutanedioic acid, disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Bisodium tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium L-(+)-tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium salt of L-(+)-tartaric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium L-(+)-tartrate") AnnotationAssertion(Annotation( "ChEBI") "Sodium tartrate") AnnotationAssertion(Annotation( "ChemIDplus") "Tartaric acid, disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "disodium (R-(R*,R*))-2,3-dihydroxybutanedioate") AnnotationAssertion(Annotation( "SUBMITTER") "disodium tartrate") AnnotationAssertion( "CHEBI:63017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium L-tartrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium L-tartrate) AnnotationAssertion( "The potassium salt of L-tartaric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C4H4K2O6") AnnotationAssertion( "InChI=1S/C4H6O6.2K/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2/t1-,2-;;/m1../s1") AnnotationAssertion( "AVTYONGGKAJVTE-OLXYHTOASA-L") AnnotationAssertion( "226.26760") AnnotationAssertion( "225.92820") AnnotationAssertion( "[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:921-53-9") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6453065") AnnotationAssertion( "Wikipedia:Potassium_tartrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dipotassium (2R,3R)-2,3-dihydroxybutanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R,3R)-2,3-dihydroxybutanedioic acid, dipotassium salt") AnnotationAssertion(Annotation( "ChEBI") "(2R,3R)-2,3-dihydroxybutanedioic acid, potassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-tartaric acid dipotassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "L-(+)-tartaric acid potassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium tartrate") AnnotationAssertion(Annotation( "ChEBI") "argol") AnnotationAssertion(Annotation( "SUBMITTER") "cream of tartar") AnnotationAssertion(Annotation( "SUBMITTER") "dipotassium tartrate") AnnotationAssertion( "CHEBI:63018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium L-tartrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium dihydrogen phosphate) AnnotationAssertion( "A potassium salt in which dihydrogen phosphate(1-) is the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "H2KO4P") AnnotationAssertion( "InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1") AnnotationAssertion( "GNSKLFRGEWLPPA-UHFFFAOYSA-M") AnnotationAssertion( "136.08550") AnnotationAssertion( "135.93278") AnnotationAssertion( "[K+].OP(O)([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7778-77-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21130014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21931886") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15935277") AnnotationAssertion( "Wikipedia:Monopotassium_phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium dihydrogen phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium dihydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MKP") AnnotationAssertion(Annotation( "ChemIDplus") "Monopotassium dihydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Monopotassium monophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Monopotassium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Monopotassium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Orthophosphoric acid, monopotassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid, monopotassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid, potassium salt (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium acid phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium dihydrogen orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium phosphate") AnnotationAssertion(Annotation( "SUBMITTER") "Potassium phosphate monobasic") AnnotationAssertion(Annotation( "ChemIDplus") "Sorensen's potassium phosphate") AnnotationAssertion( "CHEBI:63036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium dihydrogen phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (caesium chloride) AnnotationAssertion( "The inorganic chloride salt of caesium; each caesium ion is coordinated by eight chlorine ions.") AnnotationAssertion( "0") AnnotationAssertion( "ClCs") AnnotationAssertion( "InChI=1S/ClH.Cs/h1H;/q;+1/p-1") AnnotationAssertion( "AIYUHDOJVYHVIT-UHFFFAOYSA-M") AnnotationAssertion( "168.35800") AnnotationAssertion( "167.87430") AnnotationAssertion( "[Cl-].[Cs+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7647-17-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7647-17-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11058836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:698485") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3534981") AnnotationAssertion( "Wikipedia:Cesium_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "caesium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cesium monochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Tricesium trichloride") AnnotationAssertion(Annotation( "ChEBI") "caesium monochloride") AnnotationAssertion(Annotation( "ChEBI") "caesium(I) chloride") AnnotationAssertion(Annotation( "SUBMITTER") "cesium chloride") AnnotationAssertion(Annotation( "ChEBI") "cesium(I) chloride") AnnotationAssertion( "CHEBI:63039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "caesium chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese(II) chloride) AnnotationAssertion( "An inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2Mn") AnnotationAssertion( "InChI=1S/2ClH.Mn/h2*1H;/q;;+2/p-2") AnnotationAssertion( "GLFNIEUTAYBVOC-UHFFFAOYSA-L") AnnotationAssertion( "125.84400") AnnotationAssertion( "124.87575") AnnotationAssertion( "Cl[Mn]Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7773-01-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7773-01-5") AnnotationAssertion( "MetaCyc:CPD0-2394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:101555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:146543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19801673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3143594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4476198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4771199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:98204") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8128170") AnnotationAssertion( "Wikipedia:Manganese(II)_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(2+) dichloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Mangandichlorid") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese bichloride") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese(II) chloride (1:2)") AnnotationAssertion(Annotation( "ChemIDplus") "Manganous chloride") AnnotationAssertion(Annotation( "ChEBI") "dichlorure de manganese") AnnotationAssertion(Annotation( "ChEBI") "manganese(II) dichloride") AnnotationAssertion(Annotation( "SUBMITTER") "manganous chloride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "manganous dichloride") AnnotationAssertion( "CHEBI:63041") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese(II) chloride") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium nitrate) AnnotationAssertion( "The inorganic nitrate salt of potassium.") AnnotationAssertion( "0") AnnotationAssertion( "KNO3") AnnotationAssertion( "InChI=1S/K.NO3/c;2-1(3)4/q+1;-1") AnnotationAssertion( "FGIUAXJPYTZDNR-UHFFFAOYSA-N") AnnotationAssertion( "101.10320") AnnotationAssertion( "100.95152") AnnotationAssertion( "[K+].[O-][N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7757-79-1") AnnotationAssertion(Annotation( "SUBMITTER") "KEGG:D02051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20062955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21566718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21770249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21905227") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16014598") AnnotationAssertion( "Wikipedia:Potassium_nitrate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium nitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Kaliumnitrat") AnnotationAssertion(Annotation( "ChemIDplus") "Niter") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrate of potash") AnnotationAssertion(Annotation( "ChemIDplus") "Nitre") AnnotationAssertion(Annotation( "ChemIDplus") "Nitric acid, potassium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Salt peter") AnnotationAssertion(Annotation( "ChemIDplus") "Saltpeter") AnnotationAssertion(Annotation( "SUBMITTER") "saltpetre") AnnotationAssertion( "CHEBI:63043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium nitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium acetate) AnnotationAssertion( "An acetate salt comprising equal numbers of acetate and lithium ions.") AnnotationAssertion( "0") AnnotationAssertion( "C2H3LiO2") AnnotationAssertion( "InChI=1S/C2H4O2.Li/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1") AnnotationAssertion( "XIXADJRWDQXREU-UHFFFAOYSA-M") AnnotationAssertion( "65.98500") AnnotationAssertion( "66.02931") AnnotationAssertion( "[Li+].CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:546-89-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:546-89-4") AnnotationAssertion( "KEGG:D08134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15256819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21562715") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3564320") AnnotationAssertion( "Wikipedia:Lithium_acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AcOLi") AnnotationAssertion(Annotation( "ChEBI") "CH3CO2Li") AnnotationAssertion(Annotation( "ChEBI") "CH3COOLi") AnnotationAssertion(Annotation( "ChEBI") "LiOAc") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Quilonorm") AnnotationAssertion(Annotation( "SUBMITTER") "acetic acid lithium salt") AnnotationAssertion(Annotation( "ChemIDplus") "acetic acid, lithium salt") AnnotationAssertion(Annotation( "ChEBI") "anhydrous lithium acetate") AnnotationAssertion(Annotation( "ChEBI") "lithium acetate (anh.)") AnnotationAssertion(Annotation( "ChEBI") "lithium acetate (anhydrous)") AnnotationAssertion(Annotation( "ChEBI") "lithium ethanoate") AnnotationAssertion( "CHEBI:63045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (emulsifier) AnnotationAssertion( "The chemical role played by a substance that stabilizes an emulsion by increasing its kinetic stability.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "emulgent") AnnotationAssertion(Annotation( "ChEBI") "emulgents") AnnotationAssertion(Annotation( "ChEBI") "emulsifiers") AnnotationAssertion( "CHEBI:63046") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emulsifier") SubClassOf( ) # Class: (food emulsifier) AnnotationAssertion( "A food additive used to form or maintain a uniform emulsion of two (or more) phases in a food.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food emulsifiers") AnnotationAssertion( "CHEBI:63047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food emulsifier") SubClassOf( ) SubClassOf( ) # Class: (1,3-thiazolium cation) AnnotationAssertion( "An organic cation resulting from protonation or quaternisation at the 3-position of any 1,3-thiazole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-thiazolium cations") AnnotationAssertion( "CHEBI:63048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,3-thiazolium cation") SubClassOf( ) SubClassOf( ) # Class: (diammonium hydrogen phosphate) AnnotationAssertion( "An inorganic phosphate, being the diammonium salt of phosphoric acid. The commercially available fertilizer has an analysis of 18-46-0 (N-P2O5-K2O) and is marketed under the name diammonium phosphate or DAP.") AnnotationAssertion( "0") AnnotationAssertion( "H9N2O4P") AnnotationAssertion( "InChI=1S/2H3N.H3O4P/c;;1-5(2,3)4/h2*1H3;(H3,1,2,3,4)") AnnotationAssertion( "MNNHAPBLZZVQHP-UHFFFAOYSA-N") AnnotationAssertion( "132.05620") AnnotationAssertion( "132.02999") AnnotationAssertion( "[NH4+].[NH4+].OP([O-])([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND605706973") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7783-28-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7783-28-0") AnnotationAssertion( "Chemspider:22946") AnnotationAssertion( "FooDB:FDB013357") AnnotationAssertion( "MetaCyc:CPD0-2503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23932744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26883345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27132228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28036078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28800908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29381906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31335111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31767424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32238851") AnnotationAssertion( "PPDB:2906") AnnotationAssertion( "Wikipedia:Diammonium_phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium hydrogen phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diammonium hydrogen phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diazanium hydrogen phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium monohydrogen orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium orthophosphate dibasic") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium phosphate, dibasic") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium acid phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium hydrogen orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium monohydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Dibasic ammonium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrogen diammonium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphoric acid, diammonium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Secondary ammonium phosphate") AnnotationAssertion(Annotation( "SUBMITTER") "ammonium monohydrogen phosphate") AnnotationAssertion(Annotation( "SUBMITTER") "ammonium phosphate dibasic") AnnotationAssertion(Annotation( "SUBMITTER") "diammonium phosphate") AnnotationAssertion( "CHEBI:63051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diammonium hydrogen phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zinc cation) AnnotationAssertion( "Any zinc ion that is positively charged.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zinc cations") AnnotationAssertion( "CHEBI:63056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zinc cation") SubClassOf( ) SubClassOf( ) # Class: (phase-transfer catalyst) AnnotationAssertion( "A catalyst that facilitates the migration of a reactant from one phase into another phase where reaction occurs.") AnnotationAssertion( "Wikipedia:Phase_transfer_catalyst") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PTC") AnnotationAssertion(Annotation( "ChEBI") "phase transfer catalyst") AnnotationAssertion(Annotation( "ChEBI") "phase transfer catalysts") AnnotationAssertion(Annotation( "ChEBI") "phase-transfer catalysts") AnnotationAssertion( "CHEBI:63060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phase-transfer catalyst") SubClassOf( ) # Class: (aluminium cation) AnnotationAssertion( "An aluminium atom having a positive net electric charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Al cation") AnnotationAssertion(Annotation( "ChEBI") "Al cations") AnnotationAssertion(Annotation( "ChEBI") "aluminium cations") AnnotationAssertion( "CHEBI:63062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium cation") SubClassOf( ) SubClassOf( ) # Class: (beta-alaninate) AnnotationAssertion( "A beta-amino-acid anion that is the conjugate base of beta-alanine.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/p-1") AnnotationAssertion( "UCMIRNVEIXFBKS-UHFFFAOYSA-M") AnnotationAssertion( "88.08520") AnnotationAssertion( "88.04040") AnnotationAssertion( "NCCC([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3536336") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-aminopropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-alaninate anion") AnnotationAssertion(Annotation( "ChEBI") "beta-alaninate(1-)") AnnotationAssertion( "CHEBI:63070") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-alaninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-formoterol) AnnotationAssertion( "An N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O4") AnnotationAssertion( "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1") AnnotationAssertion( "BPZSYCZIITTYBL-ORAYPTAESA-N") AnnotationAssertion( "344.40490") AnnotationAssertion( "344.17361") AnnotationAssertion( "[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1") AnnotationAssertion( "LINCS:LSM-4251") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7861826") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-formoterol") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formaldehyde") AnnotationAssertion( "CHEBI:63081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-formoterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide) AnnotationAssertion( "A phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O4") AnnotationAssertion( "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)") AnnotationAssertion( "BPZSYCZIITTYBL-UHFFFAOYSA-N") AnnotationAssertion( "344.40490") AnnotationAssertion( "344.17361") AnnotationAssertion( "[H]C(=O)Nc1cc(ccc1O)C(O)CNC(C)Cc1ccc(OC)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73573-87-2") AnnotationAssertion( "KEGG:C07805") AnnotationAssertion( "KEGG:D07990") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2'-hydroxy-5'-(1-hydroxy-2-((p-methoxy-alpha-methylphenethyl)amino)ethyl)formanilide") AnnotationAssertion(Annotation( "ChEBI") "2'-hydroxy-5'-{1-hydroxy-2-[(p-methoxy-alpha-methylphenethyl)amino]ethyl}formanilide") AnnotationAssertion(Annotation( "ChEBI") "N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)-1-methylethyl]amino}ethyl)phenyl]formamide") AnnotationAssertion( "CHEBI:63082") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor) AnnotationAssertion( "An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of purine nucleoside phosphorylase (EC 2.4.2.1).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PNPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PNPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PUNPI inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PUNPI inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PUNPII inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PUNPII inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosine phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosine phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inosine-guanosine phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inosine-guanosine phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleotide phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleotide phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine deoxynucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine deoxynucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine deoxyribonucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine deoxyribonucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine nucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine ribonucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside phosphorylase (EC 2.4.2.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside phosphorylase (EC 2.4.2.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside:phosphate ribosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "purine-nucleoside:phosphate ribosyltransferase inhibitors") AnnotationAssertion( "CHEBI:63090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor") SubClassOf( ) # Class: (arformoterol(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the non-formylated amino group of arformoterol.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H25N2O4") AnnotationAssertion( "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m1/s1") AnnotationAssertion( "BPZSYCZIITTYBL-YJYMSZOUSA-O") AnnotationAssertion( "345.41280") AnnotationAssertion( "345.18088") AnnotationAssertion( "[H]C(=O)Nc1cc(ccc1O)[C@@H](O)C[NH2+][C@H](C)Cc1ccc(OC)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-formoterol(1+)") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-formoterol(1+)") AnnotationAssertion( "CHEBI:63107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arformoterol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-formoterol(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H25N2O4") AnnotationAssertion( "InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1/t13-,19+/m0/s1") AnnotationAssertion( "BPZSYCZIITTYBL-ORAYPTAESA-O") AnnotationAssertion( "345.41280") AnnotationAssertion( "345.18088") AnnotationAssertion( "[H]C(=O)Nc1cc(ccc1O)[C@H](O)C[NH2+][C@@H](C)Cc1ccc(OC)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-{(2S)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-formoterol(1+)") AnnotationAssertion( "CHEBI:63110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-formoterol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (formoterol(1+)) AnnotationAssertion( "A racemate consisting of equal amounts of arformoterol(1+) and (S,S)-formoterol(1+).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(2R)-N-{(2R)-2-[3-(formylamino)-4-hydroxyphenyl]-2-hydroxyethyl}-1-(4-methoxyphenyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-formoterol(1+)") AnnotationAssertion( "CHEBI:63111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formoterol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fingolimod(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of fingolimod.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H34NO2") AnnotationAssertion( "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1") AnnotationAssertion( "KKGQTZUTZRNORY-UHFFFAOYSA-O") AnnotationAssertion( "308.47880") AnnotationAssertion( "308.25841") AnnotationAssertion( "CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fingolimod cation") AnnotationAssertion( "CHEBI:63113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fingolimod(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingosine-1-phosphate receptor agonist) AnnotationAssertion( "An agonist that binds to and activates sphingosine 1-phosphate receptors.") AnnotationAssertion( "CHEBI:63172") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EDG receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "S1P receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "S1P receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "SIP agonist") AnnotationAssertion(Annotation( "ChEBI") "SIP agonists") AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "sphingosine-1-phosphate receptor agonists") AnnotationAssertion( "CHEBI:63114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine-1-phosphate receptor agonist") SubClassOf( ) # Class: (fingolimod) AnnotationAssertion( "An aminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position. It is a sphingosine 1-phosphate receptor modulator used for the treatment of relapsing-remitting multiple sclerosis. A prodrug, fingolimod is phosphorylated by sphingosine kinase to active metabolite fingolimod-phosphate, a structural analogue of sphingosine 1-phosphate.") AnnotationAssertion( "0") AnnotationAssertion( "C19H33NO2") AnnotationAssertion( "InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3") AnnotationAssertion( "KKGQTZUTZRNORY-UHFFFAOYSA-N") AnnotationAssertion( "307.47080") AnnotationAssertion( "307.25113") AnnotationAssertion( "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:162359-55-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:162359-55-9") AnnotationAssertion( "DrugBank:DB08868") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4167") AnnotationAssertion( "KEGG:D10001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11888913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16571654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17203219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19940275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21045200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21045201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21280229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21394595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21456524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21459808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21652609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21669553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21789537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21790210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21838759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21845450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21906625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21955849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23073075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23167788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23211038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23223539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23471662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23508350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23518370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23531349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23541049") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7811195") AnnotationAssertion( "Wikipedia:Fingolimod") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "FTY-720") AnnotationAssertion(Annotation( "ChEBI") "FTY720") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fingolimod") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fingolimod") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fingolimodum") AnnotationAssertion( "CHEBI:63115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fingolimod") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EDTA(3-)) AnnotationAssertion( "A tetracarboxylic acid anion formed by deprotonation of three of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).") AnnotationAssertion( "-3") AnnotationAssertion( "C10H13N2O8") AnnotationAssertion( "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3") AnnotationAssertion( "KCXVZYZYPLLWCC-UHFFFAOYSA-K") AnnotationAssertion( "289.21880") AnnotationAssertion( "289.06884") AnnotationAssertion( "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}imino)diacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EDTA(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.3.13 (alcohol oxidase) inhibitor) AnnotationAssertion( "An EC 1.1.3.* (oxidoreductase acting on donor CH-OH group, oxygen as acceptor) inhibitor that interferes with the action of alcohol oxidase (EC 1.1.3.13).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.13 (alcohol oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.13 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.13 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol oxidase (EC 1.1.3.13) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol oxidase (EC 1.1.3.13) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alcohol:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alcohol:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ethanol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ethanol oxidase inhibitors") AnnotationAssertion( "CHEBI:63156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.3.13 (alcohol oxidase) inhibitor") SubClassOf( ) # Class: (EC 4.2.1.22 (cystathionine beta-synthase) inhibitor) AnnotationAssertion( "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the action of cystathionine beta-synthase (EC 4.2.1.22).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.22 (cystathionine beta-synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.22 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.22 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydro-lyase (adding homocysteine) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydro-lyase (adding homocysteine) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydro-lyase (adding homocysteine; L-cystathionine-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydro-lyase (adding homocysteine; L-cystathionine-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-thionase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-thionase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystathionine beta-synthase (EC 4.2.1.22) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystathionine beta-synthase (EC 4.2.1.22) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystathionine beta-synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystathionine beta-synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cystathionine-beta-synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cystathionine-beta-synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cysteine synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cysteine synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methylcysteine synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methylcysteine synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine sulfhydrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine sulfhydrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine sulfhydrylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine sulfhydrylase inhibitors") AnnotationAssertion( "CHEBI:63157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.2.1.22 (cystathionine beta-synthase) inhibitor") SubClassOf( ) # Class: (glycosyl compound) AnnotationAssertion( "A carbohydrate derivative arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to an oxygen, carbon, nitrogen or sulfur atom of a separate entity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycosyl compounds") AnnotationAssertion( "CHEBI:63161") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycosyl compound") SubClassOf( ) # Class: (ribonucleoside monophosphate oxoanion) AnnotationAssertion( "An organophosphate oxoanion resulting from deprotonation of at least one of the acidic hydroxy groups from the phosphate moiety of a ribonucleoside monophosphate.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside monophosphate oxoanions") AnnotationAssertion( "CHEBI:63165") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribonucleoside monophosphate oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peptidomimetic) AnnotationAssertion( "A small protein-like chain designed to mimic a peptide.") AnnotationAssertion( "Wikipedia:Peptidomimetic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peptidomimetics") AnnotationAssertion( "CHEBI:63175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peptidomimetic") SubClassOf( ) # Class: (pramipexole(2+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole.") AnnotationAssertion( "+2") AnnotationAssertion( "C10H19N3S") AnnotationAssertion( "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+2/t7-/m0/s1") AnnotationAssertion( "FASDKYOPVNHBLU-ZETCQYMHSA-P") AnnotationAssertion( "213.34300") AnnotationAssertion( "213.12887") AnnotationAssertion( "CCC[NH2+][C@H]1CCc2[nH+]c(N)sc2C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pramipexole(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (reducing agent) AnnotationAssertion( "The element or compound in a reduction-oxidation (redox) reaction that donates an electron to another species.") AnnotationAssertion( "Wikipedia:Reducing_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "reducer") AnnotationAssertion(Annotation( "ChEBI") "reducers") AnnotationAssertion(Annotation( "ChEBI") "reducing agents") AnnotationAssertion(Annotation( "ChEBI") "reductant") AnnotationAssertion(Annotation( "ChEBI") "reductants") AnnotationAssertion( "CHEBI:63247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "reducing agent") SubClassOf( ) # Class: (oxidising agent) AnnotationAssertion( "A substance that removes electrons from another reactant in a redox reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxidant") AnnotationAssertion(Annotation( "ChEBI") "oxidants") AnnotationAssertion(Annotation( "ChEBI") "oxidiser") AnnotationAssertion(Annotation( "ChEBI") "oxidisers") AnnotationAssertion(Annotation( "ChEBI") "oxidising agents") AnnotationAssertion(Annotation( "ChEBI") "oxidizer") AnnotationAssertion(Annotation( "ChEBI") "oxidizers") AnnotationAssertion(Annotation( "ChEBI") "oxidizing agent") AnnotationAssertion(Annotation( "ChEBI") "oxidizing agents") AnnotationAssertion( "CHEBI:63248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxidising agent") SubClassOf( ) # Class: (carbohydrate derivative) AnnotationAssertion( "Any organooxygen compound derived from a carbohydrate by replacement of one or more hydroxy group(s) by an amino group, a thiol group or similar heteroatomic groups. The term also includes derivatives of these compounds.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate derivatives") AnnotationAssertion(Annotation( "ChEBI") "derivatised carbohydrate") AnnotationAssertion(Annotation( "ChEBI") "derivatised carbohydrates") AnnotationAssertion(Annotation( "ChEBI") "derivatized carbohydrate") AnnotationAssertion(Annotation( "ChEBI") "derivatized carbohydrates") AnnotationAssertion( "CHEBI:63299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barium salt) AnnotationAssertion( "An alkaline earth salt that has barium(2+) as the cation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "barium salts") AnnotationAssertion( "CHEBI:63320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barium salt") SubClassOf( ) SubClassOf( ) # Class: (sodium-dependent Pi-transporter inhibitor) AnnotationAssertion( "Any substance that inhibits the action of sodium-dependent Pi-transporters.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NPC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Na-Pi inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium-dependent inorganic phosphate cotransporter inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium-dependent inorganic phosphate transporter inhibitor") AnnotationAssertion( "CHEBI:63330") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium-dependent Pi-transporter inhibitor") SubClassOf( ) # Class: (EC 3.1.3.1 (alkaline phosphatase) inhibitor) AnnotationAssertion( "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of alkaline phosphatase (EC 3.1.3.1).") AnnotationAssertion( "Wikipedia:Alkaline_phosphatase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.1 (alkaline phosphatase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkaline phenyl phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkaline phenyl phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphatase (EC 3.1.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphatase (EC 3.1.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphomonoesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkaline phosphomonoesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "orthophosphoric-monoester phosphohydrolase (alkaline optimum) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphate-monoester phosphohydrolase (alkaline optimum) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphate-monoester phosphohydrolase (alkaline optimum) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphomonoesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphomonoesterase inhibitors") AnnotationAssertion( "CHEBI:63332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.3.1 (alkaline phosphatase) inhibitor") SubClassOf( ) # Class: (disaccharide derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from a disaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "disaccharide derivatives") AnnotationAssertion( "CHEBI:63353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "disaccharide derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monosaccharide derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from a monosaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monosaccharide derivatives") AnnotationAssertion( "CHEBI:63367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monosaccharide derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexose derivative) AnnotationAssertion( "A monosaccharide derivative that is formally obtained from a hexose.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexose derivatives") AnnotationAssertion( "CHEBI:63385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexose derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etoricoxib) AnnotationAssertion( "A member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15ClN2O2S") AnnotationAssertion( "InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3") AnnotationAssertion( "MNJVRJDLRVPLFE-UHFFFAOYSA-N") AnnotationAssertion( "358.84200") AnnotationAssertion( "358.05428") AnnotationAssertion( "Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O") AnnotationAssertion( "CHEBI:106706") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:202409-33-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:202409-33-4") AnnotationAssertion( "DrugBank:DB01628") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1113") AnnotationAssertion( "KEGG:C11718") AnnotationAssertion( "KEGG:D03710") AnnotationAssertion( "LINCS:LSM-5650") AnnotationAssertion( "PDBeChem:5CH") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11327589") AnnotationAssertion(Annotation( "ChEMBL") "PMID:14761182") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15239665") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15454242") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15916445") AnnotationAssertion( "Wikipedia:Etoricoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine") AnnotationAssertion(Annotation( "ChEMBL") "ETORICOXIB") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etoricoxib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl") AnnotationAssertion(Annotation( "ChEMBL") "5-chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "L791456") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etoricoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etoricoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etoricoxibum") AnnotationAssertion( "CHEBI:6339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etoricoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketohexose derivative) AnnotationAssertion( "A hexose derivative that is formally obtained from a ketohexose.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketohexose derivatives") AnnotationAssertion( "CHEBI:63391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketohexose derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentose derivative) AnnotationAssertion( "A monosaccharide derivative that is formally obtained from a pentose.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentose derivatives") AnnotationAssertion( "CHEBI:63409") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentose derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alditol derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from an alditol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alditol derivatives") AnnotationAssertion( "CHEBI:63423") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alditol derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (labetalol) AnnotationAssertion( "A diastereoisomeric mixture of approximately equal amounts of all four possible stereoisomers ((R,S)-labetolol, (S,R)-labetolol, (S,S)-labetalol and (R,R)-labetalol). It is an adrenergic antagonist used to treat high blood pressure.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2948416") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36894-69-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:36894-69-6") AnnotationAssertion( "DrugBank:DB00598") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1531") AnnotationAssertion( "HMDB:HMDB0014736") AnnotationAssertion( "KEGG:C07063") AnnotationAssertion( "KEGG:D08106") AnnotationAssertion( "LINCS:LSM-1282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1447344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16795017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21908132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22300487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22528277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23055089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31643185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32709242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33210850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33424327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33638710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33893609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34217067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35075411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7295463") AnnotationAssertion( "Patent:DE2032642") AnnotationAssertion( "Patent:US4012444") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2948416") AnnotationAssertion( "Wikipedia:Labetalol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-{1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl}benzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Labetalol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide") AnnotationAssertion(Annotation( "ChEBI") "kabetalol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "labetalol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "labetalolum") AnnotationAssertion( "CHEBI:6343") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "labetalol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexitol derivative) AnnotationAssertion( "An alditol derivative that is formally obtained from a hexitol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hexitol derivatives") AnnotationAssertion( "CHEBI:63430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexitol derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucitol derivative) AnnotationAssertion( "A hexitol derivative that is formally obtained from a glucitol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucitol derivatives") AnnotationAssertion( "CHEBI:63433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucitol derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate acid derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from a carbohydrate acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid derivatives") AnnotationAssertion( "CHEBI:63436") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fibroblast growth factor receptor antagonist) AnnotationAssertion( "An antagonist at the fibroblast growth factor receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGFR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fibroblast growth factor receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "fibroblast growth factor receptor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fibroblast growth factor receptor inhibitors") AnnotationAssertion( "CHEBI:63457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fibroblast growth factor receptor antagonist") SubClassOf( ) # Class: (sulfur-containing amino-acid anion) AnnotationAssertion( "A sulfur-containing amino acid whose alpha-carboxylic acid group is ionized (not protonated).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfur-containing amino-acid anions") AnnotationAssertion( "CHEBI:63470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfur-containing amino-acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (branched-chain amino-acid anion) AnnotationAssertion( "A branched-chain amino acid whose alpha-carboxylic acid group is ionized.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "branched-chain amino-acid anions") AnnotationAssertion( "CHEBI:63471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "branched-chain amino-acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic amino-acid anion) AnnotationAssertion( "An aromatic amino acid whose alpha-carboxylic acid group is ionized (non-protonated).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic amino-acid anions") AnnotationAssertion( "CHEBI:63473") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic amino-acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iodothyroninate) AnnotationAssertion( "An iodothyronine whose alpha carboxylic acid group of the tyrosine is ionized (not protonated).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iodothyroninates") AnnotationAssertion( "CHEBI:63477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iodothyroninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (explosive) AnnotationAssertion( "A substance capable of undergoing rapid and highly exothermic decomposition.") AnnotationAssertion( "Wikipedia:Explosive_material") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "explosive compound") AnnotationAssertion(Annotation( "ChEBI") "explosive compounds") AnnotationAssertion(Annotation( "ChEBI") "explosive material") AnnotationAssertion(Annotation( "ChEBI") "explosives") AnnotationAssertion(Annotation( "ChEBI") "explosives chemical") AnnotationAssertion(Annotation( "ChEBI") "explosives chemicals") AnnotationAssertion( "CHEBI:63490") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "explosive") SubClassOf( ) # Class: (EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of Na(+)/K(+)-transporting ATPase (EC 3.6.3.9).") AnnotationAssertion( "Wikipedia:Sodium-potassium_ATPase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-pump inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-pump inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-transporting ATPase (EC 3.6.3.9) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-transporting ATPase (EC 3.6.3.9) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Na(+)/K(+)-transporting ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium pump inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium pump inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium-potassium adenosine triphosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium-potassium adenosine triphosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium-potassium pump inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium-potassium pump inhibitors") AnnotationAssertion( "CHEBI:63510") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor") SubClassOf( ) # Class: (gonadotropin releasing hormone agonist) AnnotationAssertion( "Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.") AnnotationAssertion( "Wikipedia:Gonadotropin-releasing_hormone_agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GnRH agonist") AnnotationAssertion(Annotation( "ChEBI") "GnRH agonists") AnnotationAssertion(Annotation( "ChEBI") "GnRH-A") AnnotationAssertion(Annotation( "ChEBI") "gonadotrophin releasing hormone agonist") AnnotationAssertion(Annotation( "ChEBI") "gonadotrophin releasing hormone agonists") AnnotationAssertion(Annotation( "ChEBI") "gonadotropin releasing hormone agonists") AnnotationAssertion( "CHEBI:63533") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gonadotropin releasing hormone agonist") SubClassOf( ) # Class: (monoamine) AnnotationAssertion( "An aralylamino compound which contains one amino group connected to an aromatic ring by a two-carbon chain. Monoamines are derived from aromatic amino acids like phenylalanine, tyrosine, tryptophan, and the thyroid hormones by the action of aromatic amino acid decarboxylase enzymes.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21822758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21993877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22005599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22082101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22153577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22213370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22218931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22342987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371656") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoamines") AnnotationAssertion(Annotation( "ChEBI") "naturally occurring monoamine") AnnotationAssertion(Annotation( "ChEBI") "naturally occurring monoamines") AnnotationAssertion( "CHEBI:63534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoamine") SubClassOf( ) # Class: (carbohydrate acid derivative anion) AnnotationAssertion( "A carboxylic acid anion resulting from the deprotonation of the carboxy group of a carbohydrate acid derivative.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid anion derivative") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid anion derivatives") AnnotationAssertion(Annotation( "ChEBI") "carbohydrate acid derivative anions") AnnotationAssertion( "CHEBI:63551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrate acid derivative anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cocamidopropyl betaine) AnnotationAssertion( "A mixture of carboxamidopropyl betaines derived from fatty acids of varying chain lengths. The principal component is lauramidopropyl betaine.") AnnotationAssertion( "0") AnnotationAssertion( "C8H15N2O3R") AnnotationAssertion( "187.217") AnnotationAssertion( "187.10827") AnnotationAssertion( "C[N+](C)(CCCNC([*])=O)CC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61789-40-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15805603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18627690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19134430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21082243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21392028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21514987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22869896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24408863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25705107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27473511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29128745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31874208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32886632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32988195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33202134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33675556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34830038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35051338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35518736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36058078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36372425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36444776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36525828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36539549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36778663") AnnotationAssertion( "Wikipedia:Cocamidopropyl_betaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Alkateric Cab-A") AnnotationAssertion(Annotation( "ChEBI") "CAPB") AnnotationAssertion(Annotation( "ChemIDplus") "Coco Amido Betaine") AnnotationAssertion(Annotation( "ChemIDplus") "Cocoamidopropylbetaine") AnnotationAssertion(Annotation( "ChemIDplus") "Coconut oil amidopropyl betaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-cocoamidopropyl)-N,N-dimethyl-N-carboxymethyl betaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-cocoamidopropyl)-N,N-dimethyl-N-carboxymethylammonium hydroxide, inner salt") AnnotationAssertion(Annotation( "ChemIDplus") "N-(coco alkyl) amido propyl dimethyl betaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(cocoamidopropyl)-N,N-dimethyl-N-carboxymethyl ammonium, betaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-cocamidopropyl-N,N-dimethylglycine, hydroxide, inner salt") AnnotationAssertion(Annotation( "ChEBI") "cocamidopropylbetaine") AnnotationAssertion( "CHEBI:63554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cocamidopropyl betaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lauramidopropyl betaine) AnnotationAssertion( "An ammonium betaine in which the the ammonium nitrogen is substituted by two methyl groups and a lauramidopropyl group. It is the major (>50%) component of cocamidopropyl betaine.") AnnotationAssertion( "0") AnnotationAssertion( "C19H38N2O3") AnnotationAssertion( "InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)") AnnotationAssertion( "MRUAUOIMASANKQ-UHFFFAOYSA-N") AnnotationAssertion( "342.524") AnnotationAssertion( "342.28824") AnnotationAssertion( "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606794112") AnnotationAssertion(Annotation( "ChEBI") "CAS:4292-10-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34270265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34626523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34802246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35497628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35745785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36372425") AnnotationAssertion( "Patent:CN101816625") AnnotationAssertion( "Patent:US7578857") AnnotationAssertion( "Patent:WO2010074717") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[3-(dodecanoylamino)propyl](dimethyl)azaniumyl}acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3-lauramidopropyl)dimethylbetaine") AnnotationAssertion(Annotation( "ChEBI") "N-(dodecylamidopropyl)-N,N-dimethylammonium betaine") AnnotationAssertion(Annotation( "ChEBI") "N-lauroylaminopropyl-N,N-dimethyl-N-carboxymethylammonium betaine") AnnotationAssertion(Annotation( "ChEBI") "dimethyl(lauramidopropyl)betaine") AnnotationAssertion(Annotation( "ChEBI") "dodecanamidopropyl betaine") AnnotationAssertion(Annotation( "ChEBI") "lauroylamide propylbetaine") AnnotationAssertion(Annotation( "ChEBI") "lauryl amido propyl betaine") AnnotationAssertion(Annotation( "ChEBI") "laurylamidopropyl-N,N-dimethylacetic acid betaine") AnnotationAssertion( "CHEBI:63555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lauramidopropyl betaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tixocortol) AnnotationAssertion( "A steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O4S") AnnotationAssertion( "InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "YWDBSCORAARPPF-VWUMJDOOSA-N") AnnotationAssertion( "378.52500") AnnotationAssertion( "378.18648") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CS") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61951-99-3") AnnotationAssertion( "KEGG:D08610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19463232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:508723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6584691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7392608") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5356025") AnnotationAssertion( "Wikipedia:Tixocortol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,17-dihydroxy-21-sulfanylpregn-4-ene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(11beta)-11,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tixocortol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tixocortolum") AnnotationAssertion( "CHEBI:63560") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tixocortol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucocorticoid receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a glucocorticoid receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucocorticoid receptor agonists") AnnotationAssertion( "CHEBI:63562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucocorticoid receptor agonist") SubClassOf( ) # Class: (oligosaccharide derivative) AnnotationAssertion( "A carbohydrate derivative that is formally obtained from an oligosaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-glycosylglycoside derivative") AnnotationAssertion(Annotation( "ChEBI") "O-glycosylglycoside derivatives") AnnotationAssertion(Annotation( "ChEBI") "oligosaccharide derivatives") AnnotationAssertion( "CHEBI:63563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oligosaccharide derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentasaccharide derivative) AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from a pentasaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentasaccharide derivatives") AnnotationAssertion( "CHEBI:63566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentasaccharide derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrasaccharide derivative) AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from a tetrasaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrasaccharide derivatives") AnnotationAssertion( "CHEBI:63567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrasaccharide derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trisaccharide derivative) AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from a trisaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trisaccharide derivatives") AnnotationAssertion( "CHEBI:63571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trisaccharide derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lamivudine) AnnotationAssertion( "A monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11N3O3S") AnnotationAssertion( "InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1") AnnotationAssertion( "JTEGQNOMFQHVDC-NKWVEPMBSA-N") AnnotationAssertion( "229.25600") AnnotationAssertion( "229.05211") AnnotationAssertion( "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1") AnnotationAssertion( "CHEBI:6366") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134678-17-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:134678-17-4") AnnotationAssertion( "DrugBank:DB00709") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1539") AnnotationAssertion( "KEGG:C07065") AnnotationAssertion( "KEGG:D00353") AnnotationAssertion( "LINCS:LSM-5215") AnnotationAssertion( "PDBeChem:3TC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12135009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19783232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21465499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21721935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21851334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22001270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22028068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22078148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22085635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22097898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22098177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22170540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22211086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22231575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Patent:WO9117159") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5480511") AnnotationAssertion( "Wikipedia:Lamivudine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lamivudine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-1-((2R,5S)-2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-2'-Deoxy-3'-thiacytidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2',3'-Dideoxy-3'-thiacytidine") AnnotationAssertion(Annotation( "ChemIDplus") "3'-Thia-2',3'-dideoxycytidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3TC") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Epivir") AnnotationAssertion(Annotation( "ChemIDplus") "beta-L-2',3'-Dideoxy-3'-thiacytidine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-L-3'-Thia-2',3'-dideoxycytidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lamivudine") AnnotationAssertion( "CHEBI:63577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lamivudine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ribavirin) AnnotationAssertion( "A 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses.") AnnotationAssertion( "0") AnnotationAssertion( "C8H12N4O5") AnnotationAssertion( "InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1") AnnotationAssertion( "IWUCXVSUMQZMFG-AFCXAGJDSA-N") AnnotationAssertion( "244.20470") AnnotationAssertion( "244.08077") AnnotationAssertion( "NC(=O)c1ncn(n1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:8840") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:892462") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36791-04-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:36791-04-5") AnnotationAssertion( "DrugBank:DB00811") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2373") AnnotationAssertion( "KEGG:D00423") AnnotationAssertion( "LINCS:LSM-5701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21827730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22156853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22158703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22220723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22239498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22239511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:892462") AnnotationAssertion( "Wikipedia:Ribavirin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-beta-D-Ribofuranosyl-1,2,4-triazole-3-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-beta-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxamide") AnnotationAssertion(Annotation( "DrugBank") "RBV") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ribavirin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ribavirina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ribavirine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "ribavirinum") AnnotationAssertion( "CHEBI:63580") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ribavirin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (stavudine) AnnotationAssertion( "A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase") AnnotationAssertion( "0") AnnotationAssertion( "C10H12N2O4") AnnotationAssertion( "InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1") AnnotationAssertion( "XNKLLVCARDGLGL-JGVFFNPUSA-N") AnnotationAssertion( "224.21330") AnnotationAssertion( "224.07971") AnnotationAssertion( "Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O") AnnotationAssertion( "CHEBI:9253") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3056-17-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3056-17-5") AnnotationAssertion( "DrugBank:DB00649") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2478") AnnotationAssertion( "KEGG:C07312") AnnotationAssertion( "KEGG:D00445") AnnotationAssertion( "LINCS:LSM-5983") AnnotationAssertion( "Patent:EP334368") AnnotationAssertion( "Patent:US5130421") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:618327") AnnotationAssertion( "Wikipedia:Stavudine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Stavudine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2',3'-Didehydro-3'-deoxythimidine") AnnotationAssertion(Annotation( "DrugBank") "3'-Deoxy-2'-thymidinene") AnnotationAssertion(Annotation( "DrugBank") "STV") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sanilvudine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "d4T") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "estavudina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "stavudine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "stavudinum") AnnotationAssertion( "CHEBI:63581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stavudine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cabazitaxel) AnnotationAssertion( "A tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly.") AnnotationAssertion( "0") AnnotationAssertion( "C45H57NO14") AnnotationAssertion( "InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1") AnnotationAssertion( "BMQGVNUXMIRLCK-OAGWZNDDSA-N") AnnotationAssertion( "835.93240") AnnotationAssertion( "835.37791") AnnotationAssertion( "[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:183133-96-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:183133-96-2") AnnotationAssertion( "DrugBank:DB06772") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4153") AnnotationAssertion( "KEGG:D09755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21174534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21339064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21406025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21448449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21455038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21461278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21463139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21695098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21734586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21748753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21770474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22048000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22111007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22229405") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14351224") AnnotationAssertion( "Wikipedia:Cabazitaxel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cabazitaxel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cabazitaxel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cabazitaxelum") AnnotationAssertion( "CHEBI:63584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cabazitaxel") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eribulin) AnnotationAssertion( "A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage") AnnotationAssertion( "0") AnnotationAssertion( "C40H59NO11") AnnotationAssertion( "InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1") AnnotationAssertion( "UFNVPOGXISZXJD-JBQZKEIOSA-N") AnnotationAssertion( "729.89660") AnnotationAssertion( "729.40881") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:253128-41-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4171") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9893060") AnnotationAssertion( "Wikipedia:Eribulin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3-amino-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-bis(methylene)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1(3,32).1(3,33).1(6,9).1(12,16).0(18,22).0(29,36).0(31,35)]hentetracontan-24-one") AnnotationAssertion( "CHEBI:63587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eribulin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etravirine) AnnotationAssertion( "An aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities") AnnotationAssertion( "0") AnnotationAssertion( "C20H15BrN6O") AnnotationAssertion( "InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)") AnnotationAssertion( "PYGWGZALEOIKDF-UHFFFAOYSA-N") AnnotationAssertion( "435.27700") AnnotationAssertion( "434.04907") AnnotationAssertion( "Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:269055-15-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:269055-15-4") AnnotationAssertion( "DrugBank:DB06414") AnnotationAssertion( "KEGG:D04112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21114458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21142266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21173188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21189339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21383098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21464253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21557669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21637112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21881478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22011983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22089378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22190606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8945855") AnnotationAssertion( "Wikipedia:Etravirine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "etravirine") AnnotationAssertion( "CHEBI:63589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etravirine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lactulose) AnnotationAssertion( "A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O11") AnnotationAssertion( "InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1") AnnotationAssertion( "JCQLYHFGKNRPGE-FCVZTGTOSA-N") AnnotationAssertion( "342.29650") AnnotationAssertion( "342.11621") AnnotationAssertion( "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion( "CHEBI:302765") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:93773") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4618-18-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4618-18-2") AnnotationAssertion( "DrugBank:DB00581") AnnotationAssertion( "HMDB:HMDB0000740") AnnotationAssertion( "KEGG:C07064") AnnotationAssertion( "KEGG:D00352") AnnotationAssertion( "KEGG:G03573") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11020286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12927899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15735433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23353997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2432147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25300228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25466139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25586470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25700936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25800379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25835949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25916046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25935392") AnnotationAssertion( "Wikipedia:Lactulose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lactulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-O-beta-D-Galactopyranosyl-D-fructofuranose") AnnotationAssertion(Annotation( "ChemIDplus") "4-O-beta-D-Galactopyranosyl-D-fructose") AnnotationAssertion(Annotation( "ChemIDplus") "D-Lactulose") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lactulosa") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lactulose") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lactulosum") AnnotationAssertion( "CHEBI:6359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactulose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-glycosyltriazole) AnnotationAssertion( "An N-glycosyl compound that consists of any triazole having a glycosyl residue attached at position 1.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-glycosyltriazoles") AnnotationAssertion( "CHEBI:63593") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-glycosyltriazole") SubClassOf( ) SubClassOf( ) # Class: (1-ribosyltriazole) AnnotationAssertion( "A 1-glycosyltriazole in which the glycosyl residue is specified as ribosyl.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-ribosyltriazoles") AnnotationAssertion( "CHEBI:63594") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-ribosyltriazole") SubClassOf( ) # Class: (levofloxacin) AnnotationAssertion( "An optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20FN3O4") AnnotationAssertion( "InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1") AnnotationAssertion( "GSDSWSVVBLHKDQ-JTQLQIEISA-N") AnnotationAssertion( "361.373") AnnotationAssertion( "361.14378") AnnotationAssertion( "C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O") AnnotationAssertion( "CHEBI:6440") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100986-85-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100986-85-4") AnnotationAssertion( "DrugBank:DB01137") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1569") AnnotationAssertion( "HMDB:HMDB0001929") AnnotationAssertion( "KEGG:C07660") AnnotationAssertion( "KEGG:D08120") AnnotationAssertion( "LINCS:LSM-5270") AnnotationAssertion( "PDBeChem:LFX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10803495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11141388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11181130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11249554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11558453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11898264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11975700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14581720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15969945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17549677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20596531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2079448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21075586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21965436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21974858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22088660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22221614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23965305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26792525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27050128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34323366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34824229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36076992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36102678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36119964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36135690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36314364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36328279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8656585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8957581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9068926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9624783") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5385660") AnnotationAssertion( "VSDB:1899") AnnotationAssertion( "Wikipedia:Levofloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "(-)-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "(3S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "DR 3355") AnnotationAssertion(Annotation( "ChEBI") "DR-3355") AnnotationAssertion(Annotation( "DrugBank") "L-ofloxacin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ofloxacin S-(-)-form") AnnotationAssertion(Annotation( "ChEBI") "S-(-)-ofloxacin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "levofloxacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofloxacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofloxacino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levofloxacinum") AnnotationAssertion( "CHEBI:63598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fludarabine phosphate) AnnotationAssertion( "A purine arabinonucleoside monophosphate having 2-fluoroadenine as the nucleobase. A prodrug, it is rapidly dephosphorylated to 2-fluoro-ara-A and then phosphorylated intracellularly by deoxycytidine kinase to the active triphosphate, 2-fluoro-ara-ATP. Once incorporated into DNA, 2-fluoro-ara-ATP functions as a DNA chain terminator. It is used for the treatment of adult patients with B-cell chronic lymphocytic leukemia (CLL) who have not responded to, or whose disease has progressed during, treatment with at least one standard alkylating-agent containing regimenas.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13FN5O7P") AnnotationAssertion( "InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1") AnnotationAssertion( "GIUYCYHIANZCFB-FJFJXFQQSA-N") AnnotationAssertion( "365.21170") AnnotationAssertion( "365.05366") AnnotationAssertion( "Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:31616") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75607-67-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:75607-67-9") AnnotationAssertion( "DrugBank:DB01073") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1189") AnnotationAssertion( "KEGG:D01907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10720130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19283354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19567212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19862681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19915381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20215092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20514405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20686506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21296675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21725721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21736869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21909959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8204523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8528057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8651523") AnnotationAssertion( "Patent:WO2010046917") AnnotationAssertion( "Patent:WO2010133629") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8167686") AnnotationAssertion( "Wikipedia:Fludarabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-fluoro-9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Fluoro-ARA AMP") AnnotationAssertion(Annotation( "ChemIDplus") "2-Fluoroadenine arabinoside 5'-monophosphate") AnnotationAssertion(Annotation( "ChEBI") "2F-ara-AMP") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate)") AnnotationAssertion(Annotation( "ChemIDplus") "9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate") AnnotationAssertion(Annotation( "DrugBank") "FAMP") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Fludara") AnnotationAssertion(Annotation( "DrugBank") "Fludarabine 5'-monophosphate") AnnotationAssertion(Annotation( "DrugBank") "Fludarabine monophosphate") AnnotationAssertion( "CHEBI:63599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fludarabine phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ixabepilone) AnnotationAssertion( "A macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics.") AnnotationAssertion( "0") AnnotationAssertion( "C27H42N2O5S") AnnotationAssertion( "InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1") AnnotationAssertion( "FABUFPQFXZVHFB-PVYNADRNSA-N") AnnotationAssertion( "506.69800") AnnotationAssertion( "506.28144") AnnotationAssertion( "[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\\C)=C\\c1csc(C)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:219989-84-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:219989-84-1") AnnotationAssertion( "DrugBank:DB04845") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1517") AnnotationAssertion( "KEGG:D04645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20215481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20978949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21128114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21262849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21463144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21494397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21554041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21585248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21598243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21665133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21789152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21937232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22098334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22115851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22133291") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8811748") AnnotationAssertion( "Wikipedia:Ixabepilone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Aza-epothilone B") AnnotationAssertion(Annotation( "DrugBank") "Azaepothilone B") AnnotationAssertion(Annotation( "DrugBank") "BMS-247550") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ixabepilone") AnnotationAssertion( "CHEBI:63605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ixabepilone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((6S)-5-formyltetrahydrofolic acid) AnnotationAssertion( "The pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C20H23N7O7") AnnotationAssertion( "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1") AnnotationAssertion( "VVIAGPKUTFNRDU-STQMWFEESA-N") AnnotationAssertion( "473.43930") AnnotationAssertion( "473.16590") AnnotationAssertion( "[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68538-85-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4384") AnnotationAssertion( "PDBeChem:FOZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11135086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11748463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12427152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18343754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18593999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19712610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20204366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20399639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21239357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21907007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22055112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7777248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8404828") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101690") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6S)-5-Formyl-5,6,7,8-tetrahydrofolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(6S)-Folinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(6S)-Leucovorin") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-Leucovorin") AnnotationAssertion(Annotation( "ChemIDplus") "Citrovorum factor") AnnotationAssertion(Annotation( "ChemIDplus") "L-Folinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Levofolene") AnnotationAssertion(Annotation( "ChemIDplus") "Levofolinic acid") AnnotationAssertion(Annotation( "PDBeChem") "N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid") AnnotationAssertion(Annotation( "ChEBI") "levoleucovorin") AnnotationAssertion( "CHEBI:63606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(6S)-5-formyltetrahydrofolic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linezolid) AnnotationAssertion( "An organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex.") AnnotationAssertion( "0") AnnotationAssertion( "C16H20FN3O4") AnnotationAssertion( "InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1") AnnotationAssertion( "TYZROVQLWOKYKF-ZDUSSCGKSA-N") AnnotationAssertion( "337.34610") AnnotationAssertion( "337.14378") AnnotationAssertion( "CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1") AnnotationAssertion( "CHEBI:6477") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:165800-03-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:165800-03-3") AnnotationAssertion( "DrugBank:DB00601") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1584") AnnotationAssertion( "KEGG:C08146") AnnotationAssertion( "KEGG:D00947") AnnotationAssertion( "LINCS:LSM-5750") AnnotationAssertion( "PDBeChem:ZLD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21815204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21899392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22037854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22064533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22064542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22110086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22134348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22139199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22230331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22247123") AnnotationAssertion( "Patent:US5688792") AnnotationAssertion( "Patent:WO957271") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7496939") AnnotationAssertion( "Wikipedia:Linezolid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Linezolid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "linezolid") AnnotationAssertion( "CHEBI:63607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linezolid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maraviroc) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells.") AnnotationAssertion( "0") AnnotationAssertion( "C29H41F2N5O") AnnotationAssertion( "InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1") AnnotationAssertion( "GSNHKUDZZFZSJB-QYOOZWMWSA-N") AnnotationAssertion( "513.66550") AnnotationAssertion( "513.32792") AnnotationAssertion( "CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:376348-65-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:376348-65-1") AnnotationAssertion( "DrugBank:DB04835") AnnotationAssertion( "KEGG:D06670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21134404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21383098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21393136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21505306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21595497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21692669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21987241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22017448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22034870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22064539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22090117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22118500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22174038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22236118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22247337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24419064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24651825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24652492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10131963") AnnotationAssertion( "Wikipedia:Maraviroc") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4-difluoro-N-{(1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl}cyclohexanecarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "maraviroc") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "maraviroc") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "maravirocum") AnnotationAssertion( "CHEBI:63608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maraviroc") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mefloquine) AnnotationAssertion( "A racemate composed of (+)-(11R,2'S)- and (-)-(11S,2'R)-enantiomers of mefloquine. An antimalarial agent which acts as a blood schizonticide; its mechanism of action is unknown.") AnnotationAssertion( "CHEBI:6718") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53230-10-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53230-10-7") AnnotationAssertion( "DrugBank:DB00358") AnnotationAssertion( "KEGG:C07633") AnnotationAssertion( "KEGG:D04895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21118921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21853223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21861987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22006004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22217970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22223333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22232280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22236373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22246492") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5306591") AnnotationAssertion( "Wikipedia:Mefloquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac--(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Racemic mefloquine") AnnotationAssertion(Annotation( "ChEBI") "[(R*,S*)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol") AnnotationAssertion(Annotation( "ChemIDplus") "[DL-erythro-alpha-2-Piperidyl-2,8-bis(trifluoromethyl)]-4-quinolinemethanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mefloquina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mefloquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mefloquinum") AnnotationAssertion( "CHEBI:63609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mefloquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (misoprostol) AnnotationAssertion( "A diastereoisomeric mixture composed of approximately equal amounts of a double racemate of four of the sixteen possible diastereoisomers of methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that is racemic prostaglandin E1 which is lacking the hydroxy group at position 15, but which has an additional hydroxy group at position 16. It is a synthetic prostaglandin E1 analogue, used in the treatment of gastric and duodenal ulcers. A weak abortifacient, it is also used for cervical ripening prior to surgical termination of pregnancy. The (11R,16S)-diastereoisomer is the pharmacologically active form.") AnnotationAssertion( "CHEBI:6952") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59122-46-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:59122-46-2") AnnotationAssertion( "DrugBank:DB00929") AnnotationAssertion( "KEGG:D00419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10945193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10949752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11136959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1417145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18690850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19740175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2109814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3080288") AnnotationAssertion( "Patent:BE827127") AnnotationAssertion( "Patent:US3965143") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4155643") AnnotationAssertion( "Wikipedia:Misoprostol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-methyl (1R,2R,3R)-3-hydroxy-2-((E)-(4RS)-4-hydroxy-4-methyl-1-octenyl)-5-oxocyclopentaneheptanoate") AnnotationAssertion(Annotation( "ChemIDplus") "(11-alpha,13E)-(+-)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid methyl ester") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Arthrotec") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cytotec") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl (+-)-11-alpha,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "misoprostol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "misoprostolum") AnnotationAssertion( "CHEBI:63610") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "misoprostol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (moxifloxacin) AnnotationAssertion( "A quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents.") AnnotationAssertion( "0") AnnotationAssertion( "C21H24FN3O4") AnnotationAssertion( "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1") AnnotationAssertion( "FABPRXSRWADJSP-MEDUHNTESA-N") AnnotationAssertion( "401.43140") AnnotationAssertion( "401.17508") AnnotationAssertion( "[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1") AnnotationAssertion( "CHEBI:7007") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:151096-09-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:151096-09-2") AnnotationAssertion( "DrugBank:DB00218") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1854") AnnotationAssertion( "KEGG:C07663") AnnotationAssertion( "KEGG:D08237") AnnotationAssertion( "LINCS:LSM-5746") AnnotationAssertion( "Patent:EP550903") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8365827") AnnotationAssertion( "VSDB:2983") AnnotationAssertion( "Wikipedia:Moxifloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Moxifloxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moxifloxacin") AnnotationAssertion( "CHEBI:63611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "moxifloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nelarabine) AnnotationAssertion( "A purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G).") AnnotationAssertion( "0") AnnotationAssertion( "C11H15N5O5") AnnotationAssertion( "InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1") AnnotationAssertion( "IXOXBSCIXZEQEQ-UHTZMRCNSA-N") AnnotationAssertion( "297.26730") AnnotationAssertion( "297.10732") AnnotationAssertion( "COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121032-29-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:121032-29-9") AnnotationAssertion( "DrugBank:DB01280") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1892") AnnotationAssertion( "KEGG:D05134") AnnotationAssertion( "KEGG:D06488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18586926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19825456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20043113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20528871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20616909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20796200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21151585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21190039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21320002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21353591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21715318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21730354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21737993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22184539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:63612") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13568768") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-(beta-D-arabinofuranosyl)-6-methoxy-9H-purin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-9-beta-D-arabinofuranosyl-6-methoxy-9H-purine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Arranon") AnnotationAssertion(Annotation( "KEGG_DRUG") "Nelzarabine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nelzarabine") AnnotationAssertion( "CHEBI:63612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nelarabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nevirapine) AnnotationAssertion( "A dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14N4O") AnnotationAssertion( "InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)") AnnotationAssertion( "NQDJXKOVJZTUJA-UHFFFAOYSA-N") AnnotationAssertion( "266.29790") AnnotationAssertion( "266.11676") AnnotationAssertion( "Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12") AnnotationAssertion( "CHEBI:7546") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129618-40-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:129618-40-2") AnnotationAssertion( "DrugBank:DB00238") AnnotationAssertion( "KEGG:C07263") AnnotationAssertion( "KEGG:D00435") AnnotationAssertion( "LINCS:LSM-5336") AnnotationAssertion( "PDBeChem:NVP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1712395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28782122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28786740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28819312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28827836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28835669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4757598") AnnotationAssertion( "Wikipedia:Nevirapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nevirapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one") AnnotationAssertion(Annotation( "DrugBank") "NEV") AnnotationAssertion(Annotation( "DrugBank") "NVP") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Viramune") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nevirapine") AnnotationAssertion( "CHEBI:63613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nevirapine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pemetrexed) AnnotationAssertion( "An N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT).") AnnotationAssertion( "0") AnnotationAssertion( "C20H21N5O6") AnnotationAssertion( "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1") AnnotationAssertion( "WBXPDJSOTKVWSJ-ZDUSSCGKSA-N") AnnotationAssertion( "427.41060") AnnotationAssertion( "427.14918") AnnotationAssertion( "Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137281-23-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:137281-23-3") AnnotationAssertion( "DrugBank:DB00642") AnnotationAssertion( "KEGG:D07472") AnnotationAssertion( "LINCS:LSM-6353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21129871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21831719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21900836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21937141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22021325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22116317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22124474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22134068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22201521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22223137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22237209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22243773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22244076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258853") AnnotationAssertion( "Patent:EP432677") AnnotationAssertion( "Patent:US5344932") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9097855") AnnotationAssertion( "Wikipedia:Pemetrexed") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pemetrexed") AnnotationAssertion( "CHEBI:63616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pemetrexed") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pergolide) AnnotationAssertion( "A diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction.") AnnotationAssertion( "0") AnnotationAssertion( "C19H26N2S") AnnotationAssertion( "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1") AnnotationAssertion( "YEHCICAEULNIGD-MZMPZRCHSA-N") AnnotationAssertion( "314.48800") AnnotationAssertion( "314.18167") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC") AnnotationAssertion( "CHEBI:8020") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66104-22-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66104-22-1") AnnotationAssertion( "DrugBank:DB01186") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2105") AnnotationAssertion( "HMDB:HMDB0015317") AnnotationAssertion( "KEGG:C07425") AnnotationAssertion( "KEGG:D08339") AnnotationAssertion( "LINCS:LSM-3352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11852289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15180134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16845152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18071034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2012117") AnnotationAssertion( "Patent:US4166182") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5091461") AnnotationAssertion( "Wikipedia:Pergolide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pergolida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pergolide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pergolidum") AnnotationAssertion( "CHEBI:63617") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pergolide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pravastatin) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin.") AnnotationAssertion( "0") AnnotationAssertion( "C23H36O7") AnnotationAssertion( "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1") AnnotationAssertion( "TUZYXOIXSAXUGO-PZAWKZKUSA-N") AnnotationAssertion( "424.52770") AnnotationAssertion( "424.24610") AnnotationAssertion( "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC") AnnotationAssertion( "CHEBI:8360") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81093-37-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:81093-37-0") AnnotationAssertion( "DrugBank:DB00175") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2239") AnnotationAssertion( "HMDB:HMDB0005022") AnnotationAssertion( "KEGG:C01844") AnnotationAssertion( "KEGG:D08410") AnnotationAssertion( "KNApSAcK:C00000565") AnnotationAssertion( "LINCS:LSM-3347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21749370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21851379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25264019") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4825538") AnnotationAssertion( "Wikipedia:Pravastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(S)-2-methylbutyryl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthyl]heptanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pravastatin") AnnotationAssertion(Annotation( "ChEBI") "pravastatin acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pravastatina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pravastatine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pravastatinum") AnnotationAssertion( "CHEBI:63618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pravastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propafenone) AnnotationAssertion( "An aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO3") AnnotationAssertion( "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3") AnnotationAssertion( "JWHAUXFOSRPERK-UHFFFAOYSA-N") AnnotationAssertion( "341.44400") AnnotationAssertion( "341.19909") AnnotationAssertion( "CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1") AnnotationAssertion( "CHEBI:8465") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54063-53-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54063-53-5") AnnotationAssertion( "DrugBank:DB01182") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2291") AnnotationAssertion( "KEGG:C07381") AnnotationAssertion( "KEGG:D08435") AnnotationAssertion( "LINCS:LSM-1416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8777484") AnnotationAssertion( "Patent:DE2001431") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2175182") AnnotationAssertion( "Wikipedia:Propafenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone") AnnotationAssertion(Annotation( "ChEBI") "2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propafenona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propafenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propafenonum") AnnotationAssertion( "CHEBI:63619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propafenone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rasagiline) AnnotationAssertion( "An indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C12H13N") AnnotationAssertion( "InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1") AnnotationAssertion( "RUOKEQAAGRXIBM-GFCCVEGCSA-N") AnnotationAssertion( "171.23830") AnnotationAssertion( "171.10480") AnnotationAssertion( "C#CCN[C@@H]1CCc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:136236-51-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:136236-51-6") AnnotationAssertion( "DrugBank:DB01367") AnnotationAssertion( "KEGG:D08469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20577110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21500280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21628600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21671840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21819487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21864207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21878836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21895884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21946113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21953831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21971006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21971007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22045282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22065207") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9194207") AnnotationAssertion( "Wikipedia:Rasagiline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R)-N-(prop-2-yn-1-yl)indan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R)-N-propargylindan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-N-2-Propynyl-1-indanamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-indan-1-yl-prop-2-ynyl-amine") AnnotationAssertion(Annotation( "DrugBank") "RAS") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rasagiline") AnnotationAssertion( "CHEBI:63620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rasagiline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (saquinavir) AnnotationAssertion( "An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease.") AnnotationAssertion( "0") AnnotationAssertion( "C38H50N6O5") AnnotationAssertion( "InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1") AnnotationAssertion( "QWAXKHKRTORLEM-UGJKXSETSA-N") AnnotationAssertion( "670.84080") AnnotationAssertion( "670.38427") AnnotationAssertion( "[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C") AnnotationAssertion( "CHEBI:9028") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127779-20-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:127779-20-8") AnnotationAssertion( "DrugBank:DB01232") AnnotationAssertion( "KEGG:D00429") AnnotationAssertion( "LINCS:LSM-2205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21135186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21683096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21819645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21819804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22024400") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22104402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22150669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22159894") AnnotationAssertion( "Patent:EP432695") AnnotationAssertion( "Patent:US5196438") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5469491") AnnotationAssertion( "Wikipedia:Saquinavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Fortovase") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "saquinavir") AnnotationAssertion( "CHEBI:63621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saquinavir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sotalol) AnnotationAssertion( "A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C12H20N2O3S") AnnotationAssertion( "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3") AnnotationAssertion( "ZBMZVLHSJCTVON-UHFFFAOYSA-N") AnnotationAssertion( "272.36400") AnnotationAssertion( "272.11946") AnnotationAssertion( "CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1") AnnotationAssertion( "CHEBI:9206") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3930-20-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3930-20-9") AnnotationAssertion( "DrugBank:DB00489") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2464") AnnotationAssertion( "HMDB:HMDB0014632") AnnotationAssertion( "KEGG:C07309") AnnotationAssertion( "KEGG:D08525") AnnotationAssertion( "LINCS:LSM-1465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20562595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21553267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21854895") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2380820") AnnotationAssertion( "Wikipedia:Sotalol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl}methanesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sotalol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(1-hydroxy-2-(isopropylamino)ethyl)methane sulfonanilide") AnnotationAssertion(Annotation( "ChemIDplus") "beta-cardone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sotalol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sotalolum") AnnotationAssertion( "CHEBI:63622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sotalol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (succimer) AnnotationAssertion( "A sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O4S2") AnnotationAssertion( "InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+") AnnotationAssertion( "ACTRVOBWPAIOHC-XIXRPRMCSA-N") AnnotationAssertion( "182.21800") AnnotationAssertion( "181.97075") AnnotationAssertion( "OC(=O)[C@@H](S)[C@@H](S)C(O)=O") AnnotationAssertion( "CHEBI:9303") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1725150") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:304-55-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:304-55-2") AnnotationAssertion( "DrugBank:DB00566") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2486") AnnotationAssertion( "KEGG:C07598") AnnotationAssertion( "KEGG:D00572") AnnotationAssertion( "LINCS:LSM-4749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19123743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21112928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234625") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725150") AnnotationAssertion( "Wikipedia:Succimer") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S)-2,3-disulfanylsuccinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R*,S*)-2,3-Dimercaptobutanedioic acid") AnnotationAssertion(Annotation( "DrugBank") "DMSA") AnnotationAssertion(Annotation( "DrugBank") "Dimercaptosuccinic acid") AnnotationAssertion(Annotation( "ChEBI") "meso-2,3-Dimercaptobernsteinsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "meso-2,3-Dimercaptosuccinic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "meso-Dimercaptosuccinic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "succimer") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "succimero") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "succimerum") AnnotationAssertion( "CHEBI:63623") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "succimer") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (telbivudine) AnnotationAssertion( "A pyrimidine 2'-deoxyribonucleoside that is the L-enantiomer of thymine. A synthetic thymidine nucleoside analogue with activity against HBV DNA polymerase.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14N2O5") AnnotationAssertion( "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1") AnnotationAssertion( "IQFYYKKMVGJFEH-CSMHCCOUSA-N") AnnotationAssertion( "242.22860") AnnotationAssertion( "242.09027") AnnotationAssertion( "Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3424-98-4") AnnotationAssertion( "DrugBank:DB01265") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4220") AnnotationAssertion( "KEGG:D06675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21040410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21147187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21457439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21586234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21642814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21670922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21703206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21748522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22093034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22132702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22174039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22257108") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:754297") AnnotationAssertion( "Wikipedia:Telbivudine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(2-deoxy-beta-L-ribofuranosyl)-5-methyluracil") AnnotationAssertion(Annotation( "DrugBank") "2'-Deoxy-L-thymidine") AnnotationAssertion(Annotation( "DrugBank") "Beta-l-thymidine") AnnotationAssertion(Annotation( "DrugBank") "Epavudine") AnnotationAssertion(Annotation( "DrugBank") "L-DT") AnnotationAssertion(Annotation( "DrugBank") "L-deoxythymidine") AnnotationAssertion(Annotation( "DrugBank") "L-thymidine") AnnotationAssertion(Annotation( "DrugBank") "LDT") AnnotationAssertion(Annotation( "ChEBI") "beta-L-2'-deoxythymidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "telbivudine") AnnotationAssertion( "CHEBI:63624") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telbivudine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenofovir (anhydrous)) AnnotationAssertion( "A member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C9H14N5O4P") AnnotationAssertion( "InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1") AnnotationAssertion( "SGOIRFVFHAKUTI-ZCFIWIBFSA-N") AnnotationAssertion( "287.21230") AnnotationAssertion( "287.07834") AnnotationAssertion( "C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147127-20-6") AnnotationAssertion( "DrugBank:DB00300") AnnotationAssertion( "HMDB:HMDB0014445") AnnotationAssertion( "KEGG:D06074") AnnotationAssertion( "LINCS:LSM-5340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11777298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28503983") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7415378") AnnotationAssertion( "Wikipedia:Tenofovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-PMPA") AnnotationAssertion(Annotation( "ChEBI") "anh. tenofovir") AnnotationAssertion(Annotation( "ChEBI") "anhydrous tenofovir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tenofovir") AnnotationAssertion(Annotation( "ChEBI") "tenofovir (anh.)") AnnotationAssertion( "CHEBI:63625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenofovir (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tesamorelin) AnnotationAssertion( "A polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors.") AnnotationAssertion( "0") AnnotationAssertion( "C221H366N72O67S") AnnotationAssertion( "InChI=1S/C221H366N72O67S/c1-25-28-30-53-163(308)260-145(92-120-54-58-122(299)59-55-120)198(343)255-116(21)179(324)276-150(96-169(316)317)199(344)256-117(22)180(325)291-172(111(16)26-2)214(359)284-147(91-119-43-31-29-32-44-119)206(351)293-174(118(23)298)215(360)285-149(95-162(230)307)205(350)289-155(104-297)210(355)280-146(93-121-56-60-123(300)61-57-121)203(348)267-130(51-41-83-248-220(240)241)186(331)266-126(46-34-36-78-223)197(342)290-171(110(14)15)212(357)283-141(87-106(6)7)183(328)252-100-166(311)258-133(63-70-157(225)302)190(335)278-144(90-109(12)13)202(347)288-152(101-294)208(353)257-115(20)178(323)262-128(49-39-81-246-218(236)237)185(330)265-125(45-33-35-77-222)189(334)277-143(89-108(10)11)201(346)279-142(88-107(8)9)200(345)272-137(66-73-160(228)305)195(340)282-151(97-170(318)319)207(352)292-173(112(17)27-3)213(358)274-139(76-85-361-24)196(341)287-153(102-295)209(354)268-131(52-42-84-249-221(242)243)187(332)270-135(64-71-158(226)303)192(337)269-132(62-69-156(224)301)182(327)251-99-165(310)259-134(67-74-167(312)313)191(336)286-154(103-296)211(356)281-148(94-161(229)306)204(349)273-136(65-72-159(227)304)193(338)271-138(68-75-168(314)315)194(339)264-124(47-37-79-244-216(232)233)181(326)250-98-164(309)253-113(18)176(321)261-127(48-38-80-245-217(234)235)184(329)254-114(19)177(322)263-129(50-40-82-247-219(238)239)188(333)275-140(175(231)320)86-105(4)5/h28-32,43-44,54-61,105-118,124-155,171-174,294-300H,25-27,33-42,45-53,62-104,222-223H2,1-24H3,(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H2,230,307)(H2,231,320)(H,250,326)(H,251,327)(H,252,328)(H,253,309)(H,254,329)(H,255,343)(H,256,344)(H,257,353)(H,258,311)(H,259,310)(H,260,308)(H,261,321)(H,262,323)(H,263,322)(H,264,339)(H,265,330)(H,266,331)(H,267,348)(H,268,354)(H,269,337)(H,270,332)(H,271,338)(H,272,345)(H,273,349)(H,274,358)(H,275,333)(H,276,324)(H,277,334)(H,278,335)(H,279,346)(H,280,355)(H,281,356)(H,282,340)(H,283,357)(H,284,359)(H,285,360)(H,286,336)(H,287,341)(H,288,347)(H,289,350)(H,290,342)(H,291,325)(H,292,352)(H,293,351)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H4,232,233,244)(H4,234,235,245)(H4,236,237,246)(H4,238,239,247)(H4,240,241,248)(H4,242,243,249)/b30-28+/t111?,112?,113-,114-,115-,116-,117-,118?,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,171-,172-,173-,174-/m0/s1") AnnotationAssertion( "QBEPNUQJQWDYKU-SZIVHBGHSA-N") AnnotationAssertion( "5135.860") AnnotationAssertion( "5132.71664") AnnotationAssertion( "CC\\C=C\\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:218949-48-5") AnnotationAssertion( "Chemspider:34982925") AnnotationAssertion( "DrugBank:DB08869") AnnotationAssertion( "KEGG:D06655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14596257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18069152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19243281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20101189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20554713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20943777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21115997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21283099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21516030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21591600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21668043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21687371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21695284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22050344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22096409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22298602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22495074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24178787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25038357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25358450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25895899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26457580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27121785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28617838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28832410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30764032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31237318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31611037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31611038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32701508") AnnotationAssertion( "Wikipedia:Tesamorelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(3E)-hex-3-enoyl]-L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-alanyl-L-isoleucyl-L-phenylalanyl-L-threonyl-L-asparaginyl-L-seryl-L-tyrosyl-L-arginyl-L-lysyl-L-valyl-L-leucylglycyl-L-glutaminyl-L-leucyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-leucyl-L-glutaminyl-L-alpha-aspartyl-L-isoleucyl-L-methionyl-L-seryl-L-arginyl-L-glutaminyl-L-glutaminylglycyl-L-alpha-glutamyl-L-seryl-L-asparaginyl-L-glutaminyl-L-alpha-glutamyl-L-arginylglycyl-L-alanyl-L-arginyl-L-alanyl-L-arginyl-L-leucinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GHRH(1-44)") AnnotationAssertion(Annotation( "ChEBI") "N-[(3E)-1-oxo-3-hexenyl]Somatoliberin (human pancreatic islet)") AnnotationAssertion(Annotation( "JCBN") "N-[(3E)-hex-3-enoyl]-Tyr-Ala-Asp-Ala-Ile-Phe-Thr-Asn-Ser-Tyr-Arg--Lys-Val-Leu-Gly-Gln-Leu-Ser-Ala-Arg-Lys-Leu-Leu-Gln-Asp-Ile-Met-Ser-Arg-Gln-Gln-Gly-Glu-Ser-Asn-Gln-Glu-Arg-Gly-Ala-Arg-Ala-Arg-Leu-NH2") AnnotationAssertion(Annotation( "ChemIDplus") "TH 9507") AnnotationAssertion(Annotation( "ChemIDplus") "TH-9507") AnnotationAssertion(Annotation( "ChemIDplus") "TH9507") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tesamorelin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tesamorelina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tesamoreline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tesamorelinum") AnnotationAssertion( "CHEBI:63626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tesamorelin") SubClassOf( ) SubClassOf( ) # Class: (tinidazole) AnnotationAssertion( "1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent.") AnnotationAssertion( "0") AnnotationAssertion( "C8H13N3O4S") AnnotationAssertion( "InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3") AnnotationAssertion( "HJLSLZFTEKNLFI-UHFFFAOYSA-N") AnnotationAssertion( "247.27200") AnnotationAssertion( "247.06268") AnnotationAssertion( "CCS(=O)(=O)CCn1c(C)ncc1[N+]([O-])=O") AnnotationAssertion( "CHEBI:32227") AnnotationAssertion( "DrugBank:DB00911") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2671") AnnotationAssertion( "KEGG:D01426") AnnotationAssertion( "LINCS:LSM-5948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5458368") AnnotationAssertion( "Patent:US3376311") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:618182") AnnotationAssertion( "Wikipedia:Tinidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "timidazole") AnnotationAssertion( "CHEBI:63627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tinidazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tipranavir) AnnotationAssertion( "A pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C31H33F3N2O5S") AnnotationAssertion( "InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1") AnnotationAssertion( "SUJUHGSWHZTSEU-FYBSXPHGSA-N") AnnotationAssertion( "602.66400") AnnotationAssertion( "602.20623") AnnotationAssertion( "CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:174484-41-4") AnnotationAssertion( "DrugBank:DB00932") AnnotationAssertion( "KEGG:D08605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17620375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20368406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21041916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21571982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21576452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21825300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21871444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22007990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22096044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7698323") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(3-{(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)-5-(trifluoromethyl)pyridine-2-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3'-((1R)-1-((6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)propyl)-5-(trifluoromethyl)-2-pyridinesulfonanilide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tipranavir") AnnotationAssertion( "CHEBI:63628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tipranavir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tizanidine) AnnotationAssertion( "2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group. It is an agonist at alpha2-adrenergic receptor sites.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8ClN5S") AnnotationAssertion( "InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)") AnnotationAssertion( "XFYDIVBRZNQMJC-UHFFFAOYSA-N") AnnotationAssertion( "253.71100") AnnotationAssertion( "253.01889") AnnotationAssertion( "Clc1ccc2nsnc2c1NC1=NCCN1") AnnotationAssertion( "CHEBI:9608") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:618691") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51322-75-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51322-75-9") AnnotationAssertion( "DrugBank:DB00697") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2683") AnnotationAssertion( "KEGG:C07452") AnnotationAssertion( "KEGG:D08611") AnnotationAssertion( "LINCS:LSM-5242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21317414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21733633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21982341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22196407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22223284") AnnotationAssertion( "Patent:US3843668") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:618691") AnnotationAssertion( "Wikipedia:Tizanidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tizanidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tizanidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tizanidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tizanidinum") AnnotationAssertion( "CHEBI:63629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tizanidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolcapone) AnnotationAssertion( "Benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase.") AnnotationAssertion( "0") AnnotationAssertion( "C14H11NO5") AnnotationAssertion( "InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3") AnnotationAssertion( "MIQPIUSUKVNLNT-UHFFFAOYSA-N") AnnotationAssertion( "273.24080") AnnotationAssertion( "273.06372") AnnotationAssertion( "Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O") AnnotationAssertion( "CHEBI:9617") AnnotationAssertion( "DrugBank:DB00323") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2697") AnnotationAssertion( "KEGG:D00786") AnnotationAssertion( "LINCS:LSM-5282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20381177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20502133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21521027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136163") AnnotationAssertion( "Patent:EP237929") AnnotationAssertion( "Patent:US5236952") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8151577") AnnotationAssertion( "Wikipedia:Tolcapone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydroxy-4'-methyl-5-nitrobenzophenone") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydroxy-5-nitro-4'-methylbenzophenone") AnnotationAssertion(Annotation( "ChEBI") "4'-methyl-3,4-dihydroxy-5-nitrobenzophenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolcapone") AnnotationAssertion( "CHEBI:63630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolcapone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (topiramate) AnnotationAssertion( "A hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine.") AnnotationAssertion( "0") AnnotationAssertion( "C12H21NO8S") AnnotationAssertion( "InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1") AnnotationAssertion( "KJADKKWYZYXHBB-XBWDGYHZSA-N") AnnotationAssertion( "339.36200") AnnotationAssertion( "339.09879") AnnotationAssertion( "CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1") AnnotationAssertion( "CHEBI:9633") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97240-79-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97240-79-4") AnnotationAssertion( "DrugBank:DB00273") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2706") AnnotationAssertion( "KEGG:C07502") AnnotationAssertion( "KEGG:D00537") AnnotationAssertion( "LINCS:LSM-5435") AnnotationAssertion( "PDBeChem:TOR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22249827") AnnotationAssertion( "Patent:US4513006") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5988957") AnnotationAssertion( "Wikipedia:Topiramate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Topiramate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,3:4,5-bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate") AnnotationAssertion(Annotation( "ChemIDplus") "2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose sulfamate") AnnotationAssertion(Annotation( "ChemIDplus") "McN-4853") AnnotationAssertion(Annotation( "ChemIDplus") "RWJ-17021") AnnotationAssertion(Annotation( "ChEBI") "TPM") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Topamax") AnnotationAssertion(Annotation( "DrugBank") "tipiramate") AnnotationAssertion(Annotation( "DrugBank") "tipiramato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topiramate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topiramato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topiramatum") AnnotationAssertion( "CHEBI:63631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "topiramate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (topotecan) AnnotationAssertion( "A pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks.") AnnotationAssertion( "0") AnnotationAssertion( "C23H23N3O5") AnnotationAssertion( "InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1") AnnotationAssertion( "UCFGDBYHRUNTLO-QHCPKHFHSA-N") AnnotationAssertion( "421.44580") AnnotationAssertion( "421.16377") AnnotationAssertion( "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(O)c(CN(C)C)c4cc3Cn1c2=O") AnnotationAssertion( "CHEBI:9634") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123948-87-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123948-87-8") AnnotationAssertion( "DrugBank:DB01030") AnnotationAssertion( "KEGG:C11158") AnnotationAssertion( "KEGG:D08618") AnnotationAssertion( "LINCS:LSM-5662") AnnotationAssertion( "PDBeChem:TTC") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20574789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21255983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21352915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21910214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22028494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22190039") AnnotationAssertion( "Patent:EP321122") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4279441") AnnotationAssertion( "Wikipedia:Topotecan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Topotecan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "9-[(dimethylamino)methyl]-10-hydroxy-(4S)-camptothecin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topotecan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topotecane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "topotecanum") AnnotationAssertion( "CHEBI:63632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "topotecan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triptorelin) AnnotationAssertion( "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone.") AnnotationAssertion( "0") AnnotationAssertion( "C64H82N18O13") AnnotationAssertion( "InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1") AnnotationAssertion( "VXKHXGOKWPXYNA-PGBVPBMZSA-N") AnnotationAssertion( "1311.44870") AnnotationAssertion( "1310.63087") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57773-63-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2968") AnnotationAssertion( "KEGG:D06247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21040957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21693037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21771987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22231041") AnnotationAssertion( "Patent:EP1354952") AnnotationAssertion( "Patent:US2002111603") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9317315") AnnotationAssertion( "Wikipedia:Triptorelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6-D-Tryptophan)luteinizing hormone-releasing hormone") AnnotationAssertion(Annotation( "ChemIDplus") "(D-Trp6)-GnRH") AnnotationAssertion(Annotation( "ChemIDplus") "Luteinizing hormone-releasing factor (pig), 6-D-tryptophan") AnnotationAssertion(Annotation( "ChEBI") "pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-Gly-NH2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triptorelin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triptorelina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triptoreline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triptorelinum") AnnotationAssertion( "CHEBI:63633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triptorelin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valdecoxib) AnnotationAssertion( "A member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14N2O3S") AnnotationAssertion( "InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)") AnnotationAssertion( "LNPDTQAFDNKSHK-UHFFFAOYSA-N") AnnotationAssertion( "314.35900") AnnotationAssertion( "314.07251") AnnotationAssertion( "Cc1onc(-c2ccccc2)c1-c1ccc(cc1)S(N)(=O)=O") AnnotationAssertion( "CHEBI:41662") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:181695-72-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:181695-72-7") AnnotationAssertion( "DrugBank:DB00580") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2799") AnnotationAssertion( "HMDB:HMDB0005033") AnnotationAssertion( "KEGG:D02709") AnnotationAssertion( "LINCS:LSM-5305") AnnotationAssertion( "PDBeChem:COX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20717044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21073910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21720517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21769548") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8563786") AnnotationAssertion( "Wikipedia:Valdecoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bextra") AnnotationAssertion(Annotation( "ChemIDplus") "p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "valdecoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "valdecoxibum") AnnotationAssertion( "CHEBI:63634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valdecoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (valganciclovir) AnnotationAssertion( "The L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22N6O5") AnnotationAssertion( "InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1") AnnotationAssertion( "WPVFJKSGQUFQAP-GKAPJAKFSA-N") AnnotationAssertion( "354.36170") AnnotationAssertion( "354.16517") AnnotationAssertion( "CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:175865-60-8") AnnotationAssertion( "DrugBank:DB01610") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2801") AnnotationAssertion( "KEGG:D02495") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14503833") AnnotationAssertion( "Wikipedia:Valganciclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl L-valinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "valganciclovir") AnnotationAssertion( "CHEBI:63635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valganciclovir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vemurafenib) AnnotationAssertion( "A pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases.") AnnotationAssertion( "0") AnnotationAssertion( "C23H18ClF2N3O3S") AnnotationAssertion( "InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)") AnnotationAssertion( "GPXBXXGIAQBQNI-UHFFFAOYSA-N") AnnotationAssertion( "489.920") AnnotationAssertion( "489.07255") AnnotationAssertion( "CCCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=C2C=C(C=N3)C2=CC=C(Cl)C=C2)=C1F") AnnotationAssertion( "CHEBI:194457") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:918504-65-1") AnnotationAssertion( "DrugBank:DB08881") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4185") AnnotationAssertion( "KEGG:D09996") AnnotationAssertion( "LINCS:LSM-1068") AnnotationAssertion( "PDBeChem:032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21609436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21639808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22028422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22037033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22083257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23866896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29999925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33595357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34433660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35740068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36396045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36431901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36598578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36612138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36713531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36765875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36855200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36906728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36977328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37021539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37106808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37215493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37216396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37309702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37325052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37419396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37436162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37446932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37456058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37459870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37459873") AnnotationAssertion( "Patent:WO2010114928") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12833468") AnnotationAssertion( "Wikipedia:Vemurafenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PLX 4032") AnnotationAssertion(Annotation( "DrugBank") "PLX-4032") AnnotationAssertion(Annotation( "DrugBank") "PLX4032") AnnotationAssertion(Annotation( "ChEBI") "RG 7204") AnnotationAssertion(Annotation( "DrugBank") "RG-7204") AnnotationAssertion(Annotation( "DrugBank") "RG7204") AnnotationAssertion(Annotation( "DrugCentral") "RO 5185426") AnnotationAssertion(Annotation( "DrugBank") "RO-51-85426") AnnotationAssertion(Annotation( "DrugBank") "RO-5185426") AnnotationAssertion(Annotation( "DrugBank") "RO5185426") AnnotationAssertion(Annotation( "DrugCentral") "Ro 51-85426") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zelboraf") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vemurafenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vemurafenibum") AnnotationAssertion( "CHEBI:63637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vemurafenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vigabatrin) AnnotationAssertion( "A gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO2") AnnotationAssertion( "InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)") AnnotationAssertion( "PJDFLNIOAUIZSL-UHFFFAOYSA-N") AnnotationAssertion( "129.15700") AnnotationAssertion( "129.07898") AnnotationAssertion( "NC(CCC(O)=O)C=C") AnnotationAssertion( "CHEBI:9979") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60643-86-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60643-86-9") AnnotationAssertion( "DrugBank:DB01080") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2819") AnnotationAssertion( "KEGG:C07500") AnnotationAssertion( "KEGG:D00535") AnnotationAssertion( "LINCS:LSM-4959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20018576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20878340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20926323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21361740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22061177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22061178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22061182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234618") AnnotationAssertion( "Patent:US3960927") AnnotationAssertion( "Wikipedia:Vigabatrin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-aminohex-5-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-5-hexenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "GVG") AnnotationAssertion(Annotation( "ChemIDplus") "gamma-Vinyl GABA") AnnotationAssertion(Annotation( "ChEBI") "gamma-vinyl GABA") AnnotationAssertion(Annotation( "ChEBI") "gamma-vinyl-gamma-aminobutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vigabatrin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vigabatrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vigabatrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vigabatrinum") AnnotationAssertion( "CHEBI:63638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vigabatrin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sotalol(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H21N2O3S") AnnotationAssertion( "InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1") AnnotationAssertion( "ZBMZVLHSJCTVON-UHFFFAOYSA-O") AnnotationAssertion( "273.37200") AnnotationAssertion( "273.12674") AnnotationAssertion( "CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6417063") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-hydroxy-2-{4-[(methylsulfonyl)amino]phenyl}ethyl)propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sotalol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propafenone(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of propafenone.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H28NO3") AnnotationAssertion( "InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1") AnnotationAssertion( "JWHAUXFOSRPERK-UHFFFAOYSA-O") AnnotationAssertion( "342.45190") AnnotationAssertion( "342.20637") AnnotationAssertion( "CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]-N-propylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propafenone(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid) AnnotationAssertion( "A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28O6") AnnotationAssertion( "InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1") AnnotationAssertion( "ZDADMCPDUNEBIX-CGDZNSRRSA-N") AnnotationAssertion( "340.41130") AnnotationAssertion( "340.18859") AnnotationAssertion( "[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (pravastatin(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin.") AnnotationAssertion( "-1") AnnotationAssertion( "C23H35O7") AnnotationAssertion( "InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1") AnnotationAssertion( "TUZYXOIXSAXUGO-PZAWKZKUSA-M") AnnotationAssertion( "423.51980") AnnotationAssertion( "423.23883") AnnotationAssertion( "[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "pravastatin") AnnotationAssertion( "CHEBI:63660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pravastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipyridodiazepine) AnnotationAssertion( "An organic heterotricyclic compound whose skeleton consists of a diazepine ring which is fused to two pyridine rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dipyridodiazepines") AnnotationAssertion( "CHEBI:63667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipyridodiazepine") SubClassOf( ) SubClassOf( ) # Class: (lamotrigine) AnnotationAssertion( "A member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C9H7Cl2N5") AnnotationAssertion( "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)") AnnotationAssertion( "PYZRQGJRPPTADH-UHFFFAOYSA-N") AnnotationAssertion( "256.09100") AnnotationAssertion( "255.00785") AnnotationAssertion( "Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84057-84-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:84057-84-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:84057-84-1") AnnotationAssertion( "DrugBank:DB00555") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1540") AnnotationAssertion( "HMDB:HMDB0014695") AnnotationAssertion( "KEGG:D00354") AnnotationAssertion( "LINCS:LSM-4104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19430925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21242744") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7589268") AnnotationAssertion( "Wikipedia:Lamotrigine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lamictal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lamotrigina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lamotrigine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lamotriginum") AnnotationAssertion( "CHEBI:6367") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lamotrigine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chemokine receptor 5 antagonist) AnnotationAssertion( "An antogonist that blocks chemokine receptor 5 (CCR5).") AnnotationAssertion( "Wikipedia:CCR5") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-C chemokine receptor 5 antagonist") AnnotationAssertion(Annotation( "ChEBI") "C-C chemokine receptor 5 antagonists") AnnotationAssertion(Annotation( "ChEBI") "CCR-5 antagonist") AnnotationAssertion(Annotation( "ChEBI") "CCR-5 antagonists") AnnotationAssertion(Annotation( "ChEBI") "CCR5 antagonist") AnnotationAssertion(Annotation( "ChEBI") "CCR5 antagonists") AnnotationAssertion(Annotation( "ChEBI") "chemokine receptor 5 antagonists") AnnotationAssertion( "CHEBI:63673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chemokine receptor 5 antagonist") SubClassOf( ) # Class: (EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor) AnnotationAssertion( "An EC 2.6.1.* (transaminase) inhibitor that interferes with the action of 4-aminobutyrate--2-oxoglutarate transaminase (EC 2.6.1.19).") AnnotationAssertion( "Wikipedia:4-aminobutyrate_transaminase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutanoate:2-oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutanoate:2-oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-ketoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-ketoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate transaminase (EC 2.6.1.19) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate transaminase (EC 2.6.1.19) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate--2-oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate-2-oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyrate-2-oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyric acid 2-ketoglutaric acid aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyric acid 2-ketoglutaric acid aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyric acid aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobutyric acid aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--2-oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--2-oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--2-oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--2-oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-ketoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-ketoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-ketoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-ketoglutaric acid transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-ketoglutaric acid transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--alpha-oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA--oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA--oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GabT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GabT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminobutyrate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aminobutyrate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminobutyrate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aminobutyrate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine--oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine--oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine--oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-alanine--oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-amino-N-butyrate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-amino-N-butyrate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate aminotransaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate aminotransaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate--alpha-ketoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate--alpha-ketoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate--alpha-ketoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate--alpha-ketoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate:alpha-oxoglutarate aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyrate:alpha-oxoglutarate aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid pyruvate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid pyruvate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--2-oxoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--2-oxoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--alpha-ketoglutarate transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--alpha-ketoglutarate transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--alpha-ketoglutaric acid aminotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid--alpha-ketoglutaric acid aminotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric transaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutamate--succinic semialdehyde transaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutamate--succinic semialdehyde transaminase inhibitors") AnnotationAssertion( "CHEBI:63674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor") SubClassOf( ) # Class: ([2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol) AnnotationAssertion( "An organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16F6N2O") AnnotationAssertion( "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2") AnnotationAssertion( "XEEQGYMUWCZPDN-UHFFFAOYSA-N") AnnotationAssertion( "378.31220") AnnotationAssertion( "378.11668") AnnotationAssertion( "OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:49752-90-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53230-10-7") AnnotationAssertion( "KEGG:C07633") AnnotationAssertion( "KEGG:D04895") AnnotationAssertion( "LINCS:LSM-5180") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:766168") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-2-Piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol") AnnotationAssertion(Annotation( "ChEBI") "alpha-2-piperidinyl-2,8-bis(trifluoromethyl)-4-quinolinemethanol") AnnotationAssertion( "CHEBI:63681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "[2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((+)-(11R,2'S)-erythro-mefloquine) AnnotationAssertion( "An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16F6N2O") AnnotationAssertion( "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1") AnnotationAssertion( "XEEQGYMUWCZPDN-SWLSCSKDSA-N") AnnotationAssertion( "378.31220") AnnotationAssertion( "378.11668") AnnotationAssertion( "O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51688-68-7") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:766169") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-mefloquine") AnnotationAssertion(Annotation( "ChEBI") "[(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol") AnnotationAssertion( "CHEBI:63684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-(11R,2'S)-erythro-mefloquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-(11S,2'R)-erythro-mefloquine) AnnotationAssertion( "An optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16F6N2O") AnnotationAssertion( "InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1") AnnotationAssertion( "XEEQGYMUWCZPDN-DOMZBBRYSA-N") AnnotationAssertion( "378.31220") AnnotationAssertion( "378.11668") AnnotationAssertion( "O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51742-87-1") AnnotationAssertion( "LINCS:LSM-5525") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5629059") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Mefloquine") AnnotationAssertion(Annotation( "ChEBI") "[(11S,2'R)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol") AnnotationAssertion( "CHEBI:63687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-(11S,2'R)-erythro-mefloquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate) AnnotationAssertion( "A beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+") AnnotationAssertion( "OJLOPKGSLYJEMD-ZRDIBKRKSA-N") AnnotationAssertion( "382.53410") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCCC(C)(O)C\\C=C\\C1C(O)CC(=O)C1CCCCCCC(=O)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "methyl 7-{3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl}heptanoate") AnnotationAssertion( "CHEBI:63691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((11R,16S)-misoprostol) AnnotationAssertion( "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1") AnnotationAssertion( "OJLOPKGSLYJEMD-YCVNZHGXSA-N") AnnotationAssertion( "382.53410") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCC[C@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6092906") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (11alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(16S)-15-deoxy--16-hydroxy-16-methyl-PGE1 methyl ester") AnnotationAssertion(Annotation( "ChEBI") "methyl 11R,16S-dihydroxy-16-methyl-9-oxoprost-13E-en-1-oate") AnnotationAssertion( "CHEBI:63695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(11R,16S)-misoprostol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrrolidinopiperidine) AnnotationAssertion( "Any organic heterobicyclic compound containing ortho-fused pyrrolidine and piperidine rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidinopiperidine") SubClassOf( ) SubClassOf( ) # Class: ((11S,16R)-misoprostol) AnnotationAssertion( "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m0/s1") AnnotationAssertion( "OJLOPKGSLYJEMD-MROOUZHLSA-N") AnnotationAssertion( "382.53410") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCC[C@@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7909809") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (8beta,11beta,12alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(11S,16R)-misoprostol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (moxifloxacinium(1+)) AnnotationAssertion( "An organic cation obtained by protonation of moxifloxacin.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H25FN3O4") AnnotationAssertion( "InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/p+1/t11-,16+/m0/s1") AnnotationAssertion( "FABPRXSRWADJSP-MEDUHNTESA-O") AnnotationAssertion( "402.43930") AnnotationAssertion( "402.18236") AnnotationAssertion( "[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "moxifloxacin cation") AnnotationAssertion(Annotation( "ChEBI") "moxifloxacin(1+)") AnnotationAssertion(Annotation( "ChEBI") "moxifloxacinium") AnnotationAssertion(Annotation( "ChEBI") "moxifloxacinium cation") AnnotationAssertion( "CHEBI:63699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "moxifloxacinium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((11S,16S)-misoprostol) AnnotationAssertion( "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m0/s1") AnnotationAssertion( "OJLOPKGSLYJEMD-MGUNLYMFSA-N") AnnotationAssertion( "382.53410") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCC[C@](C)(O)C\\C=C\\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7909810") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (8beta,11beta,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(11S,16S)-misoprostol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((11R,16R)-misoprostol) AnnotationAssertion( "A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H38O5") AnnotationAssertion( "InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m1/s1") AnnotationAssertion( "OJLOPKGSLYJEMD-ULZKJYGBSA-N") AnnotationAssertion( "382.53410") AnnotationAssertion( "382.27192") AnnotationAssertion( "CCCC[C@@](C)(O)C\\C=C\\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6092904") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (11alpha,13E,16R)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(11R,16R)-misoprostol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pergolide(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H27N2S") AnnotationAssertion( "InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1") AnnotationAssertion( "YEHCICAEULNIGD-MZMPZRCHSA-O") AnnotationAssertion( "315.49600") AnnotationAssertion( "315.18895") AnnotationAssertion( "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(8beta)-8-[(methylsulfanyl)methyl]-6-propylergolin-6-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:63706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pergolide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenofovir disoproxil) AnnotationAssertion( "An organic phosphonate that is the disoproxil ester of tenofovir. A prodrug for tenofovir, an HIV-1 reverse transcriptase inhibitor, tenofovir disoproxil is used as the fumaric acid salt in combination therapy for the treatment of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C19H30N5O10P") AnnotationAssertion( "InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)/t14-/m1/s1") AnnotationAssertion( "JFVZFKDSXNQEJW-CQSZACIVSA-N") AnnotationAssertion( "519.44280") AnnotationAssertion( "519.17303") AnnotationAssertion( "CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc12)OCOC(=O)OC(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:201341-05-1") AnnotationAssertion( "DrugBank:DB00300") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2593") AnnotationAssertion( "Patent:WO5922695") AnnotationAssertion( "Patent:WO9804569") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9018187") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "bis({[(propan-2-yloxy)carbonyl]oxy}methyl) ({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-((R)-2-((bis(((isopropoxycarbonyl)oxy)methoxy)phosphinyl)methoxy)propyl)adenine") AnnotationAssertion(Annotation( "ChemIDplus") "PMPA prodrug") AnnotationAssertion(Annotation( "ChemIDplus") "bis(POC)PMPA") AnnotationAssertion(Annotation( "ChEBI") "tenofovir bis(isopropyloxycarbonyloxymethyl) ester") AnnotationAssertion( "CHEBI:63717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenofovir disoproxil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (olsalazine(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine).") AnnotationAssertion( "-2") AnnotationAssertion( "C14H8N2O6") AnnotationAssertion( "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2") AnnotationAssertion( "QQBDLJCYGRGAKP-UHFFFAOYSA-L") AnnotationAssertion( "300.22310") AnnotationAssertion( "300.03933") AnnotationAssertion( "Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-diazene-1,2-diylbis(6-hydroxybenzoate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "olsalazinate dianion") AnnotationAssertion(Annotation( "ChEBI") "olsalazinate(2-)") AnnotationAssertion(Annotation( "ChEBI") "olsalazine dianion") AnnotationAssertion( "CHEBI:63719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olsalazine(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.1.1.45 (thymidylate synthase) inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of thymidylate synthase (EC 2.1.1.45).") AnnotationAssertion( "Wikipedia:Thymidylate_synthase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5,10-methylenetetrahydrofolate:dUMP C-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5,10-methylenetetrahydrofolate:dUMP C-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.45 (thymidylate synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.45 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.45 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TMP synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TMP synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dTMP synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dTMP synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methylenetetrahydrofolate:dUMP C-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methylenetetrahydrofolate:dUMP C-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidylate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidylate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidylate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidylate synthetase inhibitors") AnnotationAssertion( "CHEBI:63720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.45 (thymidylate synthase) inhibitor") SubClassOf( ) # Class: (EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor) AnnotationAssertion( "An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of phosphoribosylglycinamide formyltransferase (EC 2.1.2.2).") AnnotationAssertion( "Wikipedia:Phosphoribosylglycinamide_formyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "10-formyltetrahydrofolate:5'-phosphoribosylglycinamide N-formyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2-amino-N-ribosylacetamide 5'-phosphate transformylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5,10-methenyltetrahydrofolate:2-amino-N-ribosylacetamide ribonucleotide transformylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5,10-methenyltetrahydrofolate:2-amino-N-ribosylacetamide ribonucleotide transformylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GAR TFase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GAR TFase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GAR formyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GAR formyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GAR transformylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GAR transformylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycinamide ribonucleotide formyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycinamide ribonucleotide formyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycinamide ribonucleotide transformylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycinamide ribonucleotide transformylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoribosylglycinamide formyltransferase (EC 2.1.2.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoribosylglycinamide formyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoribosylglycinamide formyltransferase inhibitors") AnnotationAssertion( "CHEBI:63721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor") SubClassOf( ) # Class: (pemetrexed(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of pemetrexed.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H19N5O6") AnnotationAssertion( "InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/p-2/t13-/m0/s1") AnnotationAssertion( "WBXPDJSOTKVWSJ-ZDUSSCGKSA-L") AnnotationAssertion( "425.39480") AnnotationAssertion( "425.13463") AnnotationAssertion( "Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pentanedioate") AnnotationAssertion(Annotation( "UniProt") "pemetrexed") AnnotationAssertion(Annotation( "ChEBI") "pemetrexed dianion") AnnotationAssertion( "CHEBI:63724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pemetrexed(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neuroprotective agent) AnnotationAssertion( "Any compound that can be used for the treatment of neurodegenerative disorders.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neuroprotectant") AnnotationAssertion(Annotation( "ChEBI") "neuroprotectants") AnnotationAssertion(Annotation( "ChEBI") "neuroprotective agents") AnnotationAssertion( "CHEBI:63726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neuroprotective agent") SubClassOf( ) # Class: (1,1-diol) AnnotationAssertion( "Any alcohol in which two hydroxy groups are bonded to the same atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1-diols") AnnotationAssertion(Annotation( "ChEBI") "gem-diol") AnnotationAssertion(Annotation( "ChEBI") "gem-diols") AnnotationAssertion(Annotation( "ChEBI") "geminal diol") AnnotationAssertion(Annotation( "ChEBI") "geminal diols") AnnotationAssertion( "CHEBI:63732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,1-diol") SubClassOf( ) # Class: (aldehyde hydrate) AnnotationAssertion( "A 1,1-diol resulting from the formal addition of water to the carbonyl group of a aldehyde.") AnnotationAssertion( "0") AnnotationAssertion( "CH3O2R") AnnotationAssertion( "47.033") AnnotationAssertion( "47.01330") AnnotationAssertion( "[H]C(O)(O)[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldehyde hydrates") AnnotationAssertion( "CHEBI:63733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldehyde hydrate") SubClassOf( ) # Class: (lansoprazole) AnnotationAssertion( "0") AnnotationAssertion( "C16H14F3N3O2S") AnnotationAssertion( "InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)") AnnotationAssertion( "MJIHNNLFOKEZEW-UHFFFAOYSA-N") AnnotationAssertion( "369.36259") AnnotationAssertion( "369.07588") AnnotationAssertion( "Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4333393") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:103577-45-3") AnnotationAssertion( "DrugBank:DB00448") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1547") AnnotationAssertion( "KEGG:D00355") AnnotationAssertion( "LINCS:LSM-5064") AnnotationAssertion( "Patent:EP174726") AnnotationAssertion( "Patent:US4628098") AnnotationAssertion( "Wikipedia:Lansoprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "AG 1749") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Bamalite") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lanzol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lanzopral") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Lanzul") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Limpidex") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Monolitum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ogastro") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Opiren") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Prevacid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lansoprazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lansoprazolum") AnnotationAssertion( "CHEBI:6375") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lansoprazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lenalidomide) AnnotationAssertion( "A dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha.") AnnotationAssertion( "0") AnnotationAssertion( "C13H13N3O3") AnnotationAssertion( "InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)") AnnotationAssertion( "GOTYRUGSSMKFNF-UHFFFAOYSA-N") AnnotationAssertion( "259.26060") AnnotationAssertion( "259.09569") AnnotationAssertion( "Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:191732-72-6") AnnotationAssertion( "DrugBank:DB00480") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3317") AnnotationAssertion( "KEGG:D04687") AnnotationAssertion( "LINCS:LSM-6187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21533608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21823830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21835953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22001752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22066855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22107129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22143062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22211836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22241792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22246035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22253550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22261445") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8335210") AnnotationAssertion( "Wikipedia:Lenalidomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4-amino-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-oxo-2-(2,6-dioxopiperidin-3-yl)-4-aminoisoindoline") AnnotationAssertion(Annotation( "ChemIDplus") "3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Revlimid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lenalidomide") AnnotationAssertion( "CHEBI:63791") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lenalidomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoid X receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a retinoid X receptor.") AnnotationAssertion( "Wikipedia:Retinoid_X_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "retinoid X receptor agonists") AnnotationAssertion( "CHEBI:63794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoid X receptor agonist") SubClassOf( ) # Class: (latanoprost) AnnotationAssertion( "A prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C26H40O5") AnnotationAssertion( "InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1") AnnotationAssertion( "GGXICVAJURFBLW-CEYXHVGTSA-N") AnnotationAssertion( "432.59280") AnnotationAssertion( "432.28757") AnnotationAssertion( "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5912370") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:130209-82-4") AnnotationAssertion( "DrugBank:DB00654") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1551") AnnotationAssertion( "HMDB:HMDB0014792") AnnotationAssertion( "KEGG:D00356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21278589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21858678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22040280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22049909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22167538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22167539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22275814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22275828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22283238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22289195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22289196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22320418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22323882") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5912370") AnnotationAssertion( "Wikipedia:Latanoprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isopropyl (5Z,9alpha,11alpha,15R)-9,11,15-trihydroxy-17-phenyl-18,19,20-trinorprost-5-en-1-oate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "PhXA 41") AnnotationAssertion(Annotation( "ChemIDplus") "Xalatan") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "latanoprost") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "latanoprostum") AnnotationAssertion(Annotation( "IUPAC") "propan-2-yl (5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoate") AnnotationAssertion( "CHEBI:6384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "latanoprost") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfacetamide) AnnotationAssertion( "A sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10N2O3S") AnnotationAssertion( "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)") AnnotationAssertion( "SKIVFJLNDNKQPD-UHFFFAOYSA-N") AnnotationAssertion( "214.24200") AnnotationAssertion( "214.04121") AnnotationAssertion( "CC(=O)NS(=O)(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:981718") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-80-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:144-80-9") AnnotationAssertion( "DrugBank:DB00634") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2497") AnnotationAssertion( "KEGG:D05947") AnnotationAssertion( "LINCS:LSM-5374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21486528") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:981718") AnnotationAssertion( "Wikipedia:Sulfacetamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(4-aminophenyl)sulfonyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Acetosulfamine") AnnotationAssertion(Annotation( "DrugBank") "N'-Acetylsulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-acetyl-4-aminophenylsulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-acetylsulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-((p-Aminophenyl)sulfonyl)acetamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(p-Aminobenzenesulfonyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetyl-4-aminobenzenesulfonamide") AnnotationAssertion(Annotation( "DrugBank") "N-Acetylsulfanilamide") AnnotationAssertion(Annotation( "DrugBank") "N-Sulfanilylacetamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-Sulphanilylacetamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[(p-Aminophenyl)sulfonyl]acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfanilazetamid") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphacetamidum") AnnotationAssertion(Annotation( "DrugBank") "p-Aminobenzenesulfonacetamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Aminobenzenesulfonoacetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfacetamida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfacetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfacetamidum") AnnotationAssertion( "CHEBI:63845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfacetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfacetamide(1-)) AnnotationAssertion( "An organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H9N2O3S") AnnotationAssertion( "InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)/p-1") AnnotationAssertion( "SKIVFJLNDNKQPD-UHFFFAOYSA-M") AnnotationAssertion( "213.23400") AnnotationAssertion( "213.03394") AnnotationAssertion( "CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3673976") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acetyl[(4-aminophenyl)sulfonyl]azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfacetamide anion") AnnotationAssertion( "CHEBI:63857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfacetamide(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pivalate) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C5H9O2") AnnotationAssertion( "InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1") AnnotationAssertion( "IUGYQRQAERSCNH-UHFFFAOYSA-M") AnnotationAssertion( "101.12380") AnnotationAssertion( "101.06080") AnnotationAssertion( "CC(C)(C)C([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3601483") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,2-dimethylpropionate") AnnotationAssertion(Annotation( "ChEBI") "alpha,alpha-dimethylpropanoate") AnnotationAssertion(Annotation( "ChEBI") "alpha,alpha-dimethylpropionate") AnnotationAssertion(Annotation( "ChEBI") "neopentanoate") AnnotationAssertion(Annotation( "ChEBI") "trimethylacetate") AnnotationAssertion( "CHEBI:63894") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivalate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iloprost) AnnotationAssertion( "A carbobicyclic compound that is prostaglandin I2 in which the endocyclic oxygen is replaced by a methylene group and in which the (1E,3S)-3-hydroxyoct-1-en-1-yl side chain is replaced by a (3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl group. A synthetic analogue of prostacyclin, it is used as the trometamol salt (generally by intravenous infusion) for the treatment of peripheral vascular disease and pulmonary hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C22H32O4") AnnotationAssertion( "InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1") AnnotationAssertion( "HIFJCPQKFCZDDL-ACWOEMLNSA-N") AnnotationAssertion( "360.48710") AnnotationAssertion( "360.23006") AnnotationAssertion( "[H][C@]1(\\C=C\\[C@@H](O)C(C)CC#CC)[C@H](O)C[C@@H]2C\\C(C[C@H]12)=C/CCCC(O)=O") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:78919-13-8") AnnotationAssertion( "DrugBank:DB01088") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1422") AnnotationAssertion( "KEGG:D02721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14719835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15232651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15241524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19436672") AnnotationAssertion( "Patent:DE2845770") AnnotationAssertion( "Patent:US4692464") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4329060") AnnotationAssertion( "Wikipedia:Iloprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(16R,S)-methyl-18,18,19,19-tetradehydro-6a-carbaprostaglandin I2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iloprost") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "iloprostum") AnnotationAssertion( "CHEBI:63916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iloprost") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (artesunate) AnnotationAssertion( "An artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria.") AnnotationAssertion( "0") AnnotationAssertion( "C19H28O8") AnnotationAssertion( "InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1") AnnotationAssertion( "FIHJKUPKCHIPAT-AHIGJZGOSA-N") AnnotationAssertion( "384.425") AnnotationAssertion( "384.17842") AnnotationAssertion( "[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:182824-33-5") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88495-63-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:88495-63-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:88495-63-0") AnnotationAssertion( "Chemspider:5293084") AnnotationAssertion( "DrugBank:DB09274") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:247") AnnotationAssertion( "HMDB:HMDB0240267") AnnotationAssertion( "KEGG:D02482") AnnotationAssertion( "PDBeChem:D95") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26097885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30704910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33652561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33792170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33814617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33920029") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6003212") AnnotationAssertion( "Wikipedia:Artesunate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-oxo-4-{[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}butanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AS") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artesunate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artesunato") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "artesunatum") AnnotationAssertion(Annotation( "ChemIDplus") "artesunic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "butanedioic acid, 1-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl] ester") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroqinghasu hemsuccinate") AnnotationAssertion( "CHEBI:63918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "artesunate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (artemisinin derivative) AnnotationAssertion( "Any organic peroxide formally obtained from artemisinin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Qinghaosu derivative") AnnotationAssertion(Annotation( "ChEBI") "Qinghaosu derivatives") AnnotationAssertion(Annotation( "ChEBI") "artemisinin derivatives") AnnotationAssertion( "CHEBI:63920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "artemisinin derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sclerotherapy agent) AnnotationAssertion( "A sclerotherapy agent is used to treat blood vessels or blood vessel malformations (vascular malformations) and also those of the lymphatic system by injection into the vessels, which makes them shrink.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sclerotherapy agents") AnnotationAssertion( "CHEBI:63923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sclerotherapy agent") SubClassOf( ) # Class: (latanoprost free acid) AnnotationAssertion( "A prostaglandin Falpha that is an analogue of prostaglandin F2alpha in which the pentyl group has been replaced by 2-phenylethyl and where the the 13,14-double bond has undergone formal hydrogenation. Its isopropyl ester prodrug, latanoprost, is used in the treatment of open-angle glaucoma and ocular hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C23H34O5") AnnotationAssertion( "InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1") AnnotationAssertion( "HNPFPERDNWXAGS-NFVOFSAMSA-N") AnnotationAssertion( "390.51310") AnnotationAssertion( "390.24062") AnnotationAssertion( "O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\\C=C/CCCC(O)=O)CCc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41639-83-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18451496") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19084521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19289115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20019365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21396362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21788077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21791206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22124989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22136089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5911495") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5Z)-7-{(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl}hept-5-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "13,14-dihydro-17-phenyl-18,19,20-trinor-PGF2alpha") AnnotationAssertion(Annotation( "ChemIDplus") "Phxa 85") AnnotationAssertion(Annotation( "ChEBI") "latanoprost acid") AnnotationAssertion( "CHEBI:63925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "latanoprost free acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor) AnnotationAssertion( "An EC 1.14.16.* (oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of tyrosine 3-monooxygenase (EC 1.14.16.2).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine,tetrahydrobiopterin:oxygen oxidoreductase (3-hydroxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-tyrosine,tetrahydrobiopterin:oxygen oxidoreductase (3-hydroxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-monooxygenase (EC 1.14.16.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-monooxygenase (EC 1.14.16.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine 3-monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosine hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosine hydroxylase inhibitors") AnnotationAssertion( "CHEBI:63932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor") SubClassOf( ) # Class: (22,23-dihydroavermectin B1a) AnnotationAssertion( "A macrocyclic lactone that is avermectin B1a in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the major component of ivermectin.") AnnotationAssertion( "0") AnnotationAssertion( "C48H74O14") AnnotationAssertion( "InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1") AnnotationAssertion( "AZSNMRSAGSSBNP-XPNPUAGNSA-N") AnnotationAssertion( "875.09280") AnnotationAssertion( "874.50786") AnnotationAssertion( "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)[C@@H](C)CC)O2)[C@]34O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71827-03-7") AnnotationAssertion( "PDBeChem:IVM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2411323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6125361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6148214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6547280") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4643153") AnnotationAssertion( "VSDB:1455") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-O-demethyl-22,23-dihydroavermectin A1a") AnnotationAssertion(Annotation( "ChEBI") "H2B1a") AnnotationAssertion(Annotation( "ChemIDplus") "avermectin H2B1a") AnnotationAssertion(Annotation( "ChemIDplus") "dihydroavermectin B1a") AnnotationAssertion(Annotation( "ChemIDplus") "ivermectin B1a") AnnotationAssertion( "CHEBI:63941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "22,23-dihydroavermectin B1a") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (22,23-dihydroavermectin B1b) AnnotationAssertion( "A macrocyclic lactone that is avermectin B1b in which the double bond present in the spirocyclic ring system has been reduced to a single bond. It is the minor component of ivermectin.") AnnotationAssertion( "0") AnnotationAssertion( "C47H72O14") AnnotationAssertion( "InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1") AnnotationAssertion( "VARHUCVRRNANBD-PVVXTEPVSA-N") AnnotationAssertion( "861.06620") AnnotationAssertion( "860.49221") AnnotationAssertion( "[H][C@@]12C\\C=C(C)\\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\\C=C\\C=C3/CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(CC[C@H](C)[C@]([H])(O1)C(C)C)O2)[C@]34O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70209-81-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6125361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6148214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6895285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6896121") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8183665") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-6'-(propan-2-yl)-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "H2B1b") AnnotationAssertion(Annotation( "ChEBI") "avermectin H2B1b") AnnotationAssertion(Annotation( "ChEBI") "dihydroavermectin B1b") AnnotationAssertion(Annotation( "ChEBI") "ivermectin B1b") AnnotationAssertion(Annotation( "ChEBI") "ivermectin component b1b") AnnotationAssertion( "CHEBI:63943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "22,23-dihydroavermectin B1b") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macrocyclic lactone) AnnotationAssertion( "Any lactone in which the cyclic carboxylic ester group forms a part of a cyclic macromolecule.") AnnotationAssertion( "CHEBI:50333") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "macrocyclic lactones") AnnotationAssertion( "CHEBI:63944") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macrocyclic lactone") SubClassOf( ) SubClassOf( ) # Class: (estrogen receptor agonist) AnnotationAssertion( "An agonist at the estrogen receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "estrogen receptor agonists") AnnotationAssertion( "CHEBI:63951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "estrogen receptor agonist") SubClassOf( ) # Class: (Hsp90 inhibitor) AnnotationAssertion( "An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19860732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19946660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22035754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22920907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22959035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23160336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23312026") AnnotationAssertion( "Wikipedia:Hsp90_inhibitors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hsp90 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "heat shock protein 90 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "heat shock protein 90 inhibitors") AnnotationAssertion( "CHEBI:63962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Hsp90 inhibitor") SubClassOf( ) # Class: (hydroperoxy fatty acid) AnnotationAssertion( "Any fatty acid carrying one or more hydroperoxy substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy fatty acids") AnnotationAssertion( "CHEBI:64009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy fatty acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroperoxy fatty acid anion) AnnotationAssertion( "A fatty acid anion that is the conjugate base of any hydroperoxy fatty acid, formed by deprotonation of the carboxylic acid moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroperoxy fatty acid anions") AnnotationAssertion( "CHEBI:64012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroperoxy fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protein kinase C agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a protein kinase C receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "protein kinase C agonists") AnnotationAssertion( "CHEBI:64018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein kinase C agonist") SubClassOf( ) # Class: (2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]) AnnotationAssertion( "A member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25F2NO4") AnnotationAssertion( "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2") AnnotationAssertion( "KOHIRBRYDXPAMZ-UHFFFAOYSA-N") AnnotationAssertion( "405.43500") AnnotationAssertion( "405.17516") AnnotationAssertion( "OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99200-09-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8729344") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1'-[bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)]-2,2'-iminodiethanol") AnnotationAssertion(Annotation( "ChEBI") "1,1'-bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2,2'-iminodiethanol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha'-(iminobismethylene)bis-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol)") AnnotationAssertion(Annotation( "ChEBI") "alpha,alpha'-(iminodimethylene)bis-(6-fluoro-2-chromanmethanol)") AnnotationAssertion( "CHEBI:64019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (leflunomide) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide.") AnnotationAssertion( "0") AnnotationAssertion( "C12H9F3N2O2") AnnotationAssertion( "InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)") AnnotationAssertion( "VHOGYURTWQBHIL-UHFFFAOYSA-N") AnnotationAssertion( "270.20730") AnnotationAssertion( "270.06161") AnnotationAssertion( "Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4323174") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75706-12-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75706-12-6") AnnotationAssertion( "DrugBank:DB01097") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1552") AnnotationAssertion( "HMDB:HMDB0015229") AnnotationAssertion( "KEGG:C07905") AnnotationAssertion( "KEGG:D00749") AnnotationAssertion( "LINCS:LSM-3771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10515382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10702725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10890256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11043056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11053058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11067959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11271257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11333342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11340750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11391470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11475244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11522581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11707749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11718154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11876141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11884931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11994686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12017890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12074690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12833393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14622739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15030575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15127968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15127974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15188371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15214907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15385935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15489872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15537652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15652966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15665760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15789891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15899055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15934905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16106593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16142756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16202258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16284916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16638062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16638420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16645972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16688677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16769661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16778342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17366662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17604599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17646975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17854740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18034546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18173611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18413415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18496682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18663553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18688040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19169882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19190124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19344337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19581389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19715969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19751817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19770782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7496341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7676489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8610393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9075844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9123314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9625011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9777697") AnnotationAssertion( "Patent:DE2854439") AnnotationAssertion( "Patent:US4284786") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4323174") AnnotationAssertion( "Wikipedia:Leflunomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leflunomide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide") AnnotationAssertion(Annotation( "ChEBI") "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Arava") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "leflunomida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "leflunomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "leflunomidum") AnnotationAssertion( "CHEBI:6402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leflunomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,S,S,S)-nebivolol) AnnotationAssertion( "A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25F2NO4") AnnotationAssertion( "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1") AnnotationAssertion( "KOHIRBRYDXPAMZ-YHDSQAASSA-N") AnnotationAssertion( "405.43500") AnnotationAssertion( "405.17516") AnnotationAssertion( "[H][C@@]1(CCc2cc(F)ccc2O1)[C@@H](O)CNC[C@H](O)[C@]1([H])CCc2cc(F)ccc2O1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4789058") AnnotationAssertion(Annotation( "ChEBI") "(R,S,S,S)-nebivolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-SSSR-nebivolol") AnnotationAssertion(Annotation( "ChEBI") "(1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}") AnnotationAssertion(Annotation( "ChEBI") "[2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dehydro-2H-1-benzopyran-2-methanol]") AnnotationAssertion(Annotation( "ChEBI") "l-nebivolol") AnnotationAssertion( "CHEBI:64020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,S,S,S)-nebivolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,R,R,R)-nebivolol) AnnotationAssertion( "A 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1R,1'R,2R,2'S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25F2NO4") AnnotationAssertion( "InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1") AnnotationAssertion( "KOHIRBRYDXPAMZ-YHBROIRLSA-N") AnnotationAssertion( "405.43500") AnnotationAssertion( "405.17516") AnnotationAssertion( "[H][C@@]1(CCc2cc(F)ccc2O1)[C@H](O)CNC[C@@H](O)[C@]1([H])CCc2cc(F)ccc2O1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4789057") AnnotationAssertion(Annotation( "ChEBI") "(S,R,R,R)-nebivolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(S,R,R,R)-nebivolol") AnnotationAssertion(Annotation( "ChEBI") "(+)-RRRS-nebivolol") AnnotationAssertion(Annotation( "ChEBI") "(1R,1'R)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}") AnnotationAssertion(Annotation( "ChEBI") "(S,R,R,R)-alpha,alpha'-[iminobis(methylene)]bis(6-fluoro-3H,4H-dihydro-2H-1-benzopyran-2-methanol)") AnnotationAssertion(Annotation( "ChEBI") "[2S,alphaR,2'R,alpha'R]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]") AnnotationAssertion(Annotation( "ChEBI") "d-nebivolol") AnnotationAssertion( "CHEBI:64021") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,R,R,R)-nebivolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nebivolol) AnnotationAssertion( "A racemate consisting of equal amounts of (R,S,S,S)-nebivolol and (S,R,R,R)-nebivolol. A cardioselective beta blocker, it has vasodilatory activity but lacks intrinsic sympathomimetic and membrane-stabilising activity. It is used as the hydrochloride salt for the management of hypertension, and as an adjunct to standard therapy in elderly patients with stable chronic heart failure.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118457-14-0") AnnotationAssertion( "DrugBank:DB04861") AnnotationAssertion( "KEGG:D05127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17661735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18078016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18083889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18221115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18786089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19443516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19815121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20620250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23314750") AnnotationAssertion( "Patent:US4654362") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4789059") AnnotationAssertion( "Wikipedia:Nebivolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1RS,1'RS)-1,1'-[(2RS,2'SR)-bis(6-fluorochroman-2-yl)]-2,2'-iminodiethanol") AnnotationAssertion(Annotation( "ChEBI") "(1RS,1'RS)-2,2'-iminobis{1-[(2RS,2'SR)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol}") AnnotationAssertion(Annotation( "ChemIDplus") "dl-nebivolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nebivolol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "nebivololum") AnnotationAssertion( "CHEBI:64022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nebivolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoquinolizine) AnnotationAssertion( "Any organic heterotricyclic compound with a skeleton consisting of a quinolizine fused to a benzene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoquinolizines") AnnotationAssertion( "CHEBI:64027") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoquinolizine") SubClassOf( ) SubClassOf( ) # Class: (9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one) AnnotationAssertion( "A benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27NO3") AnnotationAssertion( "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3") AnnotationAssertion( "MKJIEFSOBYUXJB-UHFFFAOYSA-N") AnnotationAssertion( "317.42260") AnnotationAssertion( "317.19909") AnnotationAssertion( "COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-46-8") AnnotationAssertion( "KEGG:C11168") AnnotationAssertion( "KEGG:D08575") AnnotationAssertion( "LINCS:LSM-36891") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:309381") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one") AnnotationAssertion(Annotation( "ChEBI") "2-oxo-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo[a]quinolizine") AnnotationAssertion(Annotation( "ChEBI") "2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine") AnnotationAssertion( "CHEBI:64028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one) AnnotationAssertion( "A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27NO3") AnnotationAssertion( "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1") AnnotationAssertion( "MKJIEFSOBYUXJB-GDBMZVCRSA-N") AnnotationAssertion( "317.42260") AnnotationAssertion( "317.19909") AnnotationAssertion( "[H][C@@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@@]2([H])CC1=O") AnnotationAssertion( "LINCS:LSM-37018") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18336520") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-Ro 1-9569") AnnotationAssertion(Annotation( "ChEBI") "(+)-tetrabenazine") AnnotationAssertion(Annotation( "ChEBI") "(3R,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one") AnnotationAssertion( "CHEBI:64029") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one) AnnotationAssertion( "A 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H27NO3") AnnotationAssertion( "InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1") AnnotationAssertion( "MKJIEFSOBYUXJB-HOCLYGCPSA-N") AnnotationAssertion( "317.42260") AnnotationAssertion( "317.19909") AnnotationAssertion( "[H][C@]1(CC(C)C)CN2CCc3cc(OC)c(OC)cc3[C@]2([H])CC1=O") AnnotationAssertion( "LINCS:LSM-4151") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18336519") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-Ro 1-9569") AnnotationAssertion(Annotation( "ChEBI") "(-)-tetrabenazine") AnnotationAssertion(Annotation( "ChEBI") "(3S,11bS)-tetrabenazine") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one") AnnotationAssertion( "CHEBI:64030") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amisulpride) AnnotationAssertion( "A member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27N3O4S") AnnotationAssertion( "InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)") AnnotationAssertion( "NTJOBXMMWNYJFB-UHFFFAOYSA-N") AnnotationAssertion( "369.47900") AnnotationAssertion( "369.17223") AnnotationAssertion( "CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71675-85-9") AnnotationAssertion( "DrugBank:DB06288") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:179") AnnotationAssertion( "HMDB:HMDB0015633") AnnotationAssertion( "KEGG:D07310") AnnotationAssertion( "LINCS:LSM-1669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21176108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21647545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21663752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21746752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21822161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21845006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21852060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21886905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21888613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21969105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22035899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22059694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22121864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22241281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22250612") AnnotationAssertion( "Patent:BE872585") AnnotationAssertion( "Patent:US4401822") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6876191") AnnotationAssertion( "Wikipedia:Amisulpride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-o-anisamide") AnnotationAssertion(Annotation( "DrugBank") "Aminosultopride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amisulprida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amisulpride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amisulpridum") AnnotationAssertion( "CHEBI:64045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amisulpride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food additive) AnnotationAssertion( "Any substance which is added to food to preserve or enhance its flavour and/or appearance.") AnnotationAssertion( "Wikipedia:Food_additive") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food additives") AnnotationAssertion( "CHEBI:64047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food additive") SubClassOf( ) SubClassOf( ) # Class: (food acidity regulator) AnnotationAssertion( "A food additive that is used to change or otherwise control the acidity or alkalinity of foods. They may be acids, bases, neutralising agents or buffering agents.") AnnotationAssertion( "Wikipedia:Acidity_regulator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acidity regulator") AnnotationAssertion(Annotation( "ChEBI") "acidity regulators") AnnotationAssertion(Annotation( "ChEBI") "food acidity regulators") AnnotationAssertion(Annotation( "ChEBI") "pH control agent") AnnotationAssertion(Annotation( "ChEBI") "pH control agents") AnnotationAssertion( "CHEBI:64049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food acidity regulator") SubClassOf( ) # Class: (delta-opioid receptor agonist) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64054") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-opioid receptor agonist") SubClassOf( ) SubClassOf( ) # Class: ((R)-salmeterol) AnnotationAssertion( "2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C25H37NO4") AnnotationAssertion( "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m0/s1") AnnotationAssertion( "GIIZNNXWQWCKIB-VWLOTQADSA-N") AnnotationAssertion( "415.56560") AnnotationAssertion( "415.27226") AnnotationAssertion( "OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7082712") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-salmeterol") AnnotationAssertion(Annotation( "ChEBI") "(R)-4-(1-hydroxy-2-(6-(4-phenylbutoxy)hexylamino)ethyl)-2-(hydroxymethyl)phenol") AnnotationAssertion(Annotation( "ChEBI") "(R)-alpha-[((6-(4-phenylbutoxy)hexyl)amino)methy]-4-hydroxy-1,3-benzenedimethanol") AnnotationAssertion(Annotation( "ChEBI") "2-(hydroxymethyl)-4-((1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol") AnnotationAssertion(Annotation( "ChEBI") "2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol") AnnotationAssertion( "CHEBI:64062") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-salmeterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-salmeterol) AnnotationAssertion( "2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C25H37NO4") AnnotationAssertion( "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m1/s1") AnnotationAssertion( "GIIZNNXWQWCKIB-RUZDIDTESA-N") AnnotationAssertion( "415.56560") AnnotationAssertion( "415.27226") AnnotationAssertion( "OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64063") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-salmeterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol) AnnotationAssertion( "A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine.") AnnotationAssertion( "0") AnnotationAssertion( "C25H37NO4") AnnotationAssertion( "InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2") AnnotationAssertion( "GIIZNNXWQWCKIB-UHFFFAOYSA-N") AnnotationAssertion( "415.56560") AnnotationAssertion( "415.27226") AnnotationAssertion( "OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89365-50-4") AnnotationAssertion( "KEGG:C07241") AnnotationAssertion( "KEGG:D05792") AnnotationAssertion( "LINCS:LSM-1240") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (exendin-4) AnnotationAssertion( "A bioactive polypeptide of 39 amino acid residues isolated from the saliva of the Gila monster (Heloderma suspectum). High-affinity glucagon-like peptide 1 (GLP-1) receptor agonist (Kd = 136 pM); potently induces cAMP formation without stimulating amylase release in pancreatic acini; potentiates glucose-induced insulin secretion in isolated rat islets; protects against glutamate-induced neurotoxicity. A synthetic version is called exenatide.") AnnotationAssertion( "0") AnnotationAssertion( "C184H282N50O60S") AnnotationAssertion( "InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94?,95-,96-,97?,98?,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1") AnnotationAssertion( "HTQBXNHDCUEHJF-URRANESESA-N") AnnotationAssertion( "4186.57200") AnnotationAssertion( "4184.02731") AnnotationAssertion( "CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:141758-74-9") AnnotationAssertion( "KEGG:C15894") AnnotationAssertion( "KEGG:D04121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12364473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1313797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14565957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16353670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17053883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20149450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20404826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22334721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22338110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22363635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22384126") AnnotationAssertion( "Patent:EP1908778") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9040649") AnnotationAssertion( "Wikipedia:Exenatide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-histidylglycyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-prolyl-L-serinamide") AnnotationAssertion(Annotation( "ChEBI") "exendin-4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Ex4") AnnotationAssertion(Annotation( "ChemIDplus") "Exendin 4") AnnotationAssertion(Annotation( "ChEBI") "Heloderma suspectum gila monster exendin-4") AnnotationAssertion(Annotation( "ChEBI") "His-Gly-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Pro-Ser-NH2") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "exenatida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "exenatide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "exenatide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "exenatidum") AnnotationAssertion( "CHEBI:64073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "exendin-4") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (incretin mimetic) AnnotationAssertion( "Any compound that mimics the action of incretins, gastrointestinal hormones that cause an increase in the amount of insulin released from the beta cells of the islets of Langerhans after eating, even before blood glucose levels become elevated.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "incretin mimetics") AnnotationAssertion( "CHEBI:64088") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "incretin mimetic") SubClassOf( ) # Class: (benzodioxine) AnnotationAssertion( "Any organic heterobicyclic compound containing ortho-fused benzene and dioxine rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzodioxines") AnnotationAssertion( "CHEBI:64096") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzodioxine") SubClassOf( ) SubClassOf( ) # Class: (protein kinase agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a protein kinase receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "protein kinase agonists") AnnotationAssertion( "CHEBI:64106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protein kinase agonist") SubClassOf( ) # Class: (phytosphingosine(1+)) AnnotationAssertion( "A cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H40NO3") AnnotationAssertion( "InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1") AnnotationAssertion( "AERBNCYCJBRYDG-KSZLIROESA-O") AnnotationAssertion( "318.51510") AnnotationAssertion( "318.30027") AnnotationAssertion( "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO") AnnotationAssertion( "MetaCyc:PHYTOSPINGOSINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(4R)-hydroxysphinganine") AnnotationAssertion(Annotation( "SUBMITTER") "4-hydroxysphinganine(1+)") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxysphinganinium(1+)") AnnotationAssertion(Annotation( "ChEBI") "phytosphingosinium(1+)") AnnotationAssertion( "CHEBI:64124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytosphingosine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (letrozole) AnnotationAssertion( "0") AnnotationAssertion( "C17H11N5") AnnotationAssertion( "InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H") AnnotationAssertion( "HPJKCIUCZWXJDR-UHFFFAOYSA-N") AnnotationAssertion( "285.30294") AnnotationAssertion( "285.10145") AnnotationAssertion( "N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6813913") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112809-51-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112809-51-5") AnnotationAssertion( "DrugBank:DB01006") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1556") AnnotationAssertion( "KEGG:C08163") AnnotationAssertion( "KEGG:D00964") AnnotationAssertion( "LINCS:LSM-3980") AnnotationAssertion( "Patent:EP236940") AnnotationAssertion( "Patent:US4978672") AnnotationAssertion( "Wikipedia:Letrozole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitrile") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Letrozole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Femara") AnnotationAssertion(Annotation( "DrugBank") "Letrozol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "letrozole") AnnotationAssertion( "CHEBI:6413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "letrozole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.5.1.58 (protein farnesyltransferase) inhibitor) AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of protein farnesyltransferase (EC 2.5.1.58), one of the three enzymes in the prenyltransferase group.") AnnotationAssertion( "Wikipedia:Farnesyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.58 (protein farnesyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.58 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.58 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FTase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FTase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "farnesyl transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "farnesyl transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "farnesyl-diphosphate:protein-cysteine farnesyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "farnesyl-diphosphate:protein-cysteine farnesyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "farnesyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "farnesyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein farnesyltransferase (EC 2.5.1.58) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein farnesyltransferase (EC 2.5.1.58) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein farnesyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein farnesyltransferase inhibitors") AnnotationAssertion( "CHEBI:64133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.58 (protein farnesyltransferase) inhibitor") SubClassOf( ) # Class: (benserazide) AnnotationAssertion( "A carbohydrazide that results from the formal condensation of the carboxy group of DL-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15N3O5") AnnotationAssertion( "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)") AnnotationAssertion( "BNQDCRGUHNALGH-UHFFFAOYSA-N") AnnotationAssertion( "257.24320") AnnotationAssertion( "257.10117") AnnotationAssertion( "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:322-35-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:314") AnnotationAssertion( "KEGG:D03082") AnnotationAssertion( "LINCS:LSM-5097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12703659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22236652") AnnotationAssertion( "Patent:BE619015") AnnotationAssertion( "Patent:US3178476") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3984490") AnnotationAssertion( "Wikipedia:Benserazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DL-serine 2-(2,3,4-trihydroxybenzyl)hydrazide") AnnotationAssertion(Annotation( "ChemIDplus") "DL-serine 2-[(2,3,4-trihydroxyphenyl)methyl]hydrazide") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 4-4602") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 44602") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benserazida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benserazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benserazidum") AnnotationAssertion( "CHEBI:64187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benserazide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benserazide(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the primary amino group of benserazide.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H16N3O5") AnnotationAssertion( "InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1") AnnotationAssertion( "BNQDCRGUHNALGH-UHFFFAOYSA-O") AnnotationAssertion( "258.25110") AnnotationAssertion( "258.10845") AnnotationAssertion( "[NH3+]C(CO)C(=O)NNCc1ccc(O)c(O)c1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-1-oxo-1-[2-(2,3,4-trihydroxybenzyl)hydrazinyl]propan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benserazide(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paroxetinium(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of paroxetine, arising from protonation of the piperidine nitrogen.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H21FNO3") AnnotationAssertion( "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1") AnnotationAssertion( "AHOUBRCZNHFOSL-YOEHRIQHSA-O") AnnotationAssertion( "330.37330") AnnotationAssertion( "330.15000") AnnotationAssertion( "[H][C@]1(CC[NH2+]C[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "paroxetine cation") AnnotationAssertion(Annotation( "ChEBI") "paroxetine(1+)") AnnotationAssertion(Annotation( "ChEBI") "paroxetinium cation") AnnotationAssertion( "CHEBI:64197") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paroxetinium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimercaprol) AnnotationAssertion( "A dithiol that is propane-1,2-dithiol in which one of the methyl hydrogens is replaced by a hydroxy group. a chelating agent originally developed during World War II as an experimental antidote against the arsenic-based poison gas Lewisite, it has been used clinically since 1949 for the treatment of poisoning by arsenic, mercury and gold. It can also be used for treatment of poisoning by antimony, bismuth and possibly thallium, and (with sodium calcium edetate) in cases of acute leaad poisoning. Administration is by (painful) intramuscular injection of a suspension of dimercaprol in peanut oil, typically every 4 hours for 2-10 days depending on the toxicity. In the past, dimercaprol was also used for the treatment of Wilson's disease, a severely debilitating genetic disorder in which the body tends to retain copper, with resultant liver and brain injury.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8OS2") AnnotationAssertion( "InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2") AnnotationAssertion( "WQABCVAJNWAXTE-UHFFFAOYSA-N") AnnotationAssertion( "124.22500") AnnotationAssertion( "124.00166") AnnotationAssertion( "OCC(S)CS") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-52-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-52-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-52-9") AnnotationAssertion( "DrugBank:DB06782") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3150") AnnotationAssertion( "KEGG:C02924") AnnotationAssertion( "KEGG:D00167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12605205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14882450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21006485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21803782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9292286") AnnotationAssertion( "Patent:US2402665") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1732058") AnnotationAssertion( "Wikipedia:Dimercaprol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-disulfanylpropan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-dimercapto-3-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-dithioglycerol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Dimercapto-1-propanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Mercaptopropanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dimercapto-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dimercaptol-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dimercaptopropanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dithiopropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-mercaptopropan-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "3-hydroxy-1,2-propanedithiol") AnnotationAssertion(Annotation( "ChemIDplus") "BAL") AnnotationAssertion(Annotation( "DrugBank") "British anti-Lewisite") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "British anti-lewisite") AnnotationAssertion(Annotation( "ChemIDplus") "British antilewisite") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,beta-dithioglycerol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimercaprol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dimercaprolum") AnnotationAssertion(Annotation( "ChemIDplus") "dimercaptopropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dithioglycerine") AnnotationAssertion(Annotation( "ChemIDplus") "dithioglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "sulfactin") AnnotationAssertion( "CHEBI:64198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimercaprol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clomipramine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H24ClN2") AnnotationAssertion( "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1") AnnotationAssertion( "GDLIGKIOYRNHDA-UHFFFAOYSA-O") AnnotationAssertion( "315.86000") AnnotationAssertion( "315.16225") AnnotationAssertion( "C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clomipramine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cantharidin) AnnotationAssertion( "A monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12O4") AnnotationAssertion( "InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-") AnnotationAssertion( "DHZBEENLJMYSHQ-XCVPVQRUSA-N") AnnotationAssertion( "196.19990") AnnotationAssertion( "196.07356") AnnotationAssertion( "C[C@]12[C@@H]3CC[C@@H](O3)[C@@]1(C)C(=O)OC2=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:85302") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56-25-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56-25-7") AnnotationAssertion( "KEGG:C16778") AnnotationAssertion( "KNApSAcK:C00010979") AnnotationAssertion( "LINCS:LSM-42705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20594813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21595743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21668865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21907641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21930197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22001622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22351815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22380659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22402807") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:85302") AnnotationAssertion( "Wikipedia:Cantharidin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aR,4S,7R,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride") AnnotationAssertion(Annotation( "ChemIDplus") "Cantharidine") AnnotationAssertion(Annotation( "ChemIDplus") "Cantharone") AnnotationAssertion(Annotation( "ChemIDplus") "Kantharidin") AnnotationAssertion(Annotation( "ChemIDplus") "exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride") AnnotationAssertion( "CHEBI:64213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cantharidin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sertraline(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the amino group of sertraline.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H18Cl2N") AnnotationAssertion( "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1") AnnotationAssertion( "VGKDLMBJGBXTGI-SJCJKPOMSA-O") AnnotationAssertion( "307.23800") AnnotationAssertion( "306.08108") AnnotationAssertion( "[H][C@]1(CC[C@H]([NH2+]C)c2ccccc12)c1ccc(Cl)c(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sertraline(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metergoline) AnnotationAssertion( "An ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7.") AnnotationAssertion( "0") AnnotationAssertion( "C25H29N3O2") AnnotationAssertion( "InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1") AnnotationAssertion( "WZHJKEUHNJHDLS-QTGUNEKASA-N") AnnotationAssertion( "403.51670") AnnotationAssertion( "403.22598") AnnotationAssertion( "[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17692-51-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:17692-51-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17692-51-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1723") AnnotationAssertion( "KEGG:D07218") AnnotationAssertion( "LINCS:LSM-3265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18996971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19484723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19509219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19538518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19539656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19632276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19945477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20377624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20451398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20845263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21354537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21475142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21880033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22218419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5362415") AnnotationAssertion( "Wikipedia:Metergoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzyl {[(8alpha)-1,6-dimethylergolin-8-yl]methyl}carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid benzyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-N-carbobenzyloxydihydro-D-lysergamin") AnnotationAssertion(Annotation( "ChemIDplus") "D-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline") AnnotationAssertion(Annotation( "ChemIDplus") "D-8-beta-((Carboxyamino)methyl)-1,6-dimethylergoline benzyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Metergolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metergolina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "metergoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metergolinum") AnnotationAssertion( "CHEBI:64216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metergoline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythromycin A(1+)) AnnotationAssertion( "An erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C37H68NO13") AnnotationAssertion( "InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1") AnnotationAssertion( "ULGZDMOVFRHVEP-RWJQBGPGSA-O") AnnotationAssertion( "734.93470") AnnotationAssertion( "734.46852") AnnotationAssertion( "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-13804") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "erythromycin A") AnnotationAssertion(Annotation( "ChEBI") "erythromycin A cation") AnnotationAssertion( "CHEBI:64268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycin A(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (leuprolide) AnnotationAssertion( "An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty.") AnnotationAssertion( "0") AnnotationAssertion( "C59H84N16O12") AnnotationAssertion( "InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/s1") AnnotationAssertion( "GFIJNRVAKGFPGQ-LIJARHBVSA-N") AnnotationAssertion( "1209.39830") AnnotationAssertion( "1208.64546") AnnotationAssertion( "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53714-56-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53714-56-0") AnnotationAssertion( "DrugBank:DB00007") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1559") AnnotationAssertion( "KEGG:C07612") AnnotationAssertion( "KEGG:D08113") AnnotationAssertion( "Patent:DE2446005") AnnotationAssertion( "Patent:US4005063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:741818") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(D-Leu(6),des-Gly-NH2(10),Pro-ethylamide(9))-gonadotropin-releasing hormone") AnnotationAssertion(Annotation( "ChEBI") "L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-leucyl-L-leucyl-L-arginyl-L-proline ethylamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Leuprorelin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "leuprorelina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "leuproreline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "leuprorelinum") AnnotationAssertion(Annotation( "ChEBI") "pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHC2H5") AnnotationAssertion(Annotation( "ChEBI") "pGlu-His-Trp-Ser-Tyr-D-Leu-Leu-Arg-Pro-NHEt") AnnotationAssertion( "CHEBI:6427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "leuprolide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-phenoxyethanol) AnnotationAssertion( "An aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10O2") AnnotationAssertion( "InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2") AnnotationAssertion( "QCDWFXQBSFUVSP-UHFFFAOYSA-N") AnnotationAssertion( "138.16380") AnnotationAssertion( "138.06808") AnnotationAssertion( "OCCOc1ccccc1") AnnotationAssertion( "CHEBI:63572") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1364011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122-99-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3442") AnnotationAssertion( "HMDB:HMDB0041607") AnnotationAssertion( "PDBeChem:268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21835019") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1364011") AnnotationAssertion( "Wikipedia:Phenoxyethanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenoxyethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2-phenoxyethane") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyethyl phenyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "2-Phenoxyethyl alcohol") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylene glycol monophenyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Phenoxyethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Phenoxytol") AnnotationAssertion(Annotation( "ChemIDplus") "Phenyl cellosolve") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylmonoglycol ether") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hydroxyethyl phenyl ether") AnnotationAssertion( "CHEBI:64275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-phenoxyethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutaraldehyde) AnnotationAssertion( "A dialdehyde comprised of pentane with aldehyde functions at C-1 and C-5.") AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2") AnnotationAssertion( "InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2") AnnotationAssertion( "SXRSQZLOMIGNAQ-UHFFFAOYSA-N") AnnotationAssertion( "100.11580") AnnotationAssertion( "100.05243") AnnotationAssertion( "O=CCCCC=O") AnnotationAssertion( "CHEBI:45072") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:605390") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111-30-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111-30-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:111-30-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3267") AnnotationAssertion( "HMDB:HMDB0029599") AnnotationAssertion( "KEGG:C12518") AnnotationAssertion( "KEGG:D01120") AnnotationAssertion( "PDBeChem:PTD") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10672649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11378863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22020189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22221459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22266295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22269730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22351440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24332617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7701454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9582689") AnnotationAssertion( "PPDB:1567") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:605390") AnnotationAssertion( "Wikipedia:Glutaraldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Glutaraldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentanedial") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Diformylpropane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,5-Pentanedial") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,5-Pentanedione") AnnotationAssertion(Annotation( "ChemIDplus") "Glutaral") AnnotationAssertion(Annotation( "ChemIDplus") "Glutardialdehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Glutardialdehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Glutaric acid dialdehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Glutaric dialdehyde") AnnotationAssertion(Annotation( "PDBeChem") "PENTANEDIAL") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glutaral") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "glutaralum") AnnotationAssertion( "CHEBI:64276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutaraldehyde") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythromycin cation) AnnotationAssertion( "An organic cation obtained by protonation of any erythromycin.") AnnotationAssertion(Annotation( "ChEBI") "erythromycin cation") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64290") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythromycin cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Levallorphan) AnnotationAssertion( "0") AnnotationAssertion( "C19H25NO") AnnotationAssertion( "InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1") AnnotationAssertion( "OZYUPQUCAUTOBP-QXAKKESOSA-N") AnnotationAssertion( "283.409") AnnotationAssertion( "[C@]123[C@]([H])([C@H](N(CC=C)CC1)CC=4C=CC(=CC24)O)CCCC3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:152-02-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1560") AnnotationAssertion( "HMDB:HMDB0014647") AnnotationAssertion( "KEGG:C07069") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levallorphan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "levallorphan tartrate") AnnotationAssertion(Annotation( "DrugCentral") "lorfan") AnnotationAssertion(Annotation( "DrugCentral") "naloxiphan") AnnotationAssertion( "CHEBI:6431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Levallorphan") SubClassOf( ) # Class: (crizotinib) AnnotationAssertion( "A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC)") AnnotationAssertion( "0") AnnotationAssertion( "C21H22Cl2FN5O") AnnotationAssertion( "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1") AnnotationAssertion( "KTEIFNKAUNYNJU-GFCCVEGCSA-N") AnnotationAssertion( "450.33700") AnnotationAssertion( "449.11854") AnnotationAssertion( "C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl") AnnotationAssertion( "CHEBI:77554") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:877399-52-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:877399-52-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4187") AnnotationAssertion( "KEGG:D09731") AnnotationAssertion( "LINCS:LSM-1027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21308771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22129595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22129984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22191798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22215748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22235099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22277784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22282074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22316363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22323827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22397764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22435662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22443113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24427836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24444403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24455567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24486291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24556908") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12133926") AnnotationAssertion( "Wikipedia:Crizotinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-crizotinib") AnnotationAssertion(Annotation( "ChemIDplus") "PF 2341066") AnnotationAssertion(Annotation( "ChemIDplus") "PF-2341066") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "crizotinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "crizotinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "crizotinibum") AnnotationAssertion( "CHEBI:64310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crizotinib") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosaprepitant dimeglumine) AnnotationAssertion( "An organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting") AnnotationAssertion( "0") AnnotationAssertion( "C37H56F7N6O16P") AnnotationAssertion( "InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1") AnnotationAssertion( "VRQHBYGYXDWZDL-OOZCZQCLSA-N") AnnotationAssertion( "1004.83370") AnnotationAssertion( "1004.33786") AnnotationAssertion( "CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:265121-04-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:265121-04-8") AnnotationAssertion( "KEGG:D06597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16524680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19040346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20533894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20795794") AnnotationAssertion( "Patent:EP2303901") AnnotationAssertion( "Patent:US2011130366") AnnotationAssertion( "Patent:WO2010018595") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8608007") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid--1-deoxy-1-(methylamino)-D-glucitol (1/2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Fosaprepitant meglumine") AnnotationAssertion(Annotation( "ChemIDplus") "MK-0517") AnnotationAssertion(Annotation( "IUPAC") "bis[1-deoxy-1-(methylazaniumyl)-D-glucitol] (3-{[(2R,3S)-2-{(1R,)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate") AnnotationAssertion( "CHEBI:64311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosaprepitant dimeglumine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (memantine) AnnotationAssertion( "A primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels.") AnnotationAssertion( "0") AnnotationAssertion( "C12H21N") AnnotationAssertion( "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3") AnnotationAssertion( "BUGYDGFZZOZRHP-UHFFFAOYSA-N") AnnotationAssertion( "179.30180") AnnotationAssertion( "179.16740") AnnotationAssertion( "CC12CC3CC(C)(C1)CC(N)(C3)C2") AnnotationAssertion( "CHEBI:34832") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19982-08-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:19982-08-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:19982-08-2") AnnotationAssertion( "DrugBank:DB01043") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1679") AnnotationAssertion( "KEGG:C13736") AnnotationAssertion( "KEGG:D08174") AnnotationAssertion( "LINCS:LSM-5154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20104942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21953515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21955815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22134197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22297273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22300835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22327556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22329473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22392787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22414570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425751") AnnotationAssertion( "Patent:US2011282100") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2075983") AnnotationAssertion( "Wikipedia:Memantine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5-dimethyladamantan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Dimethyl-5-adamantanamine") AnnotationAssertion(Annotation( "ChemIDplus") "1-Amino-3,5-dimethyladamantane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,5-Dimethyl-1-adamantanamine") AnnotationAssertion(Annotation( "ChEBI") "3,5-Dimethyl-1-aminoadamantane") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "memantina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "memantine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "memantinum") AnnotationAssertion( "CHEBI:64312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "memantine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levamisole) AnnotationAssertion( "A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has S configuration. It is used (generally as the monohydrochloride salt) to treat parasitic worm infections in pigs, sheep and cattle and was formerly used in humans as an adjuvant to chemotherapy for the treatment of various cancers. It is also widely used as an adulterant to coccaine.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2S") AnnotationAssertion( "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1") AnnotationAssertion( "HLFSDGLLUJUHTE-SNVBAGLBSA-N") AnnotationAssertion( "204.29100") AnnotationAssertion( "204.07212") AnnotationAssertion( "C1CN2C[C@@H](N=C2S1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14769-73-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:14769-73-4") AnnotationAssertion( "DrugBank:DB00848") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1561") AnnotationAssertion( "HMDB:HMDB0014986") AnnotationAssertion( "KEGG:C07070") AnnotationAssertion( "KEGG:D08114") AnnotationAssertion( "LINCS:LSM-6655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10701095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12232676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12749943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15109274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1618599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17608969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:189006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2050823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22337783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23041983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23152411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23577329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23649929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23921349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24365689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24440755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:365327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:366135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:366137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:669135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6995092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6995094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7051554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:827785") AnnotationAssertion( "Patent:US3274209") AnnotationAssertion( "Patent:US3565907") AnnotationAssertion( "Patent:US3579530") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4233256") AnnotationAssertion( "VSDB:1798") AnnotationAssertion( "Wikipedia:Levamisole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") AnnotationAssertion(Annotation( "ChEBI") "(-)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-tetramisole") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-levamisole") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-tetramisole") AnnotationAssertion(Annotation( "ChEBI") "(S)-2,3,5,6-tetrahydro-6-phenylimidazo[2,1-b]thiazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ketrax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lepuron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Levomysol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Levovermax") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Totalon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Wormicid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levamisol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levamisole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levamisolum") AnnotationAssertion( "CHEBI:6432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levamisole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alverine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of alvarine.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H28N") AnnotationAssertion( "InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3/p+1") AnnotationAssertion( "ZPFXAOWNKLFJDN-UHFFFAOYSA-O") AnnotationAssertion( "282.44300") AnnotationAssertion( "282.22163") AnnotationAssertion( "CC[NH+](CCCc1ccccc1)CCCc1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alverine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosaprepitant) AnnotationAssertion( "A morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C23H22F7N4O6P") AnnotationAssertion( "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1") AnnotationAssertion( "BARDROPHSZEBKC-OITMNORJSA-N") AnnotationAssertion( "614.40660") AnnotationAssertion( "614.11652") AnnotationAssertion( "C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P(O)(O)=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:172673-20-0") AnnotationAssertion( "DrugBank:DB06717") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4470") AnnotationAssertion( "HMDB:HMDB0015662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19608812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20795794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21042544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21209230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21270665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21383291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21711119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21947834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22228030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22316362") AnnotationAssertion( "Patent:US2010029592") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8601672") AnnotationAssertion( "Wikipedia:Fosaprepitant_dimeglumine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "L-758,298") AnnotationAssertion(Annotation( "ChemIDplus") "L-758298") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosaprepitant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fosaprepitant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fosaprepitantum") AnnotationAssertion( "CHEBI:64321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosaprepitant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosaprepitant(2-)) AnnotationAssertion( "An organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant.") AnnotationAssertion( "-2") AnnotationAssertion( "C23H20F7N4O6P") AnnotationAssertion( "InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/p-2/t12-,19+,20-/m1/s1") AnnotationAssertion( "BARDROPHSZEBKC-OITMNORJSA-L") AnnotationAssertion( "612.39070") AnnotationAssertion( "612.10197") AnnotationAssertion( "C[C@@H](O[C@H]1OCCN(Cc2nn(c(=O)[nH]2)P([O-])([O-])=O)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fosaprepitant dianion") AnnotationAssertion( "CHEBI:64322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosaprepitant(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (memantinium(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H22N") AnnotationAssertion( "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1") AnnotationAssertion( "BUGYDGFZZOZRHP-UHFFFAOYSA-O") AnnotationAssertion( "180.30980") AnnotationAssertion( "180.17468") AnnotationAssertion( "CC12CC3CC(C)(C1)CC([NH3+])(C3)C2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5-dimethyladamantan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "memantine cation") AnnotationAssertion(Annotation( "ChEBI") "memantine(1+)") AnnotationAssertion(Annotation( "ChEBI") "memantinium cation") AnnotationAssertion( "CHEBI:64325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "memantinium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (K-ATP channel agonist) AnnotationAssertion( "A compound which acts as an agonist at the ATP-sensitive K+ channel.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K(+) channel agonist") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K(+) channel agonists") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K+ channel agonist") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K+ channel agonists") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K+ channel opener") AnnotationAssertion(Annotation( "ChEBI") "ATP-sensitive K+ channel openers") AnnotationAssertion(Annotation( "ChEBI") "K(ATP) channel agonist") AnnotationAssertion(Annotation( "ChEBI") "K(ATP) channel agonists") AnnotationAssertion(Annotation( "ChEBI") "K-ATP channel agonists") AnnotationAssertion( "CHEBI:64338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "K-ATP channel agonist") SubClassOf( ) # Class: (MALDI matrix material) AnnotationAssertion( "A compound used to form the matrix for MALDI (matrix-assisted laser desorption/ionization) mass spectrometry. MALDI matrix materials are crystalline compounds with a fairly low molecular weight, so as to allow facile vaporization, have strong absorption at UV or IR wavelengths (to rapidly and efficiently absorb laser irradiation), generally contain polar groups (enabling them to be used in aqueous solutions) and are frequently acidic (so assisting ionisation of the compound being studied, which is contained within the matrix material).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15373456") AnnotationAssertion( "Patent:EP2060919") AnnotationAssertion( "Wikipedia:Matrix-assisted_laser_desorption/ionization#Matrix") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "'matrix-assisted laser desorption/ionization' matrix material") AnnotationAssertion(Annotation( "ChEBI") "'matrix-assisted laser desorption/ionization' matrix materials") AnnotationAssertion(Annotation( "ChEBI") "MALDI matrix materials") AnnotationAssertion(Annotation( "ChEBI") "MALDI matrix solution") AnnotationAssertion(Annotation( "ChEBI") "MALDI matrix solutions") AnnotationAssertion( "CHEBI:64345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "MALDI matrix material") SubClassOf( ) # Class: (metolazone) AnnotationAssertion( "A quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics.") AnnotationAssertion( "0") AnnotationAssertion( "C16H16ClN3O3S") AnnotationAssertion( "InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)") AnnotationAssertion( "AQCHWTWZEMGIFD-UHFFFAOYSA-N") AnnotationAssertion( "365.83500") AnnotationAssertion( "365.06009") AnnotationAssertion( "CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(N)(=O)=O") AnnotationAssertion( "CHEBI:6903") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17560-51-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:17560-51-9") AnnotationAssertion( "DrugBank:DB00524") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1783") AnnotationAssertion( "KEGG:D00431") AnnotationAssertion( "LINCS:LSM-1680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12671341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15095363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1593359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16189620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16538931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16717105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16908225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1886511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1928234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1946137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2071258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21387350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21886902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8199745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8205244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8870895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9089428") AnnotationAssertion( "Patent:US2008139593") AnnotationAssertion( "Patent:US3360518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:965506") AnnotationAssertion( "Wikipedia:Metolazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone") AnnotationAssertion(Annotation( "ChemIDplus") "7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zaroxolyn") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metolazona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "metolazone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metolazonum") AnnotationAssertion( "CHEBI:64354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metolazone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (posaconazole) AnnotationAssertion( "An N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug.") AnnotationAssertion( "0") AnnotationAssertion( "C37H42F2N8O4") AnnotationAssertion( "InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1") AnnotationAssertion( "RAGOYPUPXAKGKH-XAKZXMRKSA-N") AnnotationAssertion( "700.77740") AnnotationAssertion( "700.32971") AnnotationAssertion( "CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:171228-49-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:171228-49-2") AnnotationAssertion( "DrugBank:DB01263") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3483") AnnotationAssertion( "KEGG:D02555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21762211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21967490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22058198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22176629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22215361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22215487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22286158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22303909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22324990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22380765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22427614") AnnotationAssertion( "Patent:US5661151") AnnotationAssertion( "Patent:WO9517407") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8379448") AnnotationAssertion( "Wikipedia:Posaconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol") AnnotationAssertion(Annotation( "UniProt") "posaconazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Noxafil") AnnotationAssertion(Annotation( "ChEBI") "SCH56592") AnnotationAssertion(Annotation( "ChemIDplus") "Sch 56592") AnnotationAssertion(Annotation( "ChEBI") "Schering 56592") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "posaconazole") AnnotationAssertion( "CHEBI:64355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "posaconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pregabalin) AnnotationAssertion( "A gamma-amino acid that is gamma-aminobutyric acid (GABA) carrying an isobutyl substitutent at the beta-position (the S-enantiomer). Binds with high affinity to the alpha2-delta site (an auxiliary subunit of voltage-gated calcium channels) in central nervous system tissues.") AnnotationAssertion( "0") AnnotationAssertion( "C8H17NO2") AnnotationAssertion( "InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1") AnnotationAssertion( "AYXYPKUFHZROOJ-ZETCQYMHSA-N") AnnotationAssertion( "159.22610") AnnotationAssertion( "159.12593") AnnotationAssertion( "CC(C)C[C@H](CN)CC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:148553-50-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:148553-50-8") AnnotationAssertion( "DrugBank:DB00230") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2255") AnnotationAssertion( "KEGG:D02716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22339078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22345870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22404404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22413436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22415534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22415535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22424859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22431439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22449111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22468635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22470326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22473300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22473872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22476240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22480279") AnnotationAssertion( "Patent:EP1178034") AnnotationAssertion( "Patent:EP2418194") AnnotationAssertion( "Patent:US2008311635") AnnotationAssertion( "Patent:US6359169") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8404778") AnnotationAssertion( "Wikipedia:Pregabalin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-(aminomethyl)-5-methylhexanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-3-Isobutyl GABA") AnnotationAssertion(Annotation( "ChemIDplus") "3-Isobutyl GABA") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lyrica") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pregabalin") AnnotationAssertion( "CHEBI:64356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pregabalin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rivastigmine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino function of rivastigmine.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H23N2O2") AnnotationAssertion( "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1") AnnotationAssertion( "XSVMFMHYUFZWBK-NSHDSACASA-O") AnnotationAssertion( "251.34460") AnnotationAssertion( "251.17540") AnnotationAssertion( "CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:25271873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1-(3-{[ethyl(methyl)carbamoyl]oxy}phenyl)-N,N-dimethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rivastigmine cation") AnnotationAssertion(Annotation( "ChEBI") "rivastigminium cation") AnnotationAssertion(Annotation( "ChEBI") "rivastigminium(1+)") AnnotationAssertion( "CHEBI:64363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rivastigmine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sumatriptan(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino function of sumatriptan.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H22N3O2S") AnnotationAssertion( "InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1") AnnotationAssertion( "KQKPFRSPSRPDEB-UHFFFAOYSA-O") AnnotationAssertion( "296.40800") AnnotationAssertion( "296.14272") AnnotationAssertion( "CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}ethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sumatriptan cation") AnnotationAssertion( "CHEBI:64364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sumatriptan(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aralkylamino compound) AnnotationAssertion( "An organic amino compound in which an aminoalkyl group is linked to an arene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aralkylamino compounds") AnnotationAssertion( "CHEBI:64365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aralkylamino compound") SubClassOf( ) # Class: (levetiracetam) AnnotationAssertion( "A pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14N2O2") AnnotationAssertion( "InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1") AnnotationAssertion( "HPHUVLMMVZITSG-LURJTMIESA-N") AnnotationAssertion( "170.20900") AnnotationAssertion( "170.10553") AnnotationAssertion( "CC[C@H](N1CCCC1=O)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:102767-28-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:102767-28-2") AnnotationAssertion( "DrugBank:DB01202") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1563") AnnotationAssertion( "KEGG:C07841") AnnotationAssertion( "KEGG:D00709") AnnotationAssertion( "LINCS:LSM-5603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22119754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8407472") AnnotationAssertion( "VSDB:2979") AnnotationAssertion( "Wikipedia:Levetiracetam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(2-oxopyrrolidin-1-yl)butanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levetiracetam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-alpha-ethyl-2-oxo-1-pyrrolidineacetamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Keppra") AnnotationAssertion(Annotation( "ChemIDplus") "UCB-L 059") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levetiracetam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levetiracetamum") AnnotationAssertion( "CHEBI:6437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levetiracetam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glutamate transporter activator) AnnotationAssertion( "A neurotransmitter transporter modulator that activates glutamate transporters.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino-acid transporter activator") AnnotationAssertion(Annotation( "ChEBI") "excitatory amino-acid transporter activators") AnnotationAssertion(Annotation( "ChEBI") "glutamate transporter activators") AnnotationAssertion( "CHEBI:64370") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamate transporter activator") SubClassOf( ) # Class: (neurotransmitter transporter modulator) AnnotationAssertion( "A membrane transport modulator that affects the transport of neurotransmitters.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "neurotransmitter transporter modulators") AnnotationAssertion( "CHEBI:64371") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neurotransmitter transporter modulator") SubClassOf( ) SubClassOf( ) # Class: (levobunolol) AnnotationAssertion( "A cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma.") AnnotationAssertion( "0") AnnotationAssertion( "C17H25NO3") AnnotationAssertion( "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1") AnnotationAssertion( "IXHBTMCLRNMKHZ-LBPRGKRZSA-N") AnnotationAssertion( "291.38534") AnnotationAssertion( "291.18344") AnnotationAssertion( "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6484587") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:47141-42-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:47141-42-4") AnnotationAssertion( "DrugBank:DB01210") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:431") AnnotationAssertion( "HMDB:HMDB0015341") AnnotationAssertion( "KEGG:C07914") AnnotationAssertion( "KEGG:D08115") AnnotationAssertion( "LINCS:LSM-6578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19626454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20960417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21368570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23390358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2873545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2881799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3019819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3050679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3058836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3062528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3067745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3513594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3881032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3912600") AnnotationAssertion( "Patent:US2011263638") AnnotationAssertion( "Patent:US2011275617") AnnotationAssertion( "Patent:WO2008002929") AnnotationAssertion( "Patent:WO2011140194") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6484587") AnnotationAssertion( "Wikipedia:Levobunolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydronaphthalen-1(2H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levobunolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(-)-Bunolol") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-1(2H)-naphthalenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levobunololum") AnnotationAssertion( "CHEBI:6438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levobunolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organosulfonate salt) AnnotationAssertion( "Any organic salt prepared using an organosulfonic acid as the acid component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfonate salts") AnnotationAssertion(Annotation( "ChEBI") "organosulphonate salt") AnnotationAssertion(Annotation( "ChEBI") "organosulphonate salts") AnnotationAssertion( "CHEBI:64382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfonate salt") SubClassOf( ) SubClassOf( ) # Class: (pentamidinium(2+)) AnnotationAssertion( "A carboxamidinium ion obtained by protonation of both amindino groups of pentamidine.") AnnotationAssertion( "+2") AnnotationAssertion( "C19H26N4O2") AnnotationAssertion( "InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2") AnnotationAssertion( "XDRYMKDFEDOLFX-UHFFFAOYSA-P") AnnotationAssertion( "342.43420") AnnotationAssertion( "342.20448") AnnotationAssertion( "NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[pentane-1,5-diylbis(oxy-4,1-phenylene)]bis(aminomethaniminium)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentamidine dication") AnnotationAssertion(Annotation( "ChEBI") "pentamidine(2+)") AnnotationAssertion(Annotation( "ChEBI") "pentamidinium cation") AnnotationAssertion(Annotation( "ChEBI") "pentamidinium dication") AnnotationAssertion( "CHEBI:64383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentamidinium(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levacetylmethadol) AnnotationAssertion( "0") AnnotationAssertion( "C23H31NO2") AnnotationAssertion( "InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1") AnnotationAssertion( "XBMIVRRWGCYBTQ-AVRDEDQJSA-N") AnnotationAssertion( "353.49778") AnnotationAssertion( "353.23548") AnnotationAssertion( "CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1477-40-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1477-40-3") AnnotationAssertion( "DrugBank:DB01227") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1571") AnnotationAssertion( "KEGG:C08012") AnnotationAssertion( "KEGG:D04716") AnnotationAssertion( "Wikipedia:Levomethadyl_Acetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "Levacetylmethadol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-alpha-Acetylmethadol") AnnotationAssertion(Annotation( "IUPAC") "(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate") AnnotationAssertion(Annotation( "ChemIDplus") "1-alpha-Acetylmethadol") AnnotationAssertion(Annotation( "ChemIDplus") "LAAM") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LAAM") AnnotationAssertion(Annotation( "ChemIDplus") "Levomethadyl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levomethadyl acetate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Orlaam") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "levacetilmetadol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "levacetylmethadol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "levacetylmethadolum") AnnotationAssertion( "CHEBI:6441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levacetylmethadol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.3.1.43 (arogenate dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of arogenate dehydrogenase (EC 1.3.1.43).") AnnotationAssertion( "Wikipedia:Arogenate_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.43 (arogenate dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.43 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.43 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD(+) oxidoreductase (decarboxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD+ oxidoreductase (decarboxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD+ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-arogenate:NAD+ oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TyrA(a) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TyrA(a) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arogenate dehydrogenase (EC 1.3.1.43) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arogenate dehydrogenase (EC 1.3.1.43) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arogenate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arogenate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclohexadienyl dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclohexadienyl dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:64416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.1.43 (arogenate dehydrogenase) inhibitor") SubClassOf( ) # Class: (levonorgestrel) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "WWYNJERNGUHSAO-XUDSTZEESA-N") AnnotationAssertion( "312.44582") AnnotationAssertion( "312.20893") AnnotationAssertion( "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(CC)[C@@]1([H])CC[C@@]2(O)C#C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6067808") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6533-00-2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:797-63-7") AnnotationAssertion( "DrugBank:DB00367") AnnotationAssertion( "KEGG:C08149") AnnotationAssertion( "KEGG:C08153") AnnotationAssertion( "KEGG:D00950") AnnotationAssertion( "KEGG:D00954") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030119") AnnotationAssertion( "PDBeChem:NOG") AnnotationAssertion( "Patent:BE623844") AnnotationAssertion( "Patent:US3959322") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levonorgestrel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-Ethynyl-18-methyl-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-Ethynyl-13-ethyl-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Ethynyl-18-homo-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "18-Methyl-17-alpha-ethynyl-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "18-Methylnorethisterone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Jadelle") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Levonelle") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Levonova") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Microlut") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Microluton") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Microval") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mirena") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "NorLevo") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Plan B") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Postinor") AnnotationAssertion(Annotation( "ChEBI") "d(-)-Norgestrel") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levonorgestrel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levonorgestrel") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levonorgestrelum") AnnotationAssertion( "CHEBI:6443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levonorgestrel") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphatidylcholine 36:2) AnnotationAssertion( "A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 contain 36 carbons in total and 2 double bonds.") AnnotationAssertion( "0") AnnotationAssertion( "C44H84NO8P") AnnotationAssertion( "786.11340") AnnotationAssertion( "785.59346") AnnotationAssertion( "[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19347970") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GPCho(36:2)") AnnotationAssertion(Annotation( "ChEBI") "PC 36:2") AnnotationAssertion(Annotation( "ChEBI") "PC(36:2)") AnnotationAssertion( "CHEBI:64433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylcholine 36:2") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Levorphanol) AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO") AnnotationAssertion( "InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1") AnnotationAssertion( "JAQUASYNZVUNQP-USXIJHARSA-N") AnnotationAssertion( "257.371") AnnotationAssertion( "257.17796") AnnotationAssertion( "CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-07-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1574") AnnotationAssertion( "HMDB:HMDB0014992") AnnotationAssertion( "KEGG:C08014") AnnotationAssertion( "KEGG:D08123") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levorphanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Methyl-3-hydroxymorphinan") AnnotationAssertion(Annotation( "DrugCentral") "aromarone") AnnotationAssertion(Annotation( "DrugCentral") "levo-dromoran") AnnotationAssertion(Annotation( "DrugCentral") "levorphan") AnnotationAssertion(Annotation( "DrugCentral") "levorphanol tartrate") AnnotationAssertion(Annotation( "DrugCentral") "racemorphan") AnnotationAssertion( "CHEBI:6444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Levorphanol") SubClassOf( ) # Class: (benzenesulfonic acid) AnnotationAssertion( "The simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O3S") AnnotationAssertion( "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)") AnnotationAssertion( "SRSXLGNVWSONIS-UHFFFAOYSA-N") AnnotationAssertion( "158.17500") AnnotationAssertion( "158.00377") AnnotationAssertion( "OS(=O)(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:742513") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:98-11-3") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:742513") AnnotationAssertion( "Wikipedia:Benzenesulfonic_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Benzene sulphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenemonosulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenesulphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Besylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Phenylsulfonic acid") AnnotationAssertion( "CHEBI:64455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenesulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzenesulfonate) AnnotationAssertion( "The simplest of the class of benzenesulfonates, in which the benzene nucleus carries no other substituents.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H5O3S") AnnotationAssertion( "InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1") AnnotationAssertion( "SRSXLGNVWSONIS-UHFFFAOYSA-M") AnnotationAssertion( "157.16700") AnnotationAssertion( "156.99649") AnnotationAssertion( "[O-]S(=O)(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3198-32-1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1638927") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenesulfonic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "benzenemonosulfonate") AnnotationAssertion(Annotation( "ChEBI") "besylate") AnnotationAssertion(Annotation( "ChEBI") "phenylsulfonate") AnnotationAssertion( "CHEBI:64457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenesulfonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (biaryl) AnnotationAssertion( "An organic aromatic compound whose structure contains two aromatic rings or ring systems, joined to each other by a single bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biaryls") AnnotationAssertion( "CHEBI:64459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "biaryl") SubClassOf( ) # Class: (phosphatidylcholine) AnnotationAssertion( "A glycerophosphocholine that is glycero-3-phosphocholine bearing two acyl substituents at positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18NO8PR2") AnnotationAssertion( "311.226") AnnotationAssertion( "311.07700") AnnotationAssertion( "C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2474544") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-bis(acyloxy)propyl 2-(trimethylammonio)ethyl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1,2-diacyl-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "ChEBI") "a phosphatidylcholine (0)") AnnotationAssertion( "CHEBI:64482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphatidylcholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxapenam) AnnotationAssertion( "A fused-ring beta-lactam system where the beta-lactam ring is fused to a 1,3-oxazolidine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C5H6NO2R") AnnotationAssertion( "112.107") AnnotationAssertion( "112.03985") AnnotationAssertion( "[*]C1[C@H]2OCCN2C1=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxapenams") AnnotationAssertion( "CHEBI:64509") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxapenam") SubClassOf( ) # Class: (thianthrene) AnnotationAssertion( "The organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin.") AnnotationAssertion( "0") AnnotationAssertion( "C12H8S2") AnnotationAssertion( "InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H") AnnotationAssertion( "GVIJJXMXTUZIOD-UHFFFAOYSA-N") AnnotationAssertion( "216.32200") AnnotationAssertion( "216.00674") AnnotationAssertion( "S1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-85-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:92-85-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15876074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16347697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1649441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3749607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5801386") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:83046") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9,10-Dithiaanthracene") AnnotationAssertion(Annotation( "ChEBI") "Thiaanthrene") AnnotationAssertion(Annotation( "ChEBI") "Thianthren") AnnotationAssertion(Annotation( "ChEBI") "dibenzo-1,4-dithiin") AnnotationAssertion(Annotation( "ChEBI") "diphenylene disulfide") AnnotationAssertion(Annotation( "ChEBI") "diphenylene disulphide") AnnotationAssertion( "CHEBI:64511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thianthrene") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (thianthrenes) AnnotationAssertion( "An organic heterotricyclic compound containing a thianthrene skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thianthrenes") SubClassOf( ) SubClassOf( ) # Class: (tryptophan zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2O2") AnnotationAssertion( "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)") AnnotationAssertion( "QIVBCDIJIAJPQS-UHFFFAOYSA-N") AnnotationAssertion( "204.22520") AnnotationAssertion( "204.08988") AnnotationAssertion( "[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumyl-3-(1H-indol-3-yl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammonio-3-(1H-indol-3-yl)propanoate") AnnotationAssertion( "CHEBI:64554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tryptophan zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methionine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2S") AnnotationAssertion( "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)") AnnotationAssertion( "FFEARJCKVFRZRR-UHFFFAOYSA-N") AnnotationAssertion( "149.21100") AnnotationAssertion( "149.05105") AnnotationAssertion( "CSCCC([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumyl-4-(methylsulfanyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammonio-4-(methylsulfanyl)butanoate") AnnotationAssertion(Annotation( "UniProt") "methionine") AnnotationAssertion( "CHEBI:64558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methionine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lidocaine) AnnotationAssertion( "The monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22N2O") AnnotationAssertion( "InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)") AnnotationAssertion( "NNJVILVZKWQKPM-UHFFFAOYSA-N") AnnotationAssertion( "234.33736") AnnotationAssertion( "234.17321") AnnotationAssertion( "CCN(CC)CC(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2215784") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137-58-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:137-58-6") AnnotationAssertion( "DrugBank:DB00281") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1579") AnnotationAssertion( "HMDB:HMDB0014426") AnnotationAssertion( "KEGG:C07073") AnnotationAssertion( "KEGG:D00358") AnnotationAssertion( "LINCS:LSM-3165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11106996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11120381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11692349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15056998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16668583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17214917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18940244") AnnotationAssertion( "Patent:GB706409") AnnotationAssertion( "Patent:GB758224") AnnotationAssertion( "Patent:US2441498") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2215784") AnnotationAssertion( "VSDB:1903") AnnotationAssertion( "Wikipedia:Lidocaine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lidocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-N(2),N(2)-diethylglycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Diethylamino)-2',6'-acetoxylidide") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lidoderm") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-diethylamino-2,6-dimethylacetanilide") AnnotationAssertion( "CHEBI:6456") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lidocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor) AnnotationAssertion( "An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of glycine hydroxymethyltransferase (EC 2.1.2.1).") AnnotationAssertion( "Wikipedia:Glycine_hydroxymethyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5,10-methylenetetrahydrofolate:glycine hydroxymethyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydroxymethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-serine hydroxymethyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-threonine aldolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-threonine aldolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "allothreonine aldolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "allothreonine aldolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycine hydroxymethyltransferase (EC 2.1.2.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycine hydroxymethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycine hydroxymethyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine aldolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine aldolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine hydroxymethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine hydroxymethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine hydroxymethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine hydroxymethyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine transhydroxymethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine transhydroxymethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "threonine aldolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "threonine aldolase inhibitors") AnnotationAssertion( "CHEBI:64570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor") SubClassOf( ) # Class: (NMDA receptor agonist) AnnotationAssertion( "An excitatory amino acid agonist which binds to NMDA receptors and triggers a response.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-methyl-D-aspartate receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "N-methyl-D-aspartate receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "NMDA receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "NMDAR agonist") AnnotationAssertion(Annotation( "ChEBI") "NMDAR agonists") AnnotationAssertion( "CHEBI:64571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NMDA receptor agonist") SubClassOf( ) # Class: (flour treatment agent) AnnotationAssertion( "A food additive which is added to flour or dough to improve baking quality and/or colour.") AnnotationAssertion( "Wikipedia:Flour_treatment_agent") AnnotationAssertion(Annotation( "ChEBI") "flour treatment agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dough improver") AnnotationAssertion(Annotation( "ChEBI") "dough improvers") AnnotationAssertion(Annotation( "ChEBI") "improving agent") AnnotationAssertion(Annotation( "ChEBI") "improving agents") AnnotationAssertion( "CHEBI:64577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flour treatment agent") SubClassOf( ) # Class: (uremic toxin) AnnotationAssertion( "A toxin that accumulates in patients with chronic kidney disease.") AnnotationAssertion( "Wikipedia:Uremic_toxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "uremic toxins") AnnotationAssertion( "CHEBI:64584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uremic toxin") SubClassOf( ) # Class: (glycine transporter 1 inhibitor) AnnotationAssertion( "Any glycine transporter inhibitor that interferes with the action of glycine 1 transporters.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17504107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18758757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20678516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21141920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21531289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177408") AnnotationAssertion( "Wikipedia:Glycine_transporter_1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GlyT1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GlyT1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycine transporter 1 inhibitors") AnnotationAssertion( "CHEBI:64588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine transporter 1 inhibitor") SubClassOf( ) # Class: (glycine receptor agonist) AnnotationAssertion( "An agonist that binds to and activates glycine receptors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycine receptor agonists") AnnotationAssertion( "CHEBI:64589") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine receptor agonist") SubClassOf( ) # Class: (C21-steroid hormone) AnnotationAssertion( "A steroid compound with a structure based on a 21-carbon (pregnane) skeleton that acts as a hormone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C21-steroid hormones") AnnotationAssertion( "CHEBI:64600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C21-steroid hormone") SubClassOf( ) SubClassOf( ) # Class: (quercetin O-glucoside) AnnotationAssertion( "A quercetin O-glycoside that is an O-glucosylated derivative of quercetin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quercetin O-glucosides") AnnotationAssertion( "CHEBI:64621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quercetin O-glucoside") SubClassOf( ) # Class: (divalent inorganic cation) AnnotationAssertion( "An inorganic cation with a valency of two.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64641") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "divalent inorganic cation") SubClassOf( ) # Class: (EC 1.8.1.9 (thioredoxin reductase) inhibitor) AnnotationAssertion( "An EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of thioredoxin reductase (EC 1.8.1.9).") AnnotationAssertion( "Wikipedia:Thioredoxin_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.9 (thioredoxin reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADP-thioredoxin reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADP-thioredoxin reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-thioredoxin reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-thioredoxin reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH2:oxidized thioredoxin oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH2:oxidized thioredoxin oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TrxR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TrxR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase (EC 1.8.1.9) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase (EC 1.8.1.9) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase (NADPH) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase (NADPH) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin-disulfide reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin-disulfide reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin:NADP+ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thioredoxin:NADP+ oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:64670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.8.1.9 (thioredoxin reductase) inhibitor") SubClassOf( ) # Class: (daunorubicin(1+)) AnnotationAssertion( "An anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H30NO10") AnnotationAssertion( "InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1") AnnotationAssertion( "STQGQHZAVUOBTE-VGBVRHCVSA-O") AnnotationAssertion( "528.52780") AnnotationAssertion( "528.18642") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammmonio-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion(Annotation( "UniProt") "daunorubicin") AnnotationAssertion(Annotation( "ChEBI") "daunorubicin (+1)") AnnotationAssertion(Annotation( "ChEBI") "daunorubicin cation") AnnotationAssertion( "CHEBI:64677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "daunorubicin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anthracycline cation) AnnotationAssertion( "An organic cation obtained by protonation of any anthracycline.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anthracycline cations") AnnotationAssertion( "CHEBI:64678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anthracycline cation") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metronidazole(1+)) AnnotationAssertion( "An organic cation resulting from the addition of a proton to metronidazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H10N3O3") AnnotationAssertion( "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1") AnnotationAssertion( "VAOCPAMSLUNLGC-UHFFFAOYSA-O") AnnotationAssertion( "172.16190") AnnotationAssertion( "172.07167") AnnotationAssertion( "[H+].Cc1ncc(n1CCO)[N+]([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metronidazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-aminohippurate) AnnotationAssertion( "A hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H9N2O3") AnnotationAssertion( "InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1") AnnotationAssertion( "HSMNQINEKMPTIC-UHFFFAOYSA-M") AnnotationAssertion( "193.17940") AnnotationAssertion( "193.06187") AnnotationAssertion( "Nc1ccc(cc1)C(=O)NCC([O-])=O") AnnotationAssertion( "HMDB:HMDB0001867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21690200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21697612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21749320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22108572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552935") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5953141") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(4-aminobenzoyl)amino]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-aminohippurate") AnnotationAssertion(Annotation( "UniProt") "4-aminohippurate") AnnotationAssertion(Annotation( "ChEBI") "4-aminohippurate(1-)") AnnotationAssertion(Annotation( "HMDB") "Aminohippurate") AnnotationAssertion(Annotation( "HMDB") "N-(p-Aminobenzoyl)aminoacetate") AnnotationAssertion(Annotation( "HMDB") "para-Aminohippurate") AnnotationAssertion( "CHEBI:64703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-aminohippurate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (one-carbon compound) AnnotationAssertion( "An organic molecular entity containing a single carbon atom (C1).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "one-carbon compounds") AnnotationAssertion( "CHEBI:64708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "one-carbon compound") SubClassOf( ) # Class: (organic acid) AnnotationAssertion( "Any organic molecular entity that is acidic and contains carbon in covalent linkage.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic acids") AnnotationAssertion( "CHEBI:64709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic acid") SubClassOf( ) # Class: (trivalent inorganic cation) AnnotationAssertion( "An atom or small molecule with a positive charge that does not contain carbon in covalent linkage, with a valency of three.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trivalent inorganic cation") SubClassOf( ) # Class: (lincomycin) AnnotationAssertion( "A carbohydrate-containing antibiotic produced by the actinomyces Streptomyces lincolnensis.") AnnotationAssertion( "0") AnnotationAssertion( "C18H34N2O6S") AnnotationAssertion( "InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1") AnnotationAssertion( "OJMMVQQUTAEWLP-KIDUDLJLSA-N") AnnotationAssertion( "406.53700") AnnotationAssertion( "406.21376") AnnotationAssertion( "CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154-21-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:154-21-2") AnnotationAssertion( "DrugBank:DB01627") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1582") AnnotationAssertion( "HMDB:HMDB0015564") AnnotationAssertion( "KEGG:C06812") AnnotationAssertion( "KEGG:C14002") AnnotationAssertion( "KEGG:D00223") AnnotationAssertion( "KEGG:D02346") AnnotationAssertion( "LINCS:LSM-5602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324587") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:707677") AnnotationAssertion( "Wikipedia:Lincomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lincomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 6,8-dideoxy-6-({[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]carbonyl}amino)-1-thio-D-erythro-alpha-D-galacto-octopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Cillimycin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyl 6,8-dideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-D-erythro-alpha-D-galacto-octopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lincomicina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lincomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lincomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lincomycinum") AnnotationAssertion( "CHEBI:6472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lincomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium citrate (anhydrous)) AnnotationAssertion( "The anhydrous form of the tripotassium salt of citric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5K3O7") AnnotationAssertion( "InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3") AnnotationAssertion( "QEEAPRPFLLJWCF-UHFFFAOYSA-K") AnnotationAssertion( "306.39460") AnnotationAssertion( "305.89465") AnnotationAssertion( "[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:866-84-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3774367") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tripotassium 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anhydrous potassium citrate") AnnotationAssertion(Annotation( "ChEBI") "anhydrous tripotassium citrate") AnnotationAssertion(Annotation( "ChEBI") "citric acid tripotassium salt (anh.)") AnnotationAssertion(Annotation( "ChEBI") "citric acid tripotassium salt (anhydrous)") AnnotationAssertion(Annotation( "SUBMITTER") "potassium citrate") AnnotationAssertion(Annotation( "ChEBI") "potassium citrate (anh.)") AnnotationAssertion(Annotation( "ChemIDplus") "potassium citrate anhydrous") AnnotationAssertion(Annotation( "SUBMITTER") "tripotassium cirtate") AnnotationAssertion(Annotation( "ChEBI") "tripotassium citrate (anh.)") AnnotationAssertion(Annotation( "ChEBI") "tripotassium citrate (anhydrous)") AnnotationAssertion( "CHEBI:64733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium citrate (anhydrous)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lithium citrate (anhydrous)) AnnotationAssertion( "A lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression.") AnnotationAssertion( "0") AnnotationAssertion( "C6H5Li3O7") AnnotationAssertion( "InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3") AnnotationAssertion( "WJSIUCDMWSDDCE-UHFFFAOYSA-K") AnnotationAssertion( "209.92300") AnnotationAssertion( "210.05154") AnnotationAssertion( "[Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:919-16-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6674631") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trilithium 2-hydroxypropane-1,2,3-tricarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anh. lithium citrate") AnnotationAssertion(Annotation( "ChEBI") "anhydrous lithium citrate") AnnotationAssertion(Annotation( "ChemIDplus") "citric acid, trilithium salt") AnnotationAssertion(Annotation( "ChemIDplus") "lithium citrate") AnnotationAssertion(Annotation( "ChEBI") "lithium citrate (anh.)") AnnotationAssertion(Annotation( "ChemIDplus") "trilithium citrate") AnnotationAssertion( "CHEBI:64735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium citrate (anhydrous)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magnesium nitrate) AnnotationAssertion( "The inorganic nitrate salt of magnesium.") AnnotationAssertion( "0") AnnotationAssertion( "MgN2O6") AnnotationAssertion( "InChI=1S/Mg.2NO3/c;2*2-1(3)4/q+2;2*-1") AnnotationAssertion( "YIXJRHPUWRPCBB-UHFFFAOYSA-N") AnnotationAssertion( "148.31480") AnnotationAssertion( "147.96068") AnnotationAssertion( "[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10377-60-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18930247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20638887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21581827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22295801") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16055468") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium dinitrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64736") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium nitrate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium citrate monohydrate) AnnotationAssertion( "A hydrate that is the monohydrate form of potassium citrate.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7K3O8") AnnotationAssertion( "InChI=1S/C6H8O7.3K.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3") AnnotationAssertion( "PJAHUDTUZRZBKM-UHFFFAOYSA-K") AnnotationAssertion( "324.40990") AnnotationAssertion( "323.90521") AnnotationAssertion( "O.[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6100-05-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:6100-05-6") AnnotationAssertion( "KEGG:D05578") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3924344") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tripotassium 2-hydroxypropane-1,2,3-tricarboxylate--water (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Urocit-K") AnnotationAssertion(Annotation( "ChemIDplus") "potassium citrate") AnnotationAssertion(Annotation( "ChEBI") "potassium citrate.H2O") AnnotationAssertion(Annotation( "ChEBI") "tripotassium citrate monohydrate") AnnotationAssertion( "CHEBI:64746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium citrate monohydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EDTA(2-)) AnnotationAssertion( "A tetracarboxylic acid anion formed by deprotonation of two of the four carboxy groups in ethylenediaminetetraacetic acid (EDTA).") AnnotationAssertion( "-2") AnnotationAssertion( "C10H14N2O8") AnnotationAssertion( "InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2") AnnotationAssertion( "KCXVZYZYPLLWCC-UHFFFAOYSA-L") AnnotationAssertion( "290.22680") AnnotationAssertion( "290.07611") AnnotationAssertion( "[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O") AnnotationAssertion( "MetaCyc:EDTA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2',2'',2'''-(ethane-1,2-diyldiazaniumyl)tetraacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2,2',2'',2'''-(ethane-1,2-diyldiammonio)tetraacetate") AnnotationAssertion(Annotation( "UniProt") "EDTA") AnnotationAssertion( "CHEBI:64755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EDTA(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cationic group) AnnotationAssertion( "A group that carries an overall positive charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cationic groups") AnnotationAssertion( "CHEBI:64766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cationic group") SubClassOf( ) # Class: (anionic group) AnnotationAssertion( "A group that carries an overall negative charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anionic groups") AnnotationAssertion( "CHEBI:64767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anionic group") SubClassOf( ) # Class: (organic cationic group) AnnotationAssertion( "A cationic group that contains carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic cationic groups") AnnotationAssertion( "CHEBI:64769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic cationic group") SubClassOf( ) # Class: (organic anionic group) AnnotationAssertion( "An anionic group that contains carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic anionic groups") AnnotationAssertion( "CHEBI:64775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic anionic group") SubClassOf( ) # Class: (doxorubicin(1+)) AnnotationAssertion( "An anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H30NO11") AnnotationAssertion( "InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1") AnnotationAssertion( "AOJJSUZBOXZQNB-TZSSRYMLSA-O") AnnotationAssertion( "544.52720") AnnotationAssertion( "544.18134") AnnotationAssertion( "COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5898339") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-azaniumyl-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "doxorubicin") AnnotationAssertion(Annotation( "ChEBI") "doxorubicin cation") AnnotationAssertion( "CHEBI:64816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxorubicin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cosmetic) AnnotationAssertion( "The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it.") AnnotationAssertion( "Wikipedia:Cosmetics") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cosmetic component") AnnotationAssertion(Annotation( "ChEBI") "cosmetics") AnnotationAssertion( "CHEBI:64857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cosmetic") SubClassOf( ) # Class: (anionic amino-acid residue) AnnotationAssertion( "An amino-acid residue carrying an overall negative charge.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:64898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anionic amino-acid residue") SubClassOf( ) # Class: (poison) AnnotationAssertion( "Any substance that causes disturbance to organisms by chemical reaction or other activity on the molecular scale, when a sufficient quantity is absorbed by the organism.") AnnotationAssertion( "Wikipedia:Poison") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "poisonous agent") AnnotationAssertion(Annotation( "ChEBI") "poisonous agents") AnnotationAssertion(Annotation( "ChEBI") "poisonous substance") AnnotationAssertion(Annotation( "ChEBI") "poisonous substances") AnnotationAssertion(Annotation( "ChEBI") "poisons") AnnotationAssertion(Annotation( "ChEBI") "toxic agent") AnnotationAssertion(Annotation( "ChEBI") "toxic agents") AnnotationAssertion(Annotation( "ChEBI") "toxic substance") AnnotationAssertion(Annotation( "ChEBI") "toxic substances") AnnotationAssertion( "CHEBI:64909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "poison") SubClassOf( ) # Class: (antimitotic) AnnotationAssertion( "Any compound that inhibits cell division (mitosis).") AnnotationAssertion( "Wikipedia:Mitotic_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimitotics") AnnotationAssertion(Annotation( "ChEBI") "mitosis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitosis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitotic inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitotic inhibitors") AnnotationAssertion( "CHEBI:64911") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimitotic") SubClassOf( ) # Class: (antimycobacterial drug) AnnotationAssertion( "A drug used to treat or prevent infections caused by Mycobacteria, a genus of actinobacteria. Aerobic and nonmotile, members of the genus include the pathogens responsible for causing tuberculosis and leprosy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimycobacterial agent") AnnotationAssertion(Annotation( "ChEBI") "antimycobacterial agents") AnnotationAssertion(Annotation( "ChEBI") "antimycobacterial drugs") AnnotationAssertion(Annotation( "ChEBI") "antimycobacterials") AnnotationAssertion(Annotation( "ChEBI") "antimycobacterium") AnnotationAssertion( "CHEBI:64912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimycobacterial drug") SubClassOf( ) # Class: (antiplasmodial drug) AnnotationAssertion( "An antiparasitic drug which is effective against Apicomplexan parasites in the genus Plasmodium. The genus contains over 200 species and includes those responsible for malaria.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodial agent") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodial agents") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodial drugs") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodium agent") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodium agents") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodium drug") AnnotationAssertion(Annotation( "ChEBI") "antiplasmodium drugs") AnnotationAssertion( "CHEBI:64915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antiplasmodial drug") SubClassOf( ) SubClassOf( ) # Class: (hepatitis C protease inhibitor) AnnotationAssertion( "An inhibitor of hepatitis C protease, an enzyme required for production of proteins needed for viral assembly.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hepatitis C protease inhibitors") AnnotationAssertion( "CHEBI:64924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hepatitis C protease inhibitor") SubClassOf( ) # Class: (melanin synthesis inhibitor) AnnotationAssertion( "A depigmentation agent which inhibits the synthesis of melanin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "melanin biosynthesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "melanin biosynthesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "melanin synthesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "melanogenesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "melanogenesis inhibitors") AnnotationAssertion( "CHEBI:64933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melanin synthesis inhibitor") SubClassOf( ) # Class: (anti-HIV agent) AnnotationAssertion( "An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-AIDS agent") AnnotationAssertion(Annotation( "ChEBI") "anti-AIDS agents") AnnotationAssertion(Annotation( "ChEBI") "anti-HIV agents") AnnotationAssertion( "CHEBI:64946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-HIV agent") SubClassOf( ) # Class: (anti-HIV-1 agent) AnnotationAssertion( "An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-HIV-1 agents") AnnotationAssertion(Annotation( "ChEBI") "anti-HTLV-III agent") AnnotationAssertion(Annotation( "ChEBI") "anti-HTLV-III agents") AnnotationAssertion(Annotation( "ChEBI") "anti-LAV agent") AnnotationAssertion(Annotation( "ChEBI") "anti-LAV agents") AnnotationAssertion( "CHEBI:64947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-HIV-1 agent") SubClassOf( ) # Class: (anti-HBV agent) AnnotationAssertion( "An antiviral agent that destroys or inhibits the replication of the hepatitis B virus.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20712567") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-HBV agents") AnnotationAssertion(Annotation( "ChEBI") "anti-hepatitis B virus agent") AnnotationAssertion(Annotation( "ChEBI") "anti-hepatitis B virus agents") AnnotationAssertion( "CHEBI:64951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-HBV agent") SubClassOf( ) # Class: (EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor) AnnotationAssertion( "A lipoxygenase inhibitor that interferes with the action of arachidonate 5-lipoxygenase (EC 1.13.11.34).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-LOX inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5-LOX inhibitors") AnnotationAssertion(Annotation( "ChEBI") "5-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "5delta-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5delta-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-5-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-5-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.34 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.34 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LTA synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LTA synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 5-lipoxygenase (EC 1.13.11.34) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 5-lipoxygenase (EC 1.13.11.34) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 5-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 5-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonic 5-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonic 5-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonic acid 5-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonic acid 5-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "delta(5)-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "delta(5)-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leukotriene A4 synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leukotriene A4 synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leukotriene-A4 synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leukotriene-A4 synthase inhibitors") AnnotationAssertion( "CHEBI:64964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor) AnnotationAssertion( "A lipoxygenase inhibitor that interferes with the action of arachidonate 15-lipoxygenase (EC 1.13.11.33).") AnnotationAssertion( "Wikipedia:ALOX15") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "15-LOX inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-LOX inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.33 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.33 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 15-lipoxygenase (EC 1.13.11.33) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 15-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonate 15-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonate:oxygen 15-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonate:oxygen 15-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "linoleic acid omega(6)-lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "linoleic acid omega(6)-lipoxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "omega(6) lipoxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "omega(6) lipoxygenase inhibitors") AnnotationAssertion( "CHEBI:64996") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 3.1.1.3 (triacylglycerol lipase) inhibitor) AnnotationAssertion( "Any EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that inhibits the action of triacylglycerol lipase (EC 3.1.1.3).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.3 (triacylglycerol lipase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GEH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GEH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PPL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PPL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tween hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tween hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tweenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tweenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tweenesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tweenesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "butyrinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "butyrinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cacordase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cacordase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "capalase L inhibitor") AnnotationAssertion(Annotation( "ChEBI") "capalase L inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycerol ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycerol ester hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycerol-ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycerol-ester hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "heparin releasable hepatic lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "heparin releasable hepatic lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hepatic lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hepatic lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hepatic monoacylglycerol acyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hepatic monoacylglycerol acyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lipazin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lipazin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "liver lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "liver lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pancreatic lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pancreatic lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pancreatic triacylglycerol lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pancreatic triacylglycerol lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "post-heparin plasma protamine-resistant lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "post-heparin plasma protamine-resistant lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "salt-resistant post-heparin lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "salt-resistant post-heparin lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steapsin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steapsin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triacetinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triacetinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol ester hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol lipase (EC 3.1.1.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol lipase (EC 3.1.1.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triacylglycerol lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tributyrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tributyrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tributyrin esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tributyrin esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tributyrinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tributyrinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triglyceridase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triglyceridase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triglyceride hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triglyceride hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triglyceride lipase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triglyceride lipase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triolein hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triolein hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tween-hydrolysing esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tween-hydrolyzing esterase inhibitors") AnnotationAssertion( "CHEBI:65001") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.3 (triacylglycerol lipase) inhibitor") SubClassOf( ) # Class: (anti-asthmatic agent) AnnotationAssertion( "Any compound that has anti-asthmatic effects.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-asthmatic agents") AnnotationAssertion(Annotation( "ChEBI") "antiasthmatic agent") AnnotationAssertion(Annotation( "ChEBI") "antiasthmatic agents") AnnotationAssertion( "CHEBI:65023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-asthmatic agent") SubClassOf( ) # Class: (lithium carbonate) AnnotationAssertion( "0") AnnotationAssertion( "CLi2O3") AnnotationAssertion( "CO3.2Li") AnnotationAssertion( "InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2") AnnotationAssertion( "XGZVUEUWXADBQD-UHFFFAOYSA-L") AnnotationAssertion( "73.89090") AnnotationAssertion( "74.01675") AnnotationAssertion( "[Li+].[Li+].[O-]C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3999191") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:554-13-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:554-13-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:554-13-2") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1123452") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:23965") AnnotationAssertion( "KEGG:C07964") AnnotationAssertion( "KEGG:D00801") AnnotationAssertion( "Wikipedia:Lithium_Carbonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lithium carbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dilithium trioxidocarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lithium carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Li2CO3") AnnotationAssertion(Annotation( "ChemIDplus") "carbonic acid, dilithium salt") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dilithium carbonate") AnnotationAssertion( "CHEBI:6504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lithium carbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 4.1.1.19 (arginine decarboxylase) inhibitor) AnnotationAssertion( "An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of arginine decarboxylase (EC 4.1.1.19).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ADC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ADC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.19 (arginine decarboxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-arginine carboxy-lyase (agmatine-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-arginine carboxy-lyase (agmatine-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-arginine carboxy-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-arginine carboxy-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SpeA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SpeA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arginine decarboxylase (EC 4.1.1.19) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arginine decarboxylase (EC 4.1.1.19) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arginine decarboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arginine decarboxylase inhibitors") AnnotationAssertion( "CHEBI:65053") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.1.1.19 (arginine decarboxylase) inhibitor") SubClassOf( ) # Class: (neamine(4+)) AnnotationAssertion( "An organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3.") AnnotationAssertion( "+4") AnnotationAssertion( "C12H30N4O6") AnnotationAssertion( "InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1") AnnotationAssertion( "SYJXFKPQNSDJLI-HKEUSBCWSA-R") AnnotationAssertion( "326.38980") AnnotationAssertion( "326.21434") AnnotationAssertion( "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17206729") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diazaniumyl-2,3-dihydroxycyclohexyl 2,6-diazaniumyl-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "neamine") AnnotationAssertion(Annotation( "ChEBI") "neaminium tetracation") AnnotationAssertion(Annotation( "ChEBI") "neaminium(4+)") AnnotationAssertion( "CHEBI:65076") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neamine(4+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neomycin C(6+)) AnnotationAssertion( "An organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3.") AnnotationAssertion( "+6") AnnotationAssertion( "C23H52N6O13") AnnotationAssertion( "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1") AnnotationAssertion( "PGBHMTALBVVCIT-VZXHOKRSSA-T") AnnotationAssertion( "620.692") AnnotationAssertion( "620.35594") AnnotationAssertion( "[C@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:17206729") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diammmonio-2-{[3-O-(2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diammmonio-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "neomycin C") AnnotationAssertion( "CHEBI:65077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neomycin C(6+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iloperidone) AnnotationAssertion( "A member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia.") AnnotationAssertion( "0") AnnotationAssertion( "C24H27FN2O4") AnnotationAssertion( "InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3") AnnotationAssertion( "XMXHEBAFVSFQEX-UHFFFAOYSA-N") AnnotationAssertion( "426.48060") AnnotationAssertion( "426.19549") AnnotationAssertion( "COc1cc(ccc1OCCCN1CCC(CC1)c1noc2cc(F)ccc12)C(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133454-47-4") AnnotationAssertion(Annotation( "SUBMITTER") "CAS:133454-47-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3294") AnnotationAssertion(Annotation( "SUBMITTER") "KEGG:D02666") AnnotationAssertion( "LINCS:LSM-5598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21289324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21474903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21600386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22161738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22217439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22453868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22465688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22617084") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7233425") AnnotationAssertion( "Wikipedia:Iloperidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-{3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy}-3-methoxyphenyl)ethanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-[4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1- piperidinyl]propoxy]-3-methoxyphenyl]ethanone") AnnotationAssertion(Annotation( "ChemIDplus") "4'-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidino)propoxy)-3'-methoxyacetophenone") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Fanapt") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Fanapta") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Zomaril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "iloperidona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "iloperidone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "iloperidonum") AnnotationAssertion( "CHEBI:65173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iloperidone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (first generation antipsychotic) AnnotationAssertion( "Antipsychotic drugs which can have different modes of action but which tend to be more likely than second generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements; such body movements can become permanent even after treatment has ceased.") AnnotationAssertion( "Wikipedia:Typical_antipsychotic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "first generation antipsychotic agent") AnnotationAssertion(Annotation( "ChEBI") "first generation antipsychotic agents") AnnotationAssertion(Annotation( "ChEBI") "first generation antipsychotic drug") AnnotationAssertion(Annotation( "ChEBI") "first generation antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "first generation antipsychotics") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotic") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotic agent") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotic agents") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotic drug") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "typical antipsychotics") AnnotationAssertion( "CHEBI:65190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "first generation antipsychotic") SubClassOf( ) # Class: (second generation antipsychotic) AnnotationAssertion( "Antipsychotic drugs which can have different modes of action but which tend to be less likely than first generation antipsychotics to cause extrapyramidal motor control disabilities such as body rigidity or Parkinson's disease-type movements.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotic") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotic agent") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotic agents") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotic drug") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "atypical antipsychotics") AnnotationAssertion(Annotation( "ChEBI") "second generation antipsychotic agent") AnnotationAssertion(Annotation( "ChEBI") "second generation antipsychotic agents") AnnotationAssertion(Annotation( "ChEBI") "second generation antipsychotic drug") AnnotationAssertion(Annotation( "ChEBI") "second generation antipsychotic drugs") AnnotationAssertion(Annotation( "ChEBI") "second generation antipsychotics") AnnotationAssertion( "CHEBI:65191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "second generation antipsychotic") SubClassOf( ) # Class: (lomustine) AnnotationAssertion( "An N-nitrosourea that is urea in which one of the nitrogens is substituted by a 2-chloroethyl group and by a nitroso group, while the other nitrogen is substituted by a cyclohexyl group. An alkylating antineoplastic agent, it is used in the treatment of brain tumours, lung cancer, malignant melanoma and other solid tumours.") AnnotationAssertion( "0") AnnotationAssertion( "C9H16ClN3O2") AnnotationAssertion( "InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)") AnnotationAssertion( "GQYIWUVLTXOXAJ-UHFFFAOYSA-N") AnnotationAssertion( "233.69500") AnnotationAssertion( "233.09310") AnnotationAssertion( "ClCCN(N=O)C(=O)NC1CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13010-47-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13010-47-4") AnnotationAssertion( "DrugBank:DB01206") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1596") AnnotationAssertion( "HMDB:HMDB0015337") AnnotationAssertion( "KEGG:C07079") AnnotationAssertion( "KEGG:D00363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12153595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19901016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20719460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22577051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24293673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24368412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24516018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6762924") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2125058") AnnotationAssertion( "Wikipedia:Lomustine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-chloroethyl)-3-cyclohexylnitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Belustine") AnnotationAssertion(Annotation( "ChemIDplus") "CCNU") AnnotationAssertion(Annotation( "ChemIDplus") "CINU") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cecenu") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "CeeNU") AnnotationAssertion(Annotation( "ChEBI") "N-(2-chloroethyl)-N'-cyclohexyl-N-nitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-chloroethyl)-N'-cyclohexyl-N-nitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") "chloroethylcyclohexylnitrosourea") AnnotationAssertion(Annotation( "ChemIDplus") "cyclohexyl chloroethyl nitrosourea") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomustina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lomustine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomustine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomustinum") AnnotationAssertion( "CHEBI:6520") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lomustine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vascular endothelial growth factor receptor antagonist) AnnotationAssertion( "An antagonist at the vascular endothelial growth factor receptor.") AnnotationAssertion( "Wikipedia:VEGF_receptors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "VEGF receptor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "VEGF receptor inhibitors") AnnotationAssertion(Annotation( "ChEBI") "VEGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "VEGFR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "vascular endothelial growth factor receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "vascular endothelial growth factor receptor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "vascular endothelial growth factor receptor inhibitors") AnnotationAssertion( "CHEBI:65207") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vascular endothelial growth factor receptor antagonist") SubClassOf( ) # Class: (polysaccharide derivative) AnnotationAssertion( "A carbohydrate derivative that is any derivative of a polysaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polysaccharide derivatives") AnnotationAssertion( "CHEBI:65212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polysaccharide derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.21.5 (thrombin) inhibitor) AnnotationAssertion( "An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of thrombin (EC 3.4.21.5).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E thrombin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "E thrombin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.5 (thrombin) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "activated blood-coagulation factor II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "activated blood-coagulation factor II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-thrombin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-thrombin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "blood-coagulation factor IIa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "blood-coagulation factor IIa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "factor IIa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "factor IIa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fibrinogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fibrinogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-thrombin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-thrombin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombin (EC 3.4.21.5) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombin (EC 3.4.21.5) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombin-C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombin-C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombofort inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombofort inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tropostasin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tropostasin inhibitors") AnnotationAssertion( "CHEBI:65232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.21.5 (thrombin) inhibitor") SubClassOf( ) # Class: (sodium chlorate) AnnotationAssertion( "An inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches.") AnnotationAssertion( "0") AnnotationAssertion( "ClNaO3") AnnotationAssertion( "InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1") AnnotationAssertion( "YZHUMGUJCQRKBT-UHFFFAOYSA-M") AnnotationAssertion( "106.44100") AnnotationAssertion( "105.94337") AnnotationAssertion( "[Na+].[O-]Cl(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7775-09-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7775-09-9") AnnotationAssertion( "KEGG:C18765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22205670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366135") AnnotationAssertion( "PPDB:1126") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11332523") AnnotationAssertion( "Wikipedia:Sodium_chlorate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium chlorate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorate de sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorate salt of sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Chloric acid, sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorsaure") AnnotationAssertion( "CHEBI:65242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium chlorate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food preservative) AnnotationAssertion( "Substances which are added to food in order to prevent decomposition caused by microbial growth or by undesirable chemical changes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food preservatives") AnnotationAssertion( "CHEBI:65255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food preservative") SubClassOf( ) # Class: (antimicrobial food preservative) AnnotationAssertion( "A food preservative which prevents decomposition of food by preventing the growth of fungi or bacteria. In European countries, E-numbers for permitted food preservatives are from E200 to E299, divided into sorbates (E200-209), benzoates (E210-219), sulfites (E220-229), phenols and formates (E230-239), nitrates (E240-259), acetates (E260-269), lactates (E270-279), propionates (E280-289) and others (E290-299).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial food preservatives") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial preservative") AnnotationAssertion(Annotation( "ChEBI") "antimicrobial preservatives") AnnotationAssertion( "CHEBI:65256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antimicrobial food preservative") SubClassOf( ) SubClassOf( ) # Class: (GABA antagonist) AnnotationAssertion( "A compound that inhibits the action of gamma-aminobutyric acid.") AnnotationAssertion( "Wikipedia:GABA_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABA antagonists") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid receptor antagonists") AnnotationAssertion( "CHEBI:65259") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA antagonist") SubClassOf( ) SubClassOf( ) # Class: (antacid) AnnotationAssertion( "Any substance which is used to neutralise stomach acidity.") AnnotationAssertion( "Wikipedia:Antacid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antacids") AnnotationAssertion( "CHEBI:65265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antacid") SubClassOf( ) SubClassOf( ) # Class: (primary ammonium ion) AnnotationAssertion( "An ammonium ion derivative resulting from the protonation of the nitrogen atom of a primary amino compound. Major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "H3NR") AnnotationAssertion( "17.031") AnnotationAssertion( "17.02655") AnnotationAssertion( "[NH3+][*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a primary amine") AnnotationAssertion(Annotation( "ChEBI") "substituted ammonium") AnnotationAssertion( "CHEBI:65296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primary ammonium ion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (corticotropin-releasing hormone) AnnotationAssertion( "A family of peptide hormones derived from a 191-membered prehormone, secreted by the paraventricular nucleus (PVN) of the hypothalamus in response to stress. The first full sequence was discovered in sheep, those in rats and humans differ from the ovine sequence by 7 amino acids.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6267699") AnnotationAssertion( "Wikipedia:Corticotropin-releasing_hormone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CRH") AnnotationAssertion(Annotation( "ChEBI") "corticotropin-releasing factor") AnnotationAssertion( "CHEBI:65311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "corticotropin-releasing hormone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loperamide) AnnotationAssertion( "A synthetic piperidine derivative, effective against diarrhoea resulting from gastroenteritis or inflammatory bowel disease.") AnnotationAssertion( "0") AnnotationAssertion( "C29H33ClN2O2") AnnotationAssertion( "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3") AnnotationAssertion( "RDOIQAHITMMDAJ-UHFFFAOYSA-N") AnnotationAssertion( "477.03800") AnnotationAssertion( "476.22306") AnnotationAssertion( "CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1558273") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53179-11-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53179-11-6") AnnotationAssertion( "DrugBank:DB00836") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1599") AnnotationAssertion( "HMDB:HMDB0004999") AnnotationAssertion( "KEGG:C07080") AnnotationAssertion( "KEGG:D08144") AnnotationAssertion( "LINCS:LSM-3365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15900907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19034106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24398461") AnnotationAssertion( "Patent:FR2100711") AnnotationAssertion( "Patent:US3714159") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1558273") AnnotationAssertion( "Wikipedia:Loperamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Loperamide") AnnotationAssertion(Annotation( "WHO_MedNet") "loperamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loperamida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loperamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loperamidum") AnnotationAssertion( "CHEBI:6532") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loperamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpenoid indole alkaloid) AnnotationAssertion( "An indole alkaloid which is biosynthesised from L-tryptophan and isoprenoid building blocks.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "terpenoid indole alkaloids") AnnotationAssertion( "CHEBI:65321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpenoid indole alkaloid") SubClassOf( ) # Class: (hemiterpenoid indole alkaloid) AnnotationAssertion( "A terpenoid indole alkaloid which is biosynthesised from L-tryptophan and monoisoprenoid (usually dimethylallyl pyrophosphate or isopentenyl pyrophosphate) building blocks") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hemiterpenoid indole alkaloids") AnnotationAssertion( "CHEBI:65322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemiterpenoid indole alkaloid") SubClassOf( ) # Class: (monoterpenoid indole alkaloid) AnnotationAssertion( "A terpenoid indole alkaloid which is biosynthesised from L-tryptophan and diisoprenoid (usually secolaganin) building blocks.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18280746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20717879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22679912") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoterpenoid indole alkaloids") AnnotationAssertion( "CHEBI:65323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoterpenoid indole alkaloid") SubClassOf( ) # Class: (5-formyltetrahydrofolate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H21N7O7") AnnotationAssertion( "InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12?,13-/m0/s1") AnnotationAssertion( "VVIAGPKUTFNRDU-ABLWVSNPSA-L") AnnotationAssertion( "471.42340") AnnotationAssertion( "471.15134") AnnotationAssertion( "[H]C(=O)N1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2nc(N)[nH]c(=O)c12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:65340") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-formyltetrahydrofolate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aclidinium) AnnotationAssertion( "A carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD).") AnnotationAssertion( "+1") AnnotationAssertion( "C26H30NO4S2") AnnotationAssertion( "InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1") AnnotationAssertion( "ASMXXROZKSBQIH-VITNCHFBSA-N") AnnotationAssertion( "484.65100") AnnotationAssertion( "484.16108") AnnotationAssertion( "OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20525722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21628603") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:65346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aclidinium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carfilzomib) AnnotationAssertion( "A synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma") AnnotationAssertion( "0") AnnotationAssertion( "C40H57N5O7") AnnotationAssertion( "InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1") AnnotationAssertion( "BLMPQMFVWMYDKT-NZTKNTHTSA-N") AnnotationAssertion( "719.911") AnnotationAssertion( "719.42580") AnnotationAssertion( "C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:868540-17-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:868540-17-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4483") AnnotationAssertion( "KEGG:D08880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19348473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20937826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21905015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22235146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22555973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22621161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22645181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22665938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22726549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22727391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22734651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22761464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763387") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12488950") AnnotationAssertion( "Wikipedia:Carfilzomib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-{(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl}-L-phenylalaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Kyprolis") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "carfilzomib") AnnotationAssertion( "CHEBI:65347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carfilzomib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mirabegron) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C21H24N4O2S") AnnotationAssertion( "InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1") AnnotationAssertion( "PBAPPPCECJKMCM-IBGZPJMESA-N") AnnotationAssertion( "396.50600") AnnotationAssertion( "396.16200") AnnotationAssertion( "Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:223673-61-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:223673-61-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4382") AnnotationAssertion( "KEGG:D09535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20878594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21142693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21510978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22269146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22317789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22384458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22430195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22509825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22687876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22691895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22734512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22734513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22821779") AnnotationAssertion( "Patent:EP1559427") AnnotationAssertion( "Patent:EP2119700") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11023250") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Myrbetriq") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mirabegron") AnnotationAssertion( "CHEBI:65349") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mirabegron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lorcaserin) AnnotationAssertion( "A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H14ClN") AnnotationAssertion( "InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1") AnnotationAssertion( "XTTZERNUQAFMOF-QMMMGPOBSA-N") AnnotationAssertion( "195.68900") AnnotationAssertion( "195.08148") AnnotationAssertion( "C[C@H]1CNCCc2ccc(Cl)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:616202-92-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4374") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9904422") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lorcaserin") AnnotationAssertion( "CHEBI:65353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lorcaserin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loratadine) AnnotationAssertion( "A benzocycloheptapyridine that is 6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine substituted by a chloro group at position 8 and a 1-(ethoxycarbonyl)piperidin-4-ylidene group at position 11. It is a H1-receptor antagonist commonly employed in the treatment of allergic disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23ClN2O2") AnnotationAssertion( "InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3") AnnotationAssertion( "JCCNYMKQOSZNPW-UHFFFAOYSA-N") AnnotationAssertion( "382.890") AnnotationAssertion( "382.14481") AnnotationAssertion( "CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2") AnnotationAssertion( "CHEBI:94763") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79794-75-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79794-75-5") AnnotationAssertion( "Chemspider:3820") AnnotationAssertion( "DrugBank:DB00455") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1605") AnnotationAssertion( "FooDB:FDB023577") AnnotationAssertion( "HMDB:HMDB0005000") AnnotationAssertion( "KEGG:D00364") AnnotationAssertion( "LINCS:LSM-5891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15627436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31315424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31576110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32312261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32694422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32877950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33550204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33673552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33963858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34121623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34306392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7522069") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4273483") AnnotationAssertion( "Wikipedia:Loratadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aerotina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alarin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Alavert") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alerpriv") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Allerclear") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Civeran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Claratyne") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Claritin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Loracert") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Loradamed") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Loradex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lorastine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Loratyne") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Wal-itin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "loratadina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "loratadine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "loratadinum") AnnotationAssertion( "CHEBI:6538") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loratadine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (losartan) AnnotationAssertion( "A biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position") AnnotationAssertion( "0") AnnotationAssertion( "C22H22ClN6O.K") AnnotationAssertion( "C22H23ClN6O") AnnotationAssertion( "InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)") AnnotationAssertion( "PSIFNNKUMBGKDQ-UHFFFAOYSA-N") AnnotationAssertion( "422.91100") AnnotationAssertion( "422.16219") AnnotationAssertion( "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4770867") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114798-26-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114798-26-4") AnnotationAssertion( "DrugBank:DB00678") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1610") AnnotationAssertion( "HMDB:HMDB0014816") AnnotationAssertion( "KEGG:C07072") AnnotationAssertion( "KEGG:D08146") AnnotationAssertion( "LINCS:LSM-3701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11115412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11589260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12561964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15703421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18800450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18800451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18800458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18940180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31299855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31613648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31636311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31893179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32048541") AnnotationAssertion( "Patent:EP253310") AnnotationAssertion( "Patent:US5138069") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4770867") AnnotationAssertion( "Wikipedia:Losartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Losartan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2-butyl-4-chloro-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-imidazol-5-yl)methanol") AnnotationAssertion(Annotation( "IUPHAR") "2-n-butyl-4-chloro-5-hydroxymethyl-1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]imidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "losartan") AnnotationAssertion( "CHEBI:6541") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "losartan") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Lypressin) AnnotationAssertion( "0") AnnotationAssertion( "C46H65N13O12S2") AnnotationAssertion( "InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)") AnnotationAssertion( "BJFIDCADFRDPIO-UHFFFAOYSA-N") AnnotationAssertion( "1056.222") AnnotationAssertion( "1055.43171") AnnotationAssertion( "NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-57-7") AnnotationAssertion( "KEGG:C07105") AnnotationAssertion( "KEGG:D00366") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lypressin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "8-L-Lysine vasopressin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DIAPID (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LVP") AnnotationAssertion( "CHEBI:6603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Lypressin") SubClassOf( ) # Class: (Mafenide) AnnotationAssertion( "0") AnnotationAssertion( "C7H10N2O2S") AnnotationAssertion( "InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)") AnnotationAssertion( "TYMRLRRVMHJFTF-UHFFFAOYSA-N") AnnotationAssertion( "186.233") AnnotationAssertion( "186.04630") AnnotationAssertion( "NCc1ccc(cc1)S(N)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:138-39-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1624") AnnotationAssertion( "KEGG:C07106") AnnotationAssertion( "KEGG:D02351") AnnotationAssertion( "LINCS:LSM-5445") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mafenide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "4-(Aminosulfonyl)benzylamine") AnnotationAssertion(Annotation( "DrugCentral") "4-Homosulfanilamide") AnnotationAssertion(Annotation( "DrugCentral") "4-Sulfamoylbenzylamine") AnnotationAssertion(Annotation( "DrugCentral") "ambamide") AnnotationAssertion(Annotation( "DrugCentral") "benzamsulfonamide") AnnotationAssertion(Annotation( "DrugCentral") "homosulfanilamide") AnnotationAssertion(Annotation( "DrugCentral") "m,afenide HCl") AnnotationAssertion(Annotation( "DrugCentral") "m,afenide hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "mafenide acetate") AnnotationAssertion(Annotation( "DrugCentral") "malfamin") AnnotationAssertion(Annotation( "DrugCentral") "maphenid") AnnotationAssertion(Annotation( "DrugCentral") "maphenide") AnnotationAssertion(Annotation( "DrugCentral") "p-Sulfamoylbenzylamine") AnnotationAssertion( "CHEBI:6633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mafenide") SubClassOf( ) # Class: (magnesium dichloride) AnnotationAssertion( "A magnesium salt comprising of two chlorine atoms bound to a magnesium atom.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2Mg") AnnotationAssertion( "InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2") AnnotationAssertion( "TWRXJAOTZQYOKJ-UHFFFAOYSA-L") AnnotationAssertion( "95.21040") AnnotationAssertion( "93.92275") AnnotationAssertion( "[Mg++].[Cl-].[Cl-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7786-30-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7786-30-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7786-30-3") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:9305") AnnotationAssertion( "KEGG:C07755") AnnotationAssertion( "MolBase:1868") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8128169") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "magnesium dichloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium chloride anhydrous") AnnotationAssertion(Annotation( "ChEBI") "Magnesiumchlorid") AnnotationAssertion(Annotation( "IUPAC") "MgCl2") AnnotationAssertion(Annotation( "MolBase") "[MgCl2]") AnnotationAssertion( "CHEBI:6636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magnesium dichloride") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (Magnesium salicylate) AnnotationAssertion( "0") AnnotationAssertion( "C14H10MgO6") AnnotationAssertion( "InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2") AnnotationAssertion( "MQHWFIOJQSCFNM-UHFFFAOYSA-L") AnnotationAssertion( "298.531") AnnotationAssertion( "298.03278") AnnotationAssertion( "Oc1ccccc1C(=O)O[Mg]OC(=O)c1ccccc1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18917-89-0") AnnotationAssertion( "HMDB:HMDB0015469") AnnotationAssertion( "KEGG:C07995") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium salicylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magnesium salicylate anhydrous") AnnotationAssertion( "CHEBI:6640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Magnesium salicylate") SubClassOf( ) SubClassOf( ) # Class: (malic acid) AnnotationAssertion( "A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6O5") AnnotationAssertion( "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)") AnnotationAssertion( "BJEPYKJPYRNKOW-UHFFFAOYSA-N") AnnotationAssertion( "134.08744") AnnotationAssertion( "134.02152") AnnotationAssertion( "OC(CC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1723539") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6915-15-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:6915-15-7") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:3325") AnnotationAssertion( "HMDB:HMDB0000744") AnnotationAssertion( "KEGG:C00711") AnnotationAssertion( "KEGG:D04843") AnnotationAssertion( "MetaCyc:RS-Malate") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15767321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17190852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17439666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17896933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19743855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411507") AnnotationAssertion( "PPDB:1352") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723539") AnnotationAssertion( "Wikipedia:Malic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxybutanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Malic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxybutanedioic acid") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxyethane-1,2-dicarboxylic acid") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxysuccinic acid") AnnotationAssertion(Annotation( "ChEBI") "Aepfelsaeure") AnnotationAssertion(Annotation( "HMDB") "DL-Malic acid") AnnotationAssertion(Annotation( "ChEBI") "E296") AnnotationAssertion(Annotation( "IUPAC") "H2mal") AnnotationAssertion(Annotation( "HMDB") "alpha-hydroxysuccinic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "apple acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydroxybutanedioic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hydroxysuccinic acid") AnnotationAssertion( "CHEBI:6650") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malathion) AnnotationAssertion( "A racemate comprising equimolar amounts of (R) and (S)-malathion. It is a broad spectrum organophosphate proinsecticide used to control a wide range of pests including Coleoptera, Diptera, fruit flies, mosquitos and spider mites.") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1804525") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121-75-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:121-75-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:121-75-5") AnnotationAssertion( "DrugBank:DB00772") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1626") AnnotationAssertion( "KEGG:C07497") AnnotationAssertion( "KEGG:D00534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16083681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19399610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28950791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29235025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29792547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29852369") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1804525") AnnotationAssertion( "Wikipedia:Malathion") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Malathion") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Karbofos") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Maldison") AnnotationAssertion(Annotation( "ChemIDplus") "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)") AnnotationAssertion(Annotation( "ChemIDplus") "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate") AnnotationAssertion(Annotation( "ChemIDplus") "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl") AnnotationAssertion(Annotation( "ChemIDplus") "O,O-dimethyldithiophosphate diethylmercaptosuccinate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "carbophos") AnnotationAssertion(Annotation( "ChEBI") "diethyl ((dimethoxyphosphinothioyl)thio)butanedioate") AnnotationAssertion(Annotation( "ChemIDplus") "diethyl (dimethoxyphosphinothioylthio)succinate") AnnotationAssertion(Annotation( "ChEBI") "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "mercaptothion") AnnotationAssertion( "CHEBI:6651") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malathion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (C4-dicarboxylic acid) AnnotationAssertion( "Any dicarboxylic acid that contains four carbon atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C4-dicarboxylic acids") AnnotationAssertion( "CHEBI:66873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C4-dicarboxylic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carnosinate) AnnotationAssertion( "An N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H13N4O3") AnnotationAssertion( "InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1") AnnotationAssertion( "CQOVPNPJLQNMDC-ZETCQYMHSA-M") AnnotationAssertion( "225.22450") AnnotationAssertion( "225.09931") AnnotationAssertion( "NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6337985") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(beta-alanylamino)-3-(1H-imidazol-4-yl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N(alpha)-(beta-alanyl)-L-histidinate") AnnotationAssertion(Annotation( "ChEBI") "carnosinate anion") AnnotationAssertion(Annotation( "ChEBI") "carnosinate(1-)") AnnotationAssertion( "CHEBI:66874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carnosinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (avanafil) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid with the amino group of pyrimidin-2-ylmethylamine. Used for treatment of erectile dysfunction.") AnnotationAssertion( "0") AnnotationAssertion( "C23H26ClN7O3") AnnotationAssertion( "InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1") AnnotationAssertion( "WEAJZXNPAWBCOA-INIZCTEOSA-N") AnnotationAssertion( "483.95100") AnnotationAssertion( "483.17857") AnnotationAssertion( "COc1ccc(CNc2nc(ncc2C(=O)NCc2ncccn2)N2CCC[C@H]2CO)cc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:330784-47-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:330784-47-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4305") AnnotationAssertion( "KEGG:D03217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18197727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18491987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20637970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20939743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21745238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21905762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22087063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22384456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22704456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22759639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22788525") AnnotationAssertion( "Patent:EP1366760") AnnotationAssertion( "Patent:US6403597") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11746013") AnnotationAssertion( "Wikipedia:Avanafil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(3-chloro-4-methoxybenzyl)amino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-4-(3-Chloro-4-methoxybenzylamino)-2-(2-hydroxymethylpyrrolidin-1-yl)-N-pyrimidin-2-ylmethyl-5-pyrimidinecarboxamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Stendra") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "avanafil") AnnotationAssertion( "CHEBI:66876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avanafil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-alkylglycine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of any N-alkylglycine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[O-]C(=O)C[NH2+][*]") AnnotationAssertion( "MetaCyc:N-Alkylglycine") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9989229") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an N-alkylglycine") AnnotationAssertion( "CHEBI:66884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-alkylglycine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peginesatide) AnnotationAssertion( "A heterodetic cyclic peptide composed of two identical 21-amino acid cyclic peptide units covalently bonded via a linker derived from iminodiacetic acid and beta-alanine to a lysine-branched poly(ethylene glycol) chain. Used for the treatment of anemia due to chronic kidney disease in patients on dialysis.") AnnotationAssertion( "0") AnnotationAssertion( "C231H350N62O58S6(C2H4O)n") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:913976-27-9") AnnotationAssertion( "KEGG:D09946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20730698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21290916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21649477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21710591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21816551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21940838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22188389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22642238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22683926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22719216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22745925") AnnotationAssertion( "Wikipedia:Peginesatide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N(sup 6.21),N(sup 6.21')-(((N(sup 2),N(sup 6)-bis((omega-methoxypoly(oxyethylene))carbonyl)-L-lysyl-beta-alanyl)imino)bis(methylenecarbonyl))bis(acetylglycylglycyl-L-leucyl-L-tyrosyl-L-alanyl-L-cysteinyl-L-histidyl-L-methionylglycyl-L-prolyl-L-isoleucyl-L-threonyl-3-(naphthalen-1-yl)-L-alanyl-L-valyl-L-cysteinyl-L-glutaminyl-L-prolyl-L-leucyl-L-arginyl-N-methylglycyl-L-lysinamide) cyclic (6-15:6'-15')-bisdisulfide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "peginesatide") AnnotationAssertion( "CHEBI:66889") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peginesatide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythropeotin receptor agonist) AnnotationAssertion( "An agonist that binds to and activates erythropeotin receptors.") AnnotationAssertion( "Wikipedia:Erythropoietin_receptor") AnnotationAssertion(Annotation( "ChEBI") "erythropeotin receptor agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "erythropoiesis-stimulating agent") AnnotationAssertion(Annotation( "ChEBI") "erythropoiesis-stimulating agents") AnnotationAssertion( "CHEBI:66894") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythropeotin receptor agonist") SubClassOf( ) # Class: (peginesatide(2+)) AnnotationAssertion( "A cyclic peptide cation obtained by protonation of the arginine side-chains of peginesatide.") AnnotationAssertion( "+2") AnnotationAssertion( "(C2H4O)n.(C2H4O)n.C229H346N62O58S6") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "peginesatide dication") AnnotationAssertion( "CHEBI:66897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peginesatide(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tafluprost) AnnotationAssertion( "A prostaglandin Falpha that is prostaglandin F2alpha in which the carboxylic acid function has been converted to the corresponding isopropyl ester and the 3-hydroxy-1-octenyl side-chain is substituted by 3,3-difluoro-4-phenoxybut-1-enyl. Used for treatment of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C25H34F2O5") AnnotationAssertion( "InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1") AnnotationAssertion( "WSNODXPBBALQOF-VEJSHDCNSA-N") AnnotationAssertion( "452.53130") AnnotationAssertion( "452.23743") AnnotationAssertion( "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\C(F)(F)COc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:209860-87-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:209860-87-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4229") AnnotationAssertion( "KEGG:D06274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21423041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21491995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22049909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22107041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22275814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22399693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22499235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22583577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22606063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22654492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22669351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22690824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22695966") AnnotationAssertion( "Patent:EP1825855") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9668502") AnnotationAssertion( "Wikipedia:Tafluprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zioptan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tafluprost") AnnotationAssertion( "CHEBI:66899") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tafluprost") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Maprotiline) AnnotationAssertion( "0") AnnotationAssertion( "C20H23N") AnnotationAssertion( "InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3") AnnotationAssertion( "QSLMDECMDJKHMQ-UHFFFAOYSA-N") AnnotationAssertion( "277.404") AnnotationAssertion( "277.18305") AnnotationAssertion( "CNCCCC12CCC(c3ccccc13)c1ccccc21") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10262-69-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1634") AnnotationAssertion( "HMDB:HMDB0015069") AnnotationAssertion( "KEGG:C07107") AnnotationAssertion( "KEGG:D02566") AnnotationAssertion( "LINCS:LSM-2043") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Maprotiline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "maprotiline HCl") AnnotationAssertion(Annotation( "DrugCentral") "maprotiline hydrochloride") AnnotationAssertion( "CHEBI:6690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Maprotiline") SubClassOf( ) # Class: (prostaglandin receptor agonist) AnnotationAssertion( "An agonist that binds to and activates prostaglandin receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin receptor agonists") AnnotationAssertion( "CHEBI:66900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostaglandin receptor agonist") SubClassOf( ) # Class: (ivacaftor) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28N2O3") AnnotationAssertion( "InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)") AnnotationAssertion( "PURKAOJPTOLRMP-UHFFFAOYSA-N") AnnotationAssertion( "392.49070") AnnotationAssertion( "392.20999") AnnotationAssertion( "CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:873054-44-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:873054-44-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4228") AnnotationAssertion( "KEGG:D09916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22047557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22293084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22499233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22508750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22543461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22618984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22698459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22723294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22739718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22768130") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11821038") AnnotationAssertion( "Wikipedia:Ivacaftor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Kalydeco") AnnotationAssertion(Annotation( "ChemIDplus") "VX-770") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ivacaftor") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ivacaftor") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ivacaftorum") AnnotationAssertion( "CHEBI:66901") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ivacaftor") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CFTR potentiator) AnnotationAssertion( "A membrane transport modulator that restores the chloride ion transport ability of defective cystic fibrosis transmembrane conductance regulator (CFTR) genes.") AnnotationAssertion( "Wikipedia:Cystic_fibrosis_transmembrane_conductance_regulator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CFTR potentiators") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis transmembrane conductance regulator potentiator") AnnotationAssertion(Annotation( "ChEBI") "cystic fibrosis transmembrane conductance regulator potentiators") AnnotationAssertion( "CHEBI:66902") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CFTR potentiator") SubClassOf( ) # Class: (vismodegib) AnnotationAssertion( "A benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma.") AnnotationAssertion( "0") AnnotationAssertion( "C19H14Cl2N2O3S") AnnotationAssertion( "InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)") AnnotationAssertion( "BPQMGSKTAYIVFO-UHFFFAOYSA-N") AnnotationAssertion( "421.29700") AnnotationAssertion( "420.01022") AnnotationAssertion( "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:879085-55-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:879085-55-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21602311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21610148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21753154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22458643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22489352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22618984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22653209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22670903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22670904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22679179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22718857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22777303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22788238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22805146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22844657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12532124") AnnotationAssertion( "Wikipedia:Vismodegib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-N-[4-chloro-3-(pyridin-2-yl)phenyl]-4-(methylsulfonyl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Erivedge") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "vismodegib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vismodegib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vismodegibum") AnnotationAssertion( "CHEBI:66903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vismodegib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (SMO receptor antagonist) AnnotationAssertion( "An antagonist that interferes with the action of smoothened (SMO) receptor.") AnnotationAssertion( "Wikipedia:Smoothened") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SMO receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "smoothened antagonist") AnnotationAssertion(Annotation( "ChEBI") "smoothened antagonists") AnnotationAssertion(Annotation( "ChEBI") "smoothened receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "smoothened receptor antagonists") AnnotationAssertion( "CHEBI:66908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "SMO receptor antagonist") SubClassOf( ) # Class: (axitinib) AnnotationAssertion( "An indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N4OS") AnnotationAssertion( "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+") AnnotationAssertion( "RITAVMQDGBJQJZ-FMIVXFBMSA-N") AnnotationAssertion( "386.47000") AnnotationAssertion( "386.12013") AnnotationAssertion( "CNC(=O)c1ccccc1Sc1ccc2c(\\C=C\\c3ccccn3)n[nH]c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:319460-85-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:319460-85-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4225") AnnotationAssertion( "KEGG:D03218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20740300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21301929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21670972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22168366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22170007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22504156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22545314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22549112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22644797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22683928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22699078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22706540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22733795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22787405") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11333336") AnnotationAssertion( "Wikipedia:Axitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-2-({3-[(E)-2-(pyridin-2-yl)ethenyl]-1H-indazol-6-yl}sulfanyl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AG-013736") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Inlyta") AnnotationAssertion(Annotation( "IUPAC") "N-methyl-2-({3-[(E)-2-(pyridin-2-yl)vinyl]-1H-indazol-6-yl}sulfanyl)benzamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "axitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "axitinibum") AnnotationAssertion( "CHEBI:66910") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "axitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ingenol mebutate) AnnotationAssertion( "A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis.") AnnotationAssertion( "0") AnnotationAssertion( "C25H34O6") AnnotationAssertion( "InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1") AnnotationAssertion( "VDJHFHXMUKFKET-UXMMOKKRSA-N") AnnotationAssertion( "430.53390") AnnotationAssertion( "430.23554") AnnotationAssertion( "[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75567-37-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:75567-37-2") AnnotationAssertion( "KEGG:D09393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19178487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19467365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20546215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20725548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21325841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21375515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21386954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22055282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22189786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22202647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22358305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22417254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22538622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22618984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22956883") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6452385") AnnotationAssertion( "Wikipedia:Ingenol_mebutate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[E][10]annulen-6-yl (2Z)-2-methylbut-2-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Angeloylingenol") AnnotationAssertion(Annotation( "ChemIDplus") "3-Ingenyl angelate") AnnotationAssertion(Annotation( "ChemIDplus") "Ingenol 3-angelate") AnnotationAssertion(Annotation( "ChemIDplus") "PEP-005") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Picato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ingenol mebutate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ingenoli mebutas") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mebutate d'ingenol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mebutato de ingenol") AnnotationAssertion( "CHEBI:66913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ingenol mebutate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alanine zwitterion) AnnotationAssertion( "An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NO2") AnnotationAssertion( "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)") AnnotationAssertion( "QNAYBMKLOCPYGJ-UHFFFAOYSA-N") AnnotationAssertion( "89.09320") AnnotationAssertion( "89.04768") AnnotationAssertion( "CC([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-azaniumylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "2-ammoniopropanoate") AnnotationAssertion( "CHEBI:66916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alanine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ruxolitinib) AnnotationAssertion( "A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18N6") AnnotationAssertion( "InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1") AnnotationAssertion( "HFNKQEVNSGCOJV-OAHLLOKOSA-N") AnnotationAssertion( "306.36500") AnnotationAssertion( "306.15929") AnnotationAssertion( "N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:941678-49-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:941678-49-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4190") AnnotationAssertion( "KEGG:D09959") AnnotationAssertion( "LINCS:LSM-1139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21602517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21919691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21926964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22034658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22227528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22279053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22281165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22375970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22375971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22399854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22474318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22544377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22718840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830345") AnnotationAssertion( "Patent:US2008312258") AnnotationAssertion( "Patent:US2010190981") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18703668") AnnotationAssertion( "Wikipedia:Ruxolitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "INCB018424") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ruxolitinib") AnnotationAssertion( "CHEBI:66919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ruxolitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (citrullinate) AnnotationAssertion( "An alpha-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H12N3O3") AnnotationAssertion( "InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p-1") AnnotationAssertion( "RHGKLRLOHDJJDR-UHFFFAOYSA-M") AnnotationAssertion( "174.17780") AnnotationAssertion( "174.08841") AnnotationAssertion( "NC(CCCNC(N)=O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-5-(carbamoylamino)pentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:66922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "citrullinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (creatinate) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H8N3O2") AnnotationAssertion( "InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/p-1") AnnotationAssertion( "CVSVTCORWBXHQV-UHFFFAOYSA-M") AnnotationAssertion( "130.12520") AnnotationAssertion( "130.06220") AnnotationAssertion( "CN(CC([O-])=O)C(N)=N") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[imino(amino)methyl](methyl)amino}acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(N-methylcarbamimidamido)acetate") AnnotationAssertion(Annotation( "ChEBI") "N-[amino(imino)methyl]-N-methylglycinate") AnnotationAssertion( "CHEBI:66924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "creatinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-alkylglycine) AnnotationAssertion( "Any glycine derivative in which glycine is substituted at position 2 by an alkyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "OC(=O)CN[*]") AnnotationAssertion( "MetaCyc:N-Alkylglycine") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989229") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-alkylglycines") AnnotationAssertion( "CHEBI:66933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-alkylglycine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antidyskinesia agent) AnnotationAssertion( "Any compound which can be used to treat or alleviate the symptoms of dyskinesia.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidyskinesia agents") AnnotationAssertion(Annotation( "ChEBI") "antidyskinesia drug") AnnotationAssertion(Annotation( "ChEBI") "antidyskinesia drugs") AnnotationAssertion(Annotation( "ChEBI") "antidyskinetic agent") AnnotationAssertion(Annotation( "ChEBI") "antidyskinetic agents") AnnotationAssertion(Annotation( "ChEBI") "antidyskinetic drug") AnnotationAssertion(Annotation( "ChEBI") "antidyskinetic drugs") AnnotationAssertion( "CHEBI:66956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidyskinesia agent") SubClassOf( ) # Class: (Delta(9)-tetrahydrocannabinol) AnnotationAssertion( "A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O2") AnnotationAssertion( "InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1") AnnotationAssertion( "CYQFCXCEBYINGO-IAGOWNOFSA-N") AnnotationAssertion( "314.46170") AnnotationAssertion( "314.22458") AnnotationAssertion( "[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C") AnnotationAssertion( "CHEBI:4716") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1972-08-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1972-08-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1972-08-3") AnnotationAssertion( "DrugBank:DB00470") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4109") AnnotationAssertion( "HMDB:HMDB0041865") AnnotationAssertion( "KEGG:C06972") AnnotationAssertion( "KEGG:D00306") AnnotationAssertion( "KNApSAcK:C00002675") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-7172") AnnotationAssertion( "PDBeChem:TCI") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:15190053") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:16511162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21310551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21590520") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21671456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21803011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22260337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22288893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22305029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22491047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22553980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22680341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22722508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22807156") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4354308") AnnotationAssertion( "Wikipedia:Tetrahydrocannabinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol") AnnotationAssertion(Annotation( "UniProt") "Delta(9)-tetrahydrocannabinol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-delta9-trans-Tetrahydrocannabinol") AnnotationAssertion(Annotation( "ChemIDplus") "1-trans-delta-9-Tetrahydrocannabinol") AnnotationAssertion(Annotation( "ChemIDplus") "3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol") AnnotationAssertion(Annotation( "SUBMITTER") "Delta(1)-tetrahydrocannabinol") AnnotationAssertion(Annotation( "SUBMITTER") "Delta(9)-THC") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dronabinol") AnnotationAssertion(Annotation( "ChemIDplus") "Dronabinolum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Syndros") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrahydrocannabinol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "delta9-Tetrahydrocannabinol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dronabinol") AnnotationAssertion( "CHEBI:66964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Delta(9)-tetrahydrocannabinol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nootropic agent) AnnotationAssertion( "Any compound that improves mental functions such as cognition, memory, intelligence, motivation, attention, and concentration.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22393531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22647316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22742585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22795553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22837964") AnnotationAssertion( "Wikipedia:Nootropic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cognitive enhancer") AnnotationAssertion(Annotation( "ChEBI") "cognitive enhancers") AnnotationAssertion(Annotation( "ChEBI") "intelligence enhancer") AnnotationAssertion(Annotation( "ChEBI") "intelligence enhancers") AnnotationAssertion(Annotation( "ChEBI") "memory enhancer") AnnotationAssertion(Annotation( "ChEBI") "memory enhancers") AnnotationAssertion(Annotation( "ChEBI") "neuro enhancer") AnnotationAssertion(Annotation( "ChEBI") "neuro enhancers") AnnotationAssertion(Annotation( "ChEBI") "nootropic") AnnotationAssertion(Annotation( "ChEBI") "nootropic agents") AnnotationAssertion(Annotation( "ChEBI") "nootropic drug") AnnotationAssertion(Annotation( "ChEBI") "nootropic drugs") AnnotationAssertion(Annotation( "ChEBI") "nootropics") AnnotationAssertion(Annotation( "ChEBI") "smart drug") AnnotationAssertion(Annotation( "ChEBI") "smart drugs") AnnotationAssertion( "CHEBI:66980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nootropic agent") SubClassOf( ) # Class: (ophthalmology drug) AnnotationAssertion( "Any compound used for the treatment of eye conditions or eye diseases.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ophthalmic") AnnotationAssertion(Annotation( "ChEBI") "ophthalmic agent") AnnotationAssertion(Annotation( "ChEBI") "ophthalmic agents") AnnotationAssertion(Annotation( "ChEBI") "ophthalmics") AnnotationAssertion(Annotation( "ChEBI") "ophthalmological") AnnotationAssertion(Annotation( "ChEBI") "ophthalmologicals") AnnotationAssertion(Annotation( "ChEBI") "ophthalmology agent") AnnotationAssertion(Annotation( "ChEBI") "ophthalmology agents") AnnotationAssertion(Annotation( "ChEBI") "ophthalmology drugs") AnnotationAssertion( "CHEBI:66981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ophthalmology drug") SubClassOf( ) # Class: (radiation protective agent) AnnotationAssertion( "Any compound that is able to protect normal cells from the damage caused by radiation therapy.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "radiation mitigation agent") AnnotationAssertion(Annotation( "ChEBI") "radiation mitigation agents") AnnotationAssertion(Annotation( "ChEBI") "radiation protective agents") AnnotationAssertion(Annotation( "ChEBI") "radiation protective drug") AnnotationAssertion(Annotation( "ChEBI") "radiation protective drugs") AnnotationAssertion(Annotation( "ChEBI") "radioprotective agent") AnnotationAssertion(Annotation( "ChEBI") "radioprotective agents") AnnotationAssertion(Annotation( "ChEBI") "radioprotector") AnnotationAssertion(Annotation( "ChEBI") "radioprotectors") AnnotationAssertion( "CHEBI:66987") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "radiation protective agent") SubClassOf( ) # Class: (sympatholytic agent) AnnotationAssertion( "Any compound which inhibits the postganglionic functioning of the sympathetic nervous system (SNS).") AnnotationAssertion( "Wikipedia:Sympatholytic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sympatholytic") AnnotationAssertion(Annotation( "ChEBI") "sympatholytic agents") AnnotationAssertion(Annotation( "ChEBI") "sympatholytic drug") AnnotationAssertion(Annotation( "ChEBI") "sympatholytic drugs") AnnotationAssertion(Annotation( "ChEBI") "sympatholytics") AnnotationAssertion( "CHEBI:66991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sympatholytic agent") SubClassOf( ) # Class: (tocolytic agent) AnnotationAssertion( "Any compound used to suppress premature labour and immature birth by suppressing uterine contractions.") AnnotationAssertion( "Wikipedia:Tocolytic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-contraction drug") AnnotationAssertion(Annotation( "ChEBI") "anti-contraction drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-contraction medication") AnnotationAssertion(Annotation( "ChEBI") "anti-contraction medications") AnnotationAssertion(Annotation( "ChEBI") "labour repressant") AnnotationAssertion(Annotation( "ChEBI") "labour repressants") AnnotationAssertion(Annotation( "ChEBI") "tocolytic") AnnotationAssertion(Annotation( "ChEBI") "tocolytic agents") AnnotationAssertion(Annotation( "ChEBI") "tocolytic drug") AnnotationAssertion(Annotation( "ChEBI") "tocolytic drugs") AnnotationAssertion(Annotation( "ChEBI") "tocolytics") AnnotationAssertion( "CHEBI:66993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocolytic agent") SubClassOf( ) # Class: (Matrine) AnnotationAssertion( "0") AnnotationAssertion( "C15H24N2O") AnnotationAssertion( "InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1") AnnotationAssertion( "ZSBXGIUJOOQZMP-JLNYLFASSA-N") AnnotationAssertion( "248.364") AnnotationAssertion( "248.18886") AnnotationAssertion( "O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34") AnnotationAssertion( "BPDB:3135") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:519-02-8") AnnotationAssertion( "KEGG:C10774") AnnotationAssertion( "KNApSAcK:C00002227") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Matrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:6700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Matrine") SubClassOf( ) # Class: (folates) AnnotationAssertion( "An N-acyl-L-alpha-amino acid anion obtained by deprotonation of any folic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "folate") AnnotationAssertion(Annotation( "ChEBI") "folate anion") AnnotationAssertion(Annotation( "ChEBI") "folate anions") AnnotationAssertion( "CHEBI:67011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "folates") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-dopa(1-)) AnnotationAssertion( "A L-alpha-amino acid anion which is the conjugate base of L-dopa, obtained by deprotonation of the carboxy group: major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C9H10NO4") AnnotationAssertion( "InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1") AnnotationAssertion( "WTDRDQBEARUVNC-LURJTMIESA-M") AnnotationAssertion( "196.18000") AnnotationAssertion( "196.06153") AnnotationAssertion( "N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-dopa carboxylate") AnnotationAssertion( "CHEBI:67012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-dopa(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl-branched fatty acid anion) AnnotationAssertion( "Any branched-chain fatty acid anion containing methyl branches only.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methyl-branched fatty acid anions") AnnotationAssertion( "CHEBI:67013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl-branched fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrahydrofolate) AnnotationAssertion( "A folate obtained by deprotonation of any tetrahydrofolic acid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate anion") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolate anions") AnnotationAssertion(Annotation( "ChEBI") "tetrahydrofolates") AnnotationAssertion( "CHEBI:67016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydrofolate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mazindol) AnnotationAssertion( "0") AnnotationAssertion( "C16H13ClN2O") AnnotationAssertion( "InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2") AnnotationAssertion( "ZPXSCAKFGYXMGA-UHFFFAOYSA-N") AnnotationAssertion( "284.741") AnnotationAssertion( "284.07164") AnnotationAssertion( "C1=CC=C2C(=C1)C=3N(C2(C=4C=CC(=CC4)Cl)O)CCN3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22232-71-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1640") AnnotationAssertion( "HMDB:HMDB0014718") AnnotationAssertion( "KEGG:D00367") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mazindol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "SANOREX (TN)") AnnotationAssertion(Annotation( "DrugCentral") "mazanor") AnnotationAssertion(Annotation( "DrugCentral") "mazildene") AnnotationAssertion( "CHEBI:6702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mazindol") SubClassOf( ) # Class: (mebendazole) AnnotationAssertion( "A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13N3O3") AnnotationAssertion( "InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)") AnnotationAssertion( "OPXLLQIJSORQAM-UHFFFAOYSA-N") AnnotationAssertion( "295.29284") AnnotationAssertion( "295.09569") AnnotationAssertion( "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:759809") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31431-39-7") AnnotationAssertion( "DrugBank:DB00643") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1641") AnnotationAssertion( "KEGG:D00368") AnnotationAssertion( "LINCS:LSM-3749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6126101") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:759809") AnnotationAssertion( "Wikipedia:Mebendazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mebendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "MBDZ") AnnotationAssertion(Annotation( "ChemIDplus") "Vermox") AnnotationAssertion( "CHEBI:6704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mebendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (S-adenosyl-L-methioninate) AnnotationAssertion( "A sulfonium betaine that is a conjugate base of S-adenosyl-L-methionine obtained by the deprotonation of the carboxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H22N6O5S") AnnotationAssertion( "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1") AnnotationAssertion( "MEFKEPWMEQBLKI-AIRLBKTGSA-N") AnnotationAssertion( "398.43700") AnnotationAssertion( "398.13724") AnnotationAssertion( "C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29908-03-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2414") AnnotationAssertion( "KEGG:C00019") AnnotationAssertion( "KNApSAcK:C00007347") AnnotationAssertion( "PDBeChem:SAM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25628954") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3S)-3-amino-3-carboxylatopropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonioacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "AdoMet") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "S-Adenosylmethionine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "SAM") AnnotationAssertion( "CHEBI:67040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "S-adenosyl-L-methioninate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mecamylamine) AnnotationAssertion( "0") AnnotationAssertion( "C11H21N") AnnotationAssertion( "InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3") AnnotationAssertion( "IMYZQPCYWPFTAG-UHFFFAOYSA-N") AnnotationAssertion( "167.292") AnnotationAssertion( "167.16740") AnnotationAssertion( "CNC1(C)C2CCC(C2)C1(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-40-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1646") AnnotationAssertion( "HMDB:HMDB0014795") AnnotationAssertion( "KEGG:C07511") AnnotationAssertion( "LINCS:LSM-4990") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mecamylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Versamine") AnnotationAssertion(Annotation( "DrugCentral") "mecamine") AnnotationAssertion(Annotation( "DrugCentral") "mecamylamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "mecamylamine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "revertina") AnnotationAssertion( "CHEBI:6706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mecamylamine") SubClassOf( ) # Class: (cannabinoid receptor agonist) AnnotationAssertion( "An agonist that binds to and activates cannabinoid receptors.") AnnotationAssertion( "Wikipedia:Cannabinoid_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor agonists") AnnotationAssertion( "CHEBI:67072") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cannabinoid receptor agonist") SubClassOf( ) # Class: (anti-inflammatory agent) AnnotationAssertion( "Any compound that has anti-inflammatory effects.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-inflammatory agents") AnnotationAssertion(Annotation( "ChEBI") "antiinflammatory agent") AnnotationAssertion(Annotation( "ChEBI") "antiinflammatory agents") AnnotationAssertion( "CHEBI:67079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-inflammatory agent") SubClassOf( ) # Class: (Meclizine) AnnotationAssertion( "0") AnnotationAssertion( "C25H27ClN2") AnnotationAssertion( "InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3") AnnotationAssertion( "OCJYIGYOJCODJL-UHFFFAOYSA-N") AnnotationAssertion( "390.949") AnnotationAssertion( "390.18628") AnnotationAssertion( "Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:569-65-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1649") AnnotationAssertion( "HMDB:HMDB0014875") AnnotationAssertion( "KEGG:C07116") AnnotationAssertion( "KEGG:D08163") AnnotationAssertion( "LINCS:LSM-1607") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Meclizine") AnnotationAssertion(Annotation( "DrugCentral") "meclizine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Meclozine") AnnotationAssertion(Annotation( "DrugCentral") "meclizine HCl") AnnotationAssertion(Annotation( "DrugCentral") "meclizine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "meclozine dihydrochloride") AnnotationAssertion( "CHEBI:6709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Meclizine") SubClassOf( ) # Class: (meclofenamic acid) AnnotationAssertion( "An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H11Cl2NO2") AnnotationAssertion( "InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)") AnnotationAssertion( "SBDNJUWAMKYJOX-UHFFFAOYSA-N") AnnotationAssertion( "296.14900") AnnotationAssertion( "295.01668") AnnotationAssertion( "Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:644-62-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:644-62-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:644-62-2") AnnotationAssertion( "DrugBank:DB00939") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1650") AnnotationAssertion( "HMDB:HMDB0015074") AnnotationAssertion( "KEGG:C07117") AnnotationAssertion( "KEGG:D02341") AnnotationAssertion( "LINCS:LSM-3108") AnnotationAssertion( "PDBeChem:JMS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15598972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16986603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17348907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1810521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19279153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21660425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23534549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23567745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23584353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:322627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7349327") AnnotationAssertion( "Patent:DE1149045") AnnotationAssertion( "Patent:US3313848") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2221428") AnnotationAssertion( "Wikipedia:Meclofenamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CI-583") AnnotationAssertion(Annotation( "ChemIDplus") "INF 4668") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,6-dichloro-3-methylphenyl)anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,6-dichloro-m-tolyl)anthranilic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-methyl-2,6-dichlorophenyl)anthranilic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide meclofenamique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido meclofenamico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum meclofenamicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meclofenamic acid") AnnotationAssertion( "CHEBI:6710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meclofenamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (insect sterilant) AnnotationAssertion( "A chemosterilant intended to sterilize insects.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insect chemosterilant") AnnotationAssertion(Annotation( "ChEBI") "insect chemosterilants") AnnotationAssertion(Annotation( "ChEBI") "insect sterilants") AnnotationAssertion( "CHEBI:67105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insect sterilant") SubClassOf( ) SubClassOf( ) # Class: (ryanodine receptor agonist) AnnotationAssertion( "A ryanodine receptor modulator which activates the receptor. Ryanodine receptors (RyRs) act as selective ion channels, modulating the release of calcium. Activating the receptors causes the release of calcium, so depleting internal calcium and ultimately preventing further muscle contraction.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30679133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30684528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31840405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8597061") AnnotationAssertion( "Wikipedia:Ryanodine_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "RyR activator") AnnotationAssertion(Annotation( "ChEBI") "RyR activators") AnnotationAssertion(Annotation( "ChEBI") "RyR agonist") AnnotationAssertion(Annotation( "ChEBI") "RyR agonists") AnnotationAssertion(Annotation( "ChEBI") "RyRs activator") AnnotationAssertion(Annotation( "ChEBI") "RyRs agonist") AnnotationAssertion(Annotation( "ChEBI") "ryanodine receptor activator") AnnotationAssertion(Annotation( "ChEBI") "ryanodine receptor activators") AnnotationAssertion( "CHEBI:67114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ryanodine receptor agonist") SubClassOf( ) # Class: (Meclofenoxate) AnnotationAssertion( "0") AnnotationAssertion( "C12H16ClNO3") AnnotationAssertion( "InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3") AnnotationAssertion( "XZTYGFHCIAKPGJ-UHFFFAOYSA-N") AnnotationAssertion( "257.714") AnnotationAssertion( "CN(C)CCOC(=O)COc1ccc(Cl)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-68-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1651") AnnotationAssertion( "KEGG:C08195") AnnotationAssertion( "KEGG:D00993") AnnotationAssertion( "LINCS:LSM-5273") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Meclofenoxate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "meclofenoxane") AnnotationAssertion(Annotation( "DrugCentral") "meclofenoxate HCl") AnnotationAssertion(Annotation( "DrugCentral") "meclofenoxate hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "meclophenoxate") AnnotationAssertion( "CHEBI:6712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Meclofenoxate") SubClassOf( ) # Class: (nitroxoline) AnnotationAssertion( "A monohydroxyquinoline in which the hydroxy group is positioned at C-8 with a nitro group trans to it at C-5.") AnnotationAssertion( "0") AnnotationAssertion( "C9H6N2O3") AnnotationAssertion( "InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H") AnnotationAssertion( "RJIWZDNTCBHXAL-UHFFFAOYSA-N") AnnotationAssertion( "190.15550") AnnotationAssertion( "190.03784") AnnotationAssertion( "Oc1ccc([N+]([O-])=O)c2cccnc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4008-48-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:4008-48-4") AnnotationAssertion( "Chemspider:13863774") AnnotationAssertion( "DrugBank:DB01422") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1954") AnnotationAssertion( "KEGG:D07245") AnnotationAssertion( "PDBeChem:HNQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19530075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20833114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21088277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21598397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21899946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2571967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3043342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3302880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3309833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3543811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6771105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7251741") AnnotationAssertion( "Wikipedia:Nitroxoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-nitroquinolin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-NOK") AnnotationAssertion(Annotation( "ChemIDplus") "5-Nitro-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5-Nitro-8-oxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5-Nitro-8-quinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "5-Nitrox") AnnotationAssertion(Annotation( "ChemIDplus") "5NOK") AnnotationAssertion(Annotation( "ChemIDplus") "8-Hydroxy-5-nitroquinoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitroxolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitroxolinum") AnnotationAssertion( "CHEBI:67121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroxoline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphate monoester dianion) AnnotationAssertion( "Any organphosphate oxoanion resulting from the removal of both protons from the phosphate group of a phosphate monoester. The major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "O4PR") AnnotationAssertion( "94.97140") AnnotationAssertion( "94.95342") AnnotationAssertion( "[O-]P([O-])(=O)O[*]") AnnotationAssertion( "CHEBI:66935") AnnotationAssertion( "MetaCyc:Orthophosphoric-Monoesters") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Orthophosphoric monoester (2-)") AnnotationAssertion(Annotation( "ChEBI") "Orthophosphoric monoester(2-)") AnnotationAssertion(Annotation( "UniProt") "a phosphate monoester") AnnotationAssertion(Annotation( "ChEBI") "orthophosphoric monoester dianion") AnnotationAssertion(Annotation( "ChEBI") "phosphate monoester(2-)") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid monoester dianion") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid monoester(2-)") AnnotationAssertion( "CHEBI:67140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate monoester dianion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nucleobase analogue) AnnotationAssertion( "A molecule that can substitute for a normal nucleobase in nucleic acids.") AnnotationAssertion( "Wikipedia:Base_analog") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "base analog") AnnotationAssertion(Annotation( "ChEBI") "base analogs") AnnotationAssertion(Annotation( "ChEBI") "base analogue") AnnotationAssertion(Annotation( "ChEBI") "base analogues") AnnotationAssertion(Annotation( "ChEBI") "nucleobase analog") AnnotationAssertion(Annotation( "ChEBI") "nucleobase analogs") AnnotationAssertion(Annotation( "ChEBI") "nucleobase analogues") AnnotationAssertion( "CHEBI:67142") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nucleobase analogue") SubClassOf( ) # Class: (2-(morpholin-4-yl)ethanol) AnnotationAssertion( "A primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a morpholin-4-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H13NO2") AnnotationAssertion( "InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2") AnnotationAssertion( "KKFDCBRMNNSAAW-UHFFFAOYSA-N") AnnotationAssertion( "131.17290") AnnotationAssertion( "131.09463") AnnotationAssertion( "OCCN1CCOCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:622-40-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:104375") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-morpholinyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-hydroxyethyl)morpholine") AnnotationAssertion(Annotation( "ChemIDplus") "4-morpholineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "N(2-hydroxyethyl)morpholine") AnnotationAssertion(Annotation( "ChemIDplus") "N-beta-hydroxyethylmorpholine") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxyethylmorpholine") AnnotationAssertion(Annotation( "ChemIDplus") "morpholine ethanol") AnnotationAssertion( "CHEBI:67144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(morpholin-4-yl)ethanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (medroxyprogesterone) AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C22H32O3") AnnotationAssertion( "InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1") AnnotationAssertion( "FRQMUZJSZHZSGN-HBNHAYAOSA-N") AnnotationAssertion( "344.495") AnnotationAssertion( "344.23514") AnnotationAssertion( "C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(O)C(=O)C)C)[H])[H])[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2510965") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:520-85-4") AnnotationAssertion( "DrugBank:DB00603") AnnotationAssertion( "HMDB:HMDB0001939") AnnotationAssertion( "KEGG:C07119") AnnotationAssertion( "KEGG:D08166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18636214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31902997") AnnotationAssertion( "Patent:GB866381") AnnotationAssertion( "Patent:US3043832") AnnotationAssertion( "Patent:US3061616") AnnotationAssertion( "Patent:US3377364") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2510965") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "17-Hydroxy-6alpha-methylprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Hydroxy-6alpha-methylprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "6alpha-Methyl-17alpha-hydroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Medroxyprogesteron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medroxiprogesterona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "medroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "medroxyprogesteronum") AnnotationAssertion( "CHEBI:6715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "medroxyprogesterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mefenamic acid) AnnotationAssertion( "An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO2") AnnotationAssertion( "InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)") AnnotationAssertion( "HYYBABOKPJLUIN-UHFFFAOYSA-N") AnnotationAssertion( "241.28510") AnnotationAssertion( "241.11028") AnnotationAssertion( "Cc1cccc(Nc2ccccc2C(O)=O)c1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-68-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-68-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:61-68-7") AnnotationAssertion( "DrugBank:DB00784") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1663") AnnotationAssertion( "HMDB:HMDB0014922") AnnotationAssertion( "KEGG:C02168") AnnotationAssertion( "KEGG:D00151") AnnotationAssertion( "LINCS:LSM-4085") AnnotationAssertion( "PDBeChem:ID8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14001132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17330662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22275128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22369458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23402341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23494912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2684858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3304401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4212650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:425903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4916242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5286553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:577447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6155061") AnnotationAssertion( "Patent:BE605302") AnnotationAssertion( "Patent:US3138636") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2216243") AnnotationAssertion( "Wikipedia:Mefenamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2,3-dimethylphenyl)amino]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CI-473") AnnotationAssertion(Annotation( "ChemIDplus") "CN 35355") AnnotationAssertion(Annotation( "ChemIDplus") "CN-35355") AnnotationAssertion(Annotation( "ChemIDplus") "INF 3355") AnnotationAssertion(Annotation( "ChemIDplus") "INF-3355") AnnotationAssertion(Annotation( "ChemIDplus") "Mefenaminsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,3-xylyl)-2-aminobenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-2,3-xylylanthranilic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ponstel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide mefenamique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido mefenamico") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acidum mefenamicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mefenamic acid") AnnotationAssertion( "CHEBI:6717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mefenamic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cannabinoid) AnnotationAssertion( "A diverse group of pharmacologically active secondary metabolite characteristic to Cannabis plant as well as produced naturally in the body by humans and animals. Cannabinoids contain oxygen as a part of the heterocyclic ring or in the form of various functional groups. They are subdivided on the basis of their origin.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22530636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22555283") AnnotationAssertion( "Wikipedia:Cannabinoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cannabinoids") AnnotationAssertion( "CHEBI:67194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cannabinoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phytocannabinoid) AnnotationAssertion( "A class of cannabinoid which are C21 terpenophenolic compounds isolated primarily from Cannabis sativa.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21924288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22157176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22166891") AnnotationAssertion( "Patent:US2012021075") AnnotationAssertion( "Patent:WO2012011112") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "herbal cannabinoids") AnnotationAssertion(Annotation( "ChEBI") "natural cannabinoids") AnnotationAssertion(Annotation( "ChEBI") "phytocannabinoids") AnnotationAssertion( "CHEBI:67196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytocannabinoid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoic acid receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a retinoic acid receptor.") AnnotationAssertion( "Wikipedia:Retinoic_acid_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "retinoic acid receptor agonists") AnnotationAssertion( "CHEBI:67198") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoic acid receptor agonist") SubClassOf( ) SubClassOf( ) # Class: (AP-1 antagonist) AnnotationAssertion( "An antogonist that interferes with the action of activator protein 1 (AP-1).") AnnotationAssertion( "Wikipedia:Activator_protein_1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AP-1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "activator protein-1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "activator protein-1 antagonists") AnnotationAssertion( "CHEBI:67199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "AP-1 antagonist") SubClassOf( ) # Class: (provitamin A) AnnotationAssertion( "A provitamin that can be converted into vitamin A by enzymes from animal tissues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "provitamin As") AnnotationAssertion( "CHEBI:67200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "provitamin A") SubClassOf( ) # Class: (megestrol) AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a methyl group at position 6 and a hydroxy group at position 17.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30O3") AnnotationAssertion( "InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1") AnnotationAssertion( "VXIMPSPISRVBPZ-NWUMPJBXSA-N") AnnotationAssertion( "328.44522") AnnotationAssertion( "328.20384") AnnotationAssertion( "[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3164843") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3562-63-8") AnnotationAssertion( "DrugBank:DB00351") AnnotationAssertion( "HMDB:HMDB0014495") AnnotationAssertion( "KEGG:C07120") AnnotationAssertion( "KEGG:D08167") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12161003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32037291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32047089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32352735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32644631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32652300") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3164843") AnnotationAssertion( "Wikipedia:Megestrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-hydroxy-6-methylpregna-4,6-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Megestrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "megestrol") AnnotationAssertion(Annotation( "ChemIDplus") "megestrolo") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "megestrolum") AnnotationAssertion( "CHEBI:6722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "megestrol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.2.1.20 (alpha-glucosidase) inhibitor) AnnotationAssertion( "An EC 3.2.1.* (glycosidase) inhibitor that interferes with the action of alpha-glucosidase (EC 3.2.1.20).") AnnotationAssertion( "CHEBI:50628") AnnotationAssertion( "Wikipedia:Alpha-glucosidase_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.20 (alpha-glucosidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.20 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.1.20 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-1,4-glucosidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-1,4-glucosidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucosidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucosidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucopyranosidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucopyranosidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucosidase (EC 3.2.1.20) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucosidase (EC 3.2.1.20) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucosidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucosidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucoside hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucoside hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucoinvertase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucoinvertase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucosidoinvertase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucosidoinvertase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucosidosucrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucosidosucrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "maltase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "maltase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "maltase-glucoamylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "maltase-glucoamylase inhibitors") AnnotationAssertion( "CHEBI:67239") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.2.1.20 (alpha-glucosidase) inhibitor") SubClassOf( ) # Class: (beta-diketone) AnnotationAssertion( "A diketone in which the two keto groups are separated by a single carbon atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-diketone") AnnotationAssertion(Annotation( "ChEBI") "1,3-diketones") AnnotationAssertion(Annotation( "ChEBI") "beta-diketones") AnnotationAssertion( "CHEBI:67265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-diketone") SubClassOf( ) # Class: (HIV-1 integrase inhibitor) AnnotationAssertion( "An inhibitor of HIV-1 integrase, an enzyme required for the integration of the genetic material of the retrovirus into the DNA of the infected cells.") AnnotationAssertion( "Wikipedia:Discovery_and_development_of_integrase_inhibitors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:67268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "HIV-1 integrase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (monohydroxy-1,4-benzoquinones) AnnotationAssertion( "Any 1,4-benzoquinone carrying a single hydroxy substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C6HO3R3") AnnotationAssertion( "121.07030") AnnotationAssertion( "120.99257") AnnotationAssertion( "OC1=C([*])C(=O)C([*])=C([*])C1=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-1,4-benzoquinones") AnnotationAssertion(Annotation( "ChEBI") "hydroxy-1,4-benzoquinone") AnnotationAssertion(Annotation( "ChEBI") "hydroxy-1,4-benzoquinones") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzoquinone") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzoquinones") AnnotationAssertion(Annotation( "ChEBI") "monohydroxybenzoquinones") AnnotationAssertion( "CHEBI:67273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monohydroxy-1,4-benzoquinones") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (meloxicam) AnnotationAssertion( "A benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H13N3O4S2") AnnotationAssertion( "InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)") AnnotationAssertion( "ZRVUJXDFFKFLMG-UHFFFAOYSA-N") AnnotationAssertion( "351.40100") AnnotationAssertion( "351.03475") AnnotationAssertion( "CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:71125-38-7") AnnotationAssertion( "DrugBank:DB00814") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1676") AnnotationAssertion( "HMDB:HMDB0014952") AnnotationAssertion( "KEGG:C08169") AnnotationAssertion( "KEGG:D00969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10092958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12387696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16197363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16623613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16863437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18405470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19821429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23306395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23388116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23406022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24041211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8882380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9219316") AnnotationAssertion( "Patent:DE2756113") AnnotationAssertion( "Patent:US4233299") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5886369") AnnotationAssertion( "VSDB:1751") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mobic") AnnotationAssertion(Annotation( "ChemIDplus") "UNII-VG2QF83CGL") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "meloxicam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "meloxicamum") AnnotationAssertion( "CHEBI:6741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meloxicam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (menadiol) AnnotationAssertion( "A naphthalene-1,4-diol having a methyl substituent at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C11H10O2") AnnotationAssertion( "InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3") AnnotationAssertion( "ZJTLZYDQJHKRMQ-UHFFFAOYSA-N") AnnotationAssertion( "174.19590") AnnotationAssertion( "174.06808") AnnotationAssertion( "Cc1cc(O)c2ccccc2c1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1638194") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:481-85-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:481-85-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:481-85-6") AnnotationAssertion( "KEGG:C07126") AnnotationAssertion( "KEGG:D08175") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methylnaphthalene-1,4-diol") AnnotationAssertion(Annotation( "UniProt") "menadiol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-1,4-naphthohydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-1,4-naphthoquinol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methylhydronaphthoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methylnaphthalene-1,4-diol") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydrovitamin K3") AnnotationAssertion(Annotation( "ChemIDplus") "Methylnaphthohydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "Reduced menadione") AnnotationAssertion(Annotation( "ChemIDplus") "Reduced vitamin K3") AnnotationAssertion(Annotation( "ChemIDplus") "Vitamin K3H2") AnnotationAssertion( "CHEBI:6746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "menadiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mepenzolate) AnnotationAssertion( "0") AnnotationAssertion( "C21H25NO3") AnnotationAssertion( "InChI=1S/C21H25NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19H,9,14-16H2,1-2H3") AnnotationAssertion( "QVXXCOQHOPMUHU-UHFFFAOYSA-N") AnnotationAssertion( "339.429") AnnotationAssertion( "339.18344") AnnotationAssertion( "C[N+]1(C)CCCC(C1)OC(=O)C([O-])(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25990-43-6") AnnotationAssertion( "KEGG:C07818") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mepenzolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:6752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mepenzolate") SubClassOf( ) # Class: (pethidine) AnnotationAssertion( "A piperidinecarboxylate ester that is piperidine which is substituted by a methyl group at position 1 and by phenyl and ethoxycarbonyl groups at position 4. It is an analgesic which is used for the treatment of moderate to severe pain, including postoperative pain and labour pain.") AnnotationAssertion( "0") AnnotationAssertion( "C15H21NO2") AnnotationAssertion( "InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3") AnnotationAssertion( "XADCESSVHJOZHK-UHFFFAOYSA-N") AnnotationAssertion( "247.338") AnnotationAssertion( "247.15723") AnnotationAssertion( "C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-42-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:57-42-1") AnnotationAssertion( "DrugBank:DB00454") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1690") AnnotationAssertion( "HMDB:HMDB0014597") AnnotationAssertion( "KEGG:C07128") AnnotationAssertion( "KEGG:D08343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27621675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28666300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29880084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30115484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30362203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30386603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30418234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30487674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30786304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30902024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30902579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31001434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31294134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31319637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31423145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31486253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31633090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31874879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32001961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32214301") AnnotationAssertion( "Wikipedia:Pethidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 1-methyl-4-phenylpiperidine-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-phenylisonipecotic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-phenylpiperidine-4-carboxylic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Demerol") AnnotationAssertion(Annotation( "DrugBank") "IDS-NP-001") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Meperidol") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-4-phenyl-4-carbethoxypiperidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nemerol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pethanol") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 1-methyl-4-phenylisonipecotate") AnnotationAssertion(Annotation( "DrugBank") "isonipecaine") AnnotationAssertion(Annotation( "DrugCentral") "isonipecaine") AnnotationAssertion(Annotation( "DrugBank") "meperidina") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "meperidine") AnnotationAssertion(Annotation( "ChemIDplus") "methyl phenylpiperidine carbonic acid ethyl ester") AnnotationAssertion(Annotation( "DrugBank") "pethidin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pethidine") AnnotationAssertion(Annotation( "ChemIDplus") "pethidineter") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pethidinum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "petidina") AnnotationAssertion(Annotation( "ChemIDplus") "petydyna") AnnotationAssertion(Annotation( "ChemIDplus") "phetidine") AnnotationAssertion( "CHEBI:6754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pethidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mephentermine) AnnotationAssertion( "0") AnnotationAssertion( "C11H17N") AnnotationAssertion( "InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3") AnnotationAssertion( "RXQCGGRTAILOIN-UHFFFAOYSA-N") AnnotationAssertion( "163.260") AnnotationAssertion( "163.13610") AnnotationAssertion( "CNC(C)(C)Cc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:100-92-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1694") AnnotationAssertion( "HMDB:HMDB0015452") AnnotationAssertion( "KEGG:C07889") AnnotationAssertion( "KEGG:D08180") AnnotationAssertion( "LINCS:LSM-2396") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mephentermine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Methylphentermine") AnnotationAssertion(Annotation( "DrugCentral") "mephentermine hemisulfate") AnnotationAssertion(Annotation( "DrugCentral") "mephentermine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "mephentermine sulphate") AnnotationAssertion(Annotation( "DrugCentral") "mephine") AnnotationAssertion(Annotation( "DrugCentral") "vialin") AnnotationAssertion( "CHEBI:6755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mephentermine") SubClassOf( ) # Class: (mephenytoin) AnnotationAssertion( "An imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N2O2") AnnotationAssertion( "InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)") AnnotationAssertion( "GMHKMTDVRCWUDX-UHFFFAOYSA-N") AnnotationAssertion( "218.252") AnnotationAssertion( "218.10553") AnnotationAssertion( "CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2") AnnotationAssertion( "CHEBI:91914") AnnotationAssertion(Annotation( "DrugCentral") "CAS:50-12-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1695") AnnotationAssertion( "KEGG:D00375") AnnotationAssertion( "LINCS:LSM-1852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11422005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15282764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25797720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:17282") AnnotationAssertion( "Wikipedia:Mephenytoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DL-Mephenytoin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mefenitoina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mephenytoin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mephenytoine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mephenytoinum") AnnotationAssertion(Annotation( "DrugCentral") "methylphenetoin") AnnotationAssertion(Annotation( "DrugCentral") "phenylethylmethylhydantoin") AnnotationAssertion( "CHEBI:6757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mephenytoin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mephobarbital) AnnotationAssertion( "A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C13H14N2O3") AnnotationAssertion( "InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)") AnnotationAssertion( "ALARQZQTBTVLJV-UHFFFAOYSA-N") AnnotationAssertion( "246.26190") AnnotationAssertion( "246.10044") AnnotationAssertion( "CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1") AnnotationAssertion( "CHEBI:165567") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:256144") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-38-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115-38-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-38-8") AnnotationAssertion( "DrugBank:DB00849") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1696") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:282754") AnnotationAssertion( "HMDB:HMDB0014987") AnnotationAssertion( "KEGG:C07829") AnnotationAssertion( "KEGG:D00700") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1455071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22342565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2249375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3298402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:553327") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6094812") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:256144") AnnotationAssertion( "Wikipedia:Methylphenobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mephobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methylphenobarbital") AnnotationAssertion(Annotation( "ChEMBL") "5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-1-methyl-5-phenylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "Mebaral") AnnotationAssertion(Annotation( "ChemIDplus") "Mephobarbitone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methylphenobarbital") AnnotationAssertion(Annotation( "ChEBI") "methylphenobarbital") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methylphenobarbital") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "methylphenobarbitalum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metilfenobarbital") AnnotationAssertion( "CHEBI:6758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mephobarbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mepivacaine) AnnotationAssertion( "A piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic.") AnnotationAssertion( "0") AnnotationAssertion( "C15H22N2O") AnnotationAssertion( "InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)") AnnotationAssertion( "INWLQCZOYSRPNW-UHFFFAOYSA-N") AnnotationAssertion( "246.34800") AnnotationAssertion( "246.17321") AnnotationAssertion( "CN1CCCCC1C(=O)Nc1c(C)cccc1C") AnnotationAssertion( "CHEBI:247981") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:211230") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96-88-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:96-88-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:96-88-8") AnnotationAssertion( "DrugBank:DB00961") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1700") AnnotationAssertion( "HMDB:HMDB0015096") AnnotationAssertion( "KEGG:C07528") AnnotationAssertion( "KEGG:D08181") AnnotationAssertion( "LINCS:LSM-4306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13760073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13859098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25369391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25827158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26169676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26780408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9013953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9425972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion( "Patent:US2799679") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:211230") AnnotationAssertion( "Wikipedia:Mepivacaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-Methyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-2',6'-pipecoloxylidide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Carbocaine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "DL-Mepivacaine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mepivacaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mepivacaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mepivacainum") AnnotationAssertion( "CHEBI:6759") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mepivacaine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Meprobamate) AnnotationAssertion( "0") AnnotationAssertion( "C9H18N2O4") AnnotationAssertion( "InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)") AnnotationAssertion( "NPPQSCRMBWNHMW-UHFFFAOYSA-N") AnnotationAssertion( "218.251") AnnotationAssertion( "218.12666") AnnotationAssertion( "C(COC(N)=O)(COC(N)=O)(CCC)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-53-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1704") AnnotationAssertion( "HMDB:HMDB0014515") AnnotationAssertion( "KEGG:D00376") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Meprobamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Equanil (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Miltown (TN)") AnnotationAssertion(Annotation( "DrugCentral") "meprobam") AnnotationAssertion(Annotation( "DrugCentral") "meprobamat") AnnotationAssertion(Annotation( "DrugCentral") "meproban") AnnotationAssertion(Annotation( "DrugCentral") "meprocompren") AnnotationAssertion( "CHEBI:6761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Meprobamate") SubClassOf( ) # Class: (mepyramine) AnnotationAssertion( "An ethylenediamine derivative that is ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23N3O") AnnotationAssertion( "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3") AnnotationAssertion( "YECBIJXISLIIDS-UHFFFAOYSA-N") AnnotationAssertion( "285.38414") AnnotationAssertion( "285.18411") AnnotationAssertion( "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:269019") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-84-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-84-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-84-9") AnnotationAssertion( "DrugBank:DB06691") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2331") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:877512") AnnotationAssertion( "HMDB:HMDB0015639") AnnotationAssertion( "KEGG:C11798") AnnotationAssertion( "KEGG:D08183") AnnotationAssertion( "LINCS:LSM-4206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24316866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24813183") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:269019") AnnotationAssertion( "Wikipedia:Pyrilamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mepyramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-methoxybenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-1,2-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyrilamine") AnnotationAssertion(Annotation( "ChemIDplus") "pyranisamine") AnnotationAssertion( "CHEBI:6762") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mepyramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (merbromin) AnnotationAssertion( "An organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions.") AnnotationAssertion( "0") AnnotationAssertion( "C20H8Br2HgNa2O6") AnnotationAssertion( "C20H8Br2HgO6.2Na") AnnotationAssertion( "InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3") AnnotationAssertion( "SQFDQLBYJKFDDO-UHFFFAOYSA-K") AnnotationAssertion( "750.660") AnnotationAssertion( "749.81895") AnnotationAssertion( "C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br.[Na+].[Na+]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129-16-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:129-16-8") AnnotationAssertion( "KEGG:D00861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11141371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12974562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1692875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18061533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26177225") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4433132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4971331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6177466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:88168") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9979863") AnnotationAssertion( "Wikipedia:Merbromin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl](hydroxy)mercury") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,7-Dibromo-4-hydroxymercurifluoresceine disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Disodium 2',7'-dibromo-4'-(hydroxymercury)fluorescein") AnnotationAssertion(Annotation( "KEGG_DRUG") "Mercurochrome") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "merbromina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "merbromine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "merbrominum") AnnotationAssertion( "CHEBI:6763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "merbromin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mesalamine) AnnotationAssertion( "A monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C7H7NO3") AnnotationAssertion( "InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)") AnnotationAssertion( "KBOPZPXVLCULAV-UHFFFAOYSA-N") AnnotationAssertion( "153.13540") AnnotationAssertion( "153.04259") AnnotationAssertion( "Nc1ccc(O)c(c1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2090421") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89-57-6") AnnotationAssertion( "DrugBank:DB00244") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1710") AnnotationAssertion( "HMDB:HMDB0014389") AnnotationAssertion( "KEGG:D00377") AnnotationAssertion( "LINCS:LSM-5427") AnnotationAssertion( "MetaCyc:CPD-12711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10648473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22304735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22648999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23137838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23146664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23302220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2090421") AnnotationAssertion( "Wikipedia:Mesalamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-2-hydroxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-carboxy-4-hydroxyaniline") AnnotationAssertion(Annotation( "ChemIDplus") "5-ASA") AnnotationAssertion(Annotation( "ChemIDplus") "5-Aminosalicylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Asacol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Asacolitin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Canasa") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Claversal") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fisalamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Iialda") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lixacol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Mesalazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mesasal") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Pentasa") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Rowasa") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Salofalk") AnnotationAssertion(Annotation( "ChemIDplus") "m-Aminosalicylic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mesalazina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "mesalazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mesalazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mesalazinum") AnnotationAssertion(Annotation( "ChEBI") "p-Aminosalicylsaeure") AnnotationAssertion( "CHEBI:6775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesalamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mesoridazine) AnnotationAssertion( "A phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2OS2") AnnotationAssertion( "InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3") AnnotationAssertion( "SLVMESMUVMCQIY-UHFFFAOYSA-N") AnnotationAssertion( "386.57400") AnnotationAssertion( "386.14866") AnnotationAssertion( "CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O") AnnotationAssertion( "CHEBI:248004") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5588-33-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5588-33-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5588-33-0") AnnotationAssertion( "DrugBank:DB00933") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1712") AnnotationAssertion( "KEGG:C07143") AnnotationAssertion( "KEGG:D02671") AnnotationAssertion( "LINCS:LSM-1329") AnnotationAssertion( "Patent:US3084161") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1033986") AnnotationAssertion( "Wikipedia:Mesoridazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mesoridazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine") AnnotationAssertion(Annotation( "ChEMBL") "2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine") AnnotationAssertion(Annotation( "ChEMBL") "TPS-23") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mesoridazina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mesoridazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mesoridazinum") AnnotationAssertion(Annotation( "ChemIDplus") "thioridazine thiomethyl sulfoxide") AnnotationAssertion(Annotation( "ChemIDplus") "thioridazine-2-sulfoxide") AnnotationAssertion( "CHEBI:6780") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mesoridazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mestranol) AnnotationAssertion( "A terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26O2") AnnotationAssertion( "InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1") AnnotationAssertion( "IMSSROKUHAOUJS-MJCUULBUSA-N") AnnotationAssertion( "310.42994") AnnotationAssertion( "310.19328") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2625905") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-33-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72-33-3") AnnotationAssertion( "DrugBank:DB01357") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1714") AnnotationAssertion( "HMDB:HMDB0015446") AnnotationAssertion( "KEGG:C07618") AnnotationAssertion( "KEGG:D00575") AnnotationAssertion( "LINCS:LSM-2693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12139060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16414683") AnnotationAssertion( "Patent:US2666769") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2625905") AnnotationAssertion( "Wikipedia:Mestranol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mestranol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene") AnnotationAssertion(Annotation( "ChEBI") "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-Methoxy-17alpha-ethynylestradiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Ethynylestradiol 3-methyl ether") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mestranol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mestranolum") AnnotationAssertion( "CHEBI:6784") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mestranol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metaproterenol) AnnotationAssertion( "0") AnnotationAssertion( "C11H17NO3") AnnotationAssertion( "InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3") AnnotationAssertion( "LMOINURANNBYCM-UHFFFAOYSA-N") AnnotationAssertion( "211.258") AnnotationAssertion( "211.12084") AnnotationAssertion( "CC(C)NCC(O)c1cc(O)cc(O)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:586-06-1") AnnotationAssertion( "HMDB:HMDB0014954") AnnotationAssertion( "KEGG:C07144") AnnotationAssertion( "KEGG:D08300") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metaproterenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metaproterenol polistirex") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orciprenaline") AnnotationAssertion( "CHEBI:6792") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metaproterenol") SubClassOf( ) # Class: (metaraminol) AnnotationAssertion( "A member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent , it is used in the treatment of hypotension.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1") AnnotationAssertion( "WXFIGDLSSYIKKV-RCOVLWMOSA-N") AnnotationAssertion( "167.20506") AnnotationAssertion( "167.09463") AnnotationAssertion( "C[C@H](N)[C@H](O)c1cccc(O)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3198820") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-49-9") AnnotationAssertion( "DrugBank:DB00610") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1721") AnnotationAssertion( "HMDB:HMDB0014748") AnnotationAssertion( "KEGG:C07146") AnnotationAssertion( "KEGG:D08192") AnnotationAssertion( "LINCS:LSM-6000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14163327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21629799") AnnotationAssertion( "Patent:CH162367") AnnotationAssertion( "Patent:GB353361") AnnotationAssertion( "Patent:GB396951") AnnotationAssertion( "Patent:US1948162") AnnotationAssertion( "Patent:US1951302") AnnotationAssertion( "Patent:US1995709") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3198820") AnnotationAssertion( "Wikipedia:Metaraminol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metaraminol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Erythro-metaraminol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(m-Hydroxyphenyl)-2-amino-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-Metaraminol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-1-(m-hydroxyphenyl)-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "3-Hydroxyphenylisopropanolamine") AnnotationAssertion(Annotation( "DrugBank") "Hydroxynorephedrine") AnnotationAssertion(Annotation( "DrugBank") "L-Metaraminol") AnnotationAssertion(Annotation( "ChEBI") "M-Hydroxy Norephedrine") AnnotationAssertion(Annotation( "DrugBank") "M-Hydroxyphenylpropanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(m-Hydroxyphenyl)-beta-aminopropanol") AnnotationAssertion(Annotation( "ChemIDplus") "m-Hydroxypropadrine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "metaraminol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metaraminol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metaraminolum") AnnotationAssertion( "CHEBI:6794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metaraminol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Metaxalone) AnnotationAssertion( "0") AnnotationAssertion( "C12H15NO3") AnnotationAssertion( "InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)") AnnotationAssertion( "IMWZZHHPURKASS-UHFFFAOYSA-N") AnnotationAssertion( "221.253") AnnotationAssertion( "221.10519") AnnotationAssertion( "Cc1cc(C)cc(OCC2CNC(=O)O2)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1665-48-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1722") AnnotationAssertion( "HMDB:HMDB0014798") AnnotationAssertion( "KEGG:C07934") AnnotationAssertion( "KEGG:D00773") AnnotationAssertion( "LINCS:LSM-1929") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metaxalone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "AHR 438") AnnotationAssertion(Annotation( "DrugCentral") "metaxalon") AnnotationAssertion(Annotation( "DrugCentral") "metazalone") AnnotationAssertion(Annotation( "DrugCentral") "metazolone") AnnotationAssertion(Annotation( "DrugCentral") "skelaxin") AnnotationAssertion(Annotation( "DrugCentral") "zorane") AnnotationAssertion( "CHEBI:6797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Metaxalone") SubClassOf( ) # Class: (metformin) AnnotationAssertion( "A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11N5") AnnotationAssertion( "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)") AnnotationAssertion( "XZWYZXLIPXDOLR-UHFFFAOYSA-N") AnnotationAssertion( "129.167") AnnotationAssertion( "129.10145") AnnotationAssertion( "CN(C)C(=N)NC(N)=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:657-24-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:657-24-9") AnnotationAssertion( "DrugBank:DB00331") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1725") AnnotationAssertion( "FooDB:FDB022739") AnnotationAssertion( "HMDB:HMDB0001921") AnnotationAssertion( "KEGG:C07151") AnnotationAssertion( "KEGG:D04966") AnnotationAssertion( "LINCS:LSM-4730") AnnotationAssertion( "PDBeChem:MF8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10900588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10999803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11012555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11126815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11192132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11257323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11544610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11772907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12086935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12406042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12436333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12630933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12909816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15261814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15606381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15650645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15717887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15932841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16294070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16520442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16941277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17062558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18212742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18608522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23077661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23540700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24428821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28919040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31208831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33191721") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606492") AnnotationAssertion( "Wikipedia:Metformin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyltriimidodicarbonic diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1-dimethylbiguanide") AnnotationAssertion(Annotation( "DrugBank") "LA 6023") AnnotationAssertion(Annotation( "ChemIDplus") "LA-6023") AnnotationAssertion(Annotation( "ChemIDplus") "N(1),N(1)-dimethylbiguanide") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethylbiguanide") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyldiguanide") AnnotationAssertion(Annotation( "DrugCentral") "N,N-dimethylguanylguanidine") AnnotationAssertion(Annotation( "IUPAC") "N,N-dimethylimidodicarbonimidic diamide") AnnotationAssertion(Annotation( "ChemIDplus") "dimethylbiguanide") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyldiguanide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metformin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metformina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metformine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metforminum") AnnotationAssertion( "CHEBI:6801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metformin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methacholine) AnnotationAssertion( "A quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H18NO2") AnnotationAssertion( "InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1") AnnotationAssertion( "NZWOPGCLSHLLPA-UHFFFAOYSA-N") AnnotationAssertion( "160.23406") AnnotationAssertion( "160.13321") AnnotationAssertion( "CC(C[N+](C)(C)C)OC(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1769932") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55-92-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55-92-5") AnnotationAssertion( "DrugBank:DB06709") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1726") AnnotationAssertion( "KEGG:C07471") AnnotationAssertion( "LINCS:LSM-6405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12128066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15275856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15694846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16477439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18775882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19589828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22826043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23429803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8124805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8420242") AnnotationAssertion( "Wikipedia:Methacholine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-acetyloxy-N,N,N-trimethylpropan-1-aminium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methacholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetyl-beta-methylcholine") AnnotationAssertion(Annotation( "ChemIDplus") "Acetylmethylcholine") AnnotationAssertion(Annotation( "ChEBI") "MCh") AnnotationAssertion( "CHEBI:6804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methacholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methacycline) AnnotationAssertion( "A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C22H22N2O8") AnnotationAssertion( "InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1") AnnotationAssertion( "MHIGBKBJSQVXNH-IWVLMIASSA-N") AnnotationAssertion( "442.41870") AnnotationAssertion( "442.13762") AnnotationAssertion( "[H][C@@]12[C@@H](O)[C@]3([H])C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:914-00-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:914-00-1") AnnotationAssertion( "DrugBank:DB00931") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1727") AnnotationAssertion( "KEGG:C07654") AnnotationAssertion( "KEGG:D04972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion( "Patent:US2984686") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2230316") AnnotationAssertion( "Wikipedia:Methacycline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "6-Methylene-5-hydroxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "6-Methylene-5-oxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "6-Methyleneoxytetracycline") AnnotationAssertion(Annotation( "ChemIDplus") "Methacyclinum") AnnotationAssertion(Annotation( "ChemIDplus") "Methylenecycline") AnnotationAssertion(Annotation( "ChemIDplus") "Rondomycin") AnnotationAssertion(Annotation( "ChemIDplus") "Tri-methacycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metaciclina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "metacycline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metacyclinum") AnnotationAssertion( "CHEBI:6805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methacycline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methadone) AnnotationAssertion( "A racemate comprising equimolar amounts of dextromethadone and levomethadone. It is a opioid analgesic which is used as a painkiller and as a substitute for heroin in the treatment of heroin addiction.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "309.453") AnnotationAssertion( "309.20926") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3213669") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-99-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-99-3") AnnotationAssertion( "Chemspider:3953") AnnotationAssertion( "DrugBank:DB00333") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1728") AnnotationAssertion( "HMDB:HMDB0014477") AnnotationAssertion( "KEGG:C07163") AnnotationAssertion( "KEGG:D08195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15106230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16097397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18628169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24117196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24157336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24489693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31262889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32302325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32530053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32564328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32586692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33323695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33428191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33432486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33454797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33475438") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2221454") AnnotationAssertion( "Wikipedia:Methadone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-6-(dimethylamino)-4,4-diphenylheptan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-methadone") AnnotationAssertion(Annotation( "IUPAC") "(6RS)-6-(dimethylamino)-4,4-diphenylheptan-3-one") AnnotationAssertion(Annotation( "ChEBI") "(RS)-methadone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dl-methadone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metadona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methadone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methadonum") AnnotationAssertion(Annotation( "ChEBI") "rac-6-dimethylamino-4,4-diphenyl-3-heptanone") AnnotationAssertion(Annotation( "ChEBI") "racemic methadone") AnnotationAssertion( "CHEBI:6807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methadone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methamphetamine) AnnotationAssertion( "A member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15N") AnnotationAssertion( "InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1") AnnotationAssertion( "MYWUZJCMWCOHBA-VIFPVBQESA-N") AnnotationAssertion( "149.23284") AnnotationAssertion( "149.12045") AnnotationAssertion( "CN[C@@H](C)Cc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2207147") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:537-46-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:537-46-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:537-46-2") AnnotationAssertion( "DrugBank:DB01577") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1732") AnnotationAssertion( "HMDB:HMDB0015517") AnnotationAssertion( "KEGG:C07164") AnnotationAssertion( "KEGG:D08187") AnnotationAssertion( "PDBeChem:B40") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11221576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11406298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11711870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11717374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11831503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11847428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11896153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11984857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14645148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14769818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15380623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15542728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15808793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18279499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18509037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18521756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18991860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18991862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19269222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19384581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19576287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19732271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24349338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25724762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26302754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26541330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26568405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26683901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26775284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26992824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27232669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2207147") AnnotationAssertion( "Wikipedia:Methamphetamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-methyl-1-phenylpropan-2-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methamphetamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(+)-(S)-N-alpha-dimethylphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-N,alpha-dimethylbenzeneethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "(alphaS)-N,alpha-dimethylbenzeneethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "d-1-phenyl-2-methylaminopropane") AnnotationAssertion(Annotation( "ChemIDplus") "d-N-methylamphetamine") AnnotationAssertion(Annotation( "ChemIDplus") "d-deoxyephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-desoxyephedrine") AnnotationAssertion(Annotation( "ChemIDplus") "d-phenylisopropylmethylamine") AnnotationAssertion(Annotation( "ChEBI") "dextromethamphetamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metamfetamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metamfetaminum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metanfetamina") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methyl-beta-phenylisopropylamine") AnnotationAssertion( "CHEBI:6809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methamphetamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methandrostenolone) AnnotationAssertion( "0") AnnotationAssertion( "C20H28O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1") AnnotationAssertion( "XWALNWXLMVGSFR-HLXURNFRSA-N") AnnotationAssertion( "300.436") AnnotationAssertion( "300.20893") AnnotationAssertion( "C[C@@]12[C@@]3([C@]([C@]4([C@@](CC3)(C)[C@@](CC4)(C)O)[H])(CCC1=CC(C=C2)=O)[H])[H]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72-63-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1734") AnnotationAssertion( "HMDB:HMDB0041925") AnnotationAssertion( "KEGG:D00389") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methandrostenolone") AnnotationAssertion(Annotation( "DrugCentral") "methandrostenolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DIANABOL (TN)") AnnotationAssertion(Annotation( "DrugCentral") "dehydromethyltestosterone") AnnotationAssertion(Annotation( "DrugCentral") "metanabol") AnnotationAssertion(Annotation( "DrugCentral") "metandienon") AnnotationAssertion(Annotation( "DrugCentral") "metandienonum") AnnotationAssertion(Annotation( "DrugCentral") "metandrostenolon") AnnotationAssertion(Annotation( "DrugCentral") "metandrostenolone") AnnotationAssertion(Annotation( "DrugCentral") "methandienone") AnnotationAssertion(Annotation( "DrugCentral") "methandrolone") AnnotationAssertion(Annotation( "DrugCentral") "methylboldenone") AnnotationAssertion( "CHEBI:6810") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methandrostenolone") SubClassOf( ) # Class: (clofarabine) AnnotationAssertion( "A purine nucleoside analogue consisting of a 6-amino-2-chloropurin-9-yl group attached to the 1beta position of 2'-deoxy-2'-fluoro-D-arabinofuranose. It is metabolized intracellularly to the active 5'-triphosphate metabolite, which inhibits DNA synthesisis and so stops the growth of cancer cells. Clofarabine is used as an antimetabolite antineoplastic agent in the treatment of relapsed or refractory acute lymphoblastic leukaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C10H11ClFN5O3") AnnotationAssertion( "InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1") AnnotationAssertion( "WDDPHFBMKLOVOX-AYQXTPAHSA-N") AnnotationAssertion( "303.67700") AnnotationAssertion( "303.05345") AnnotationAssertion( "Nc1nc(Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4882539") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123318-82-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:123318-82-1") AnnotationAssertion( "DrugBank:DB00631") AnnotationAssertion( "KEGG:D03546") AnnotationAssertion(Annotation( "ChEMBL") "PMID:19929004") AnnotationAssertion( "Wikipedia:Clofarabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-9H-purin-6-amine") AnnotationAssertion(Annotation( "ChEMBL") "clofarabine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol") AnnotationAssertion(Annotation( "ChEBI") "2-chloro-9-(2'-deoxy-2'-fluoro-beta-D-arabinofuranosyl)adenine") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-9-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)adenine") AnnotationAssertion(Annotation( "ChEBI") "CAFdA") AnnotationAssertion(Annotation( "ChEBI") "Cl-F-Ara-A") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clofarabina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "clofarabine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "clofarabinum") AnnotationAssertion( "CHEBI:681569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clofarabine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methantheline) AnnotationAssertion( "+1") AnnotationAssertion( "C21H26NO3") AnnotationAssertion( "InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1") AnnotationAssertion( "GZHFODJQISUKAY-UHFFFAOYSA-N") AnnotationAssertion( "340.437") AnnotationAssertion( "340.19072") AnnotationAssertion( "CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5818-17-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1736") AnnotationAssertion( "HMDB:HMDB0015075") AnnotationAssertion( "KEGG:C07849") AnnotationAssertion( "LINCS:LSM-2202") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methantheline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "banthine") AnnotationAssertion(Annotation( "DrugCentral") "methanthelin") AnnotationAssertion(Annotation( "DrugCentral") "methantheline bromide") AnnotationAssertion(Annotation( "DrugCentral") "methanthelinium") AnnotationAssertion( "CHEBI:6817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methantheline") SubClassOf( ) # Class: (doxapram) AnnotationAssertion( "A member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering.") AnnotationAssertion( "0") AnnotationAssertion( "C24H30N2O2") AnnotationAssertion( "InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3") AnnotationAssertion( "XFDJYSQDBULQSI-UHFFFAOYSA-N") AnnotationAssertion( "378.50720") AnnotationAssertion( "378.23073") AnnotationAssertion( "CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:628691") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:309-29-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:309-29-5") AnnotationAssertion( "DrugBank:DB00561") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:953") AnnotationAssertion( "KEGG:D07873") AnnotationAssertion( "LINCS:LSM-5058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19663568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20140700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25819170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26896538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4122029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4126096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:527638") AnnotationAssertion( "Patent:BE613734") AnnotationAssertion( "Patent:US3192206") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:628691") AnnotationAssertion( "VSDB:1819") AnnotationAssertion( "Wikipedia:Doxapram") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-ethyl-4-[2-(morpholin-4-yl)ethyl]-3,3-diphenylpyrrolidin-2-one") AnnotationAssertion(Annotation( "ChEMBL") "Doxapram") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-doxapram") AnnotationAssertion(Annotation( "ChemIDplus") "1-ethyl-4-(2-morpholinoethyl)-3,3-diphenyl-2-pyrrolidinone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "doxapram") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "doxapram") AnnotationAssertion( "CHEBI:681848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "doxapram") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (conivaptan) AnnotationAssertion( "The amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH).") AnnotationAssertion( "0") AnnotationAssertion( "C32H26N4O2") AnnotationAssertion( "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)") AnnotationAssertion( "IKENVDNFQMCRTR-UHFFFAOYSA-N") AnnotationAssertion( "498.57440") AnnotationAssertion( "498.20558") AnnotationAssertion( "Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8658375") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:210101-16-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:210101-16-9") AnnotationAssertion( "DrugBank:DB00872") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:732") AnnotationAssertion( "KEGG:D07748") AnnotationAssertion(Annotation( "ChEMBL") "PMID:20070106") AnnotationAssertion( "Wikipedia:Conivaptan") AnnotationAssertion(Annotation( "ChEMBL") "Conivaptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "conivaptan") AnnotationAssertion( "CHEBI:681850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "conivaptan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methapyrilene) AnnotationAssertion( "A member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19N3S") AnnotationAssertion( "InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3") AnnotationAssertion( "HNJJXZKZRAWDPF-UHFFFAOYSA-N") AnnotationAssertion( "261.38688") AnnotationAssertion( "261.12997") AnnotationAssertion( "CN(C)CCN(Cc1cccs1)c1ccccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:220729") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-80-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-80-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-80-5") AnnotationAssertion( "DrugBank:DB04819") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1738") AnnotationAssertion( "KEGG:C11114") AnnotationAssertion( "LINCS:LSM-5582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11137066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22015589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24486436") AnnotationAssertion( "Patent:US2581868") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:220729") AnnotationAssertion( "Wikipedia:Methapyrilene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methapyrilene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Histadyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Histadyl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lullamin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Lullamin") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine") AnnotationAssertion(Annotation( "IUPAC") "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Paradormalene") AnnotationAssertion(Annotation( "ChemIDplus") "Pyrathyn") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pyrathyn") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pyrinistab") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pyrinistol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rest-on") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Restryl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Semikon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sleepwell") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Thenylene") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Thionylan") AnnotationAssertion(Annotation( "ChEBI") "methypyrilene") AnnotationAssertion(Annotation( "ChemIDplus") "thenylpyramine") AnnotationAssertion( "CHEBI:6820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methapyrilene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methaqualone) AnnotationAssertion( "A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14N2O") AnnotationAssertion( "InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3") AnnotationAssertion( "JEYCTXHKTXCGPB-UHFFFAOYSA-N") AnnotationAssertion( "250.296") AnnotationAssertion( "250.11061") AnnotationAssertion( "N1(C=2C(=CC=CC2)C)C(C3=C(C=CC=C3)N=C1C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-44-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11672968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15846700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16566774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16861151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22019312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26056160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2701316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3397524") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metacualona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methaqualone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methaqualonum") AnnotationAssertion( "CHEBI:6821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methaqualone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methazolamide) AnnotationAssertion( "0") AnnotationAssertion( "C5H8N4O3S2") AnnotationAssertion( "InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+") AnnotationAssertion( "FLOSMHQXBMRNHR-QPJJXVBHSA-N") AnnotationAssertion( "236.274") AnnotationAssertion( "236.00378") AnnotationAssertion( "CC(=O)\\N=c1\\sc(nn1C)S(N)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:554-57-4") AnnotationAssertion( "KEGG:C07764") AnnotationAssertion( "KEGG:D00655") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methazolamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:6822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methazolamide") SubClassOf( ) SubClassOf( ) # Class: (methdilazine) AnnotationAssertion( "A phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20N2S") AnnotationAssertion( "InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3") AnnotationAssertion( "HTMIBDQKFHUPSX-UHFFFAOYSA-N") AnnotationAssertion( "296.432") AnnotationAssertion( "C1=CC=C2C(=C1)SC=3C(N2CC4CN(CC4)C)=CC=CC3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1982-37-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1982-37-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1982-37-2") AnnotationAssertion( "DrugBank:DB00902") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1742") AnnotationAssertion( "HMDB:HMDB0015038") AnnotationAssertion( "KEGG:C07175") AnnotationAssertion( "KEGG:D04979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14080889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14403486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15782943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19696152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19790517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2905130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4381504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8103345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8975609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9700532") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:31266") AnnotationAssertion( "Wikipedia:Methdilazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methdilazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "10-[(1-methyl-3-pyrrolidinyl)methyl]phenothiazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dilosyn") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "MJ 5022") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tacaryl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Tacazyl") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metdilazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methdilazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methdilazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methdilazinum") AnnotationAssertion( "CHEBI:6823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methdilazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexamethylenetetramine) AnnotationAssertion( "A polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12N4") AnnotationAssertion( "InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2") AnnotationAssertion( "VKYKSIONXSXAKP-UHFFFAOYSA-N") AnnotationAssertion( "140.18644") AnnotationAssertion( "140.10620") AnnotationAssertion( "C1N2CN3CN1CN(C2)C3") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2018") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-97-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-97-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3344") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:26964") AnnotationAssertion( "HMDB:HMDB0029598") AnnotationAssertion( "KEGG:D00393") AnnotationAssertion( "LINCS:LSM-5440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13186006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22365691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24641608") AnnotationAssertion( "Patent:US2762799") AnnotationAssertion( "Patent:US2762800") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2018") AnnotationAssertion( "Wikipedia:Methenamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3,5,7-tetraazaadamantane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "hexamethylenetetramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HMT") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HMTA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Hexamethylentetramin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Uritone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Urotropin") AnnotationAssertion(Annotation( "ChemIDplus") "hexamethylenamine") AnnotationAssertion(Annotation( "ChemIDplus") "hexamethylene tetramine") AnnotationAssertion(Annotation( "ChemIDplus") "hexamethylentetraminum") AnnotationAssertion(Annotation( "ChemIDplus") "hexamine") AnnotationAssertion(Annotation( "ChemIDplus") "hexaminum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metenamina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "methenamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methenamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methenaminum") AnnotationAssertion( "CHEBI:6824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexamethylenetetramine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methicillin) AnnotationAssertion( "A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2O6S") AnnotationAssertion( "InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1") AnnotationAssertion( "RJQXTJLFIWVMTO-TYNCELHUSA-N") AnnotationAssertion( "380.41500") AnnotationAssertion( "380.10421") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OC)cccc1OC)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:966227") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-32-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-32-5") AnnotationAssertion( "DrugBank:DB01603") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1744") AnnotationAssertion( "KEGG:C07177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11969119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24405901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24433925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26962156") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:966227") AnnotationAssertion( "Wikipedia:Meticillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2,6-dimethoxybenzamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methicillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "6beta-(2,6-dimethoxybenzamido)penicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meticilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meticillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meticilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "meticillinum") AnnotationAssertion( "CHEBI:6827") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methocarbamol) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-methocarbamol. A centrally acting skeletal muscle relaxant, it is used as an adjunct in the short-term symptomatic treatment of painful muscle spasm. The (R)-enantiomer is more active than the (S)-enantiomer.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:532-03-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:532-03-6") AnnotationAssertion( "DrugBank:DB00423") AnnotationAssertion( "HMDB:HMDB0014567") AnnotationAssertion( "KEGG:D00402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10467962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1491037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23023692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23859819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24459784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3224164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8046603") AnnotationAssertion( "Patent:US2770649") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1884446") AnnotationAssertion( "Wikipedia:Methocarbamol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-3-(o-methoxyphenoxy)-1,2-propanediol 1-carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-3-(o-methoxyphenoxy)propyl 1-carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-methoxyphenoxy)-1-glyceryl carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "3-(o-methoxyphenoxy)-1,2-propanediol 1-carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "3-(o-methoxyphenoxy)-2-hydroxypropyl carbamate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Delaxin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Myolaxene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Parabaxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Reflexyn") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Relestrid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Robamol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Robaxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Robinax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Romethocarb") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Tresortil") AnnotationAssertion(Annotation( "ChemIDplus") "glycerylguaiacolate carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "guaiacol glyceryl ether carbamate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methocarbamol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methocarbamolum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metocarbamol") AnnotationAssertion( "CHEBI:6832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methocarbamol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methotrimeprazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2OS") AnnotationAssertion( "InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1") AnnotationAssertion( "VRQVVMDWGGWHTJ-CQSZACIVSA-N") AnnotationAssertion( "328.47274") AnnotationAssertion( "328.16093") AnnotationAssertion( "COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:92434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-99-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-99-1") AnnotationAssertion( "DrugBank:DB01403") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1752") AnnotationAssertion( "HMDB:HMDB0015474") AnnotationAssertion( "KEGG:C07192") AnnotationAssertion( "KEGG:D00403") AnnotationAssertion( "KEGG:D06474") AnnotationAssertion( "LINCS:LSM-2778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11026079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11260766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15700129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:US2837518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:92434") AnnotationAssertion( "Wikipedia:Levomepromazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methotrimeprazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methoxytrimeprazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levomepromazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levomepromazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levomepromazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levomepromazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "levomepromazinum") AnnotationAssertion( "CHEBI:6838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methotrimeprazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxamine) AnnotationAssertion( "An amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine .") AnnotationAssertion( "0") AnnotationAssertion( "C11H17NO3") AnnotationAssertion( "InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3") AnnotationAssertion( "WJAJPNHVVFWKKL-UHFFFAOYSA-N") AnnotationAssertion( "211.258") AnnotationAssertion( "211.12084") AnnotationAssertion( "C1=C(C=CC(=C1C(O)C(C)N)OC)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:390-28-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:390-28-3") AnnotationAssertion( "KEGG:C07513") AnnotationAssertion( "KEGG:D08201") AnnotationAssertion( "LINCS:LSM-4423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24282936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26914134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28599629") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methoxamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "methoxamedrine") AnnotationAssertion(Annotation( "DrugCentral") "methoxamin") AnnotationAssertion( "CHEBI:6839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (maltitol) AnnotationAssertion( "An alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1") AnnotationAssertion( "VQHSOMBJVWLPSR-WUJBLJFYSA-N") AnnotationAssertion( "344.31240") AnnotationAssertion( "344.13186") AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:585-88-6") AnnotationAssertion( "GlyGen:G24381FI") AnnotationAssertion( "GlyTouCan:G24381FI") AnnotationAssertion( "HMDB:HMDB0002928") AnnotationAssertion( "KEGG:D04845") AnnotationAssertion( "MetaCyc:CPD-3609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15063216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20370946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20465435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21179684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21481716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21834103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21951305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22585934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89983") AnnotationAssertion( "Wikipedia:Maltitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-D-glucopyranosyl-(1->4)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,3,5,6-pentol") AnnotationAssertion(Annotation( "IUPAC") "4-O-alpha-D-glucopyranosyl-D-glucitol") AnnotationAssertion(Annotation( "ChemIDplus") "D-Maltitol") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/2,2,1/[h2122h][a2122h-1a_1-5]/1-2/a4-b1") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Glc-(1->4)-D-Glc-ol") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-Glcp-(1->4)-D-Glc-ol") AnnotationAssertion(Annotation( "ChEBI") "alpha-D-glucosyl-(1->4)-D-glucitol") AnnotationAssertion( "CHEBI:68428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "maltitol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methoxyflurane) AnnotationAssertion( "An ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl.") AnnotationAssertion( "0") AnnotationAssertion( "C3H4Cl2F2O") AnnotationAssertion( "InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3") AnnotationAssertion( "RFKMCNOHBTXSMU-UHFFFAOYSA-N") AnnotationAssertion( "164.96600") AnnotationAssertion( "163.96073") AnnotationAssertion( "COC(F)(F)C(Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-38-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-38-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-38-0") AnnotationAssertion( "DrugBank:DB01028") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1754") AnnotationAssertion( "HMDB:HMDB0015162") AnnotationAssertion( "KEGG:C07517") AnnotationAssertion( "KEGG:D00544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20466829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20809687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21216328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21294628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21495948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21884146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22510863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22925206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23279561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23615302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23810328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24370557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24628924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24644183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24743584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24743586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24888759") AnnotationAssertion( "Wikipedia:Methoxyflurane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dichloro-1,1-difluoro-1-methoxyethane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dichloro-1,1-difluoroethyl methyl ether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Methoflurane") AnnotationAssertion(Annotation( "HMDB") "Methoxyfluoran") AnnotationAssertion(Annotation( "HMDB") "Methoxyfluran") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyl 1,1-difluoro-2,2-dichloroethyl ether") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Penthrane") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methoxyflurane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methoxyflurane") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "methoxyfluranum") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "metoxiflurano") AnnotationAssertion( "CHEBI:6843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methoxyflurane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5,6,7,8-tetrahydrofolate(2-)) AnnotationAssertion( "A dicarboxylic acid anion arising from deprotonation of both carboxylic acid functions of 5,6,7,8-tetrahydrofolic acid; major structure at pH 7.3") AnnotationAssertion( "-2") AnnotationAssertion( "C19H21N7O6") AnnotationAssertion( "InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t11?,12-/m0/s1") AnnotationAssertion( "MSTNYGQPCMXVAQ-KIYNQFGBSA-L") AnnotationAssertion( "443.41330") AnnotationAssertion( "443.15643") AnnotationAssertion( "Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)Nc2c(=O)[nH]1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21098913") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "5,6,7,8-tetrahydrofolate") AnnotationAssertion( "CHEBI:68437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5,6,7,8-tetrahydrofolate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (azole) AnnotationAssertion( "Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen.") AnnotationAssertion( "Wikipedia:Azole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azoles") AnnotationAssertion( "CHEBI:68452") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azole") SubClassOf( ) SubClassOf( ) # Class: (Methsuximide) AnnotationAssertion( "0") AnnotationAssertion( "C12H13NO2") AnnotationAssertion( "InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3") AnnotationAssertion( "AJXPJJZHWIXJCJ-UHFFFAOYSA-N") AnnotationAssertion( "203.238") AnnotationAssertion( "203.09463") AnnotationAssertion( "CC1(C(=O)N(C(C1)=O)C)C2=CC=CC=C2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-41-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1758") AnnotationAssertion( "HMDB:HMDB0015611") AnnotationAssertion( "KEGG:D00404") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methsuximide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Mesuximide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Celontin (TN)") AnnotationAssertion(Annotation( "DrugCentral") "celontin") AnnotationAssertion(Annotation( "DrugCentral") "mesuximid") AnnotationAssertion(Annotation( "DrugCentral") "mesuximide") AnnotationAssertion(Annotation( "DrugCentral") "mesuximidum") AnnotationAssertion(Annotation( "DrugCentral") "methsuximid") AnnotationAssertion(Annotation( "DrugCentral") "racemic methsuximide") AnnotationAssertion( "CHEBI:6846") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methsuximide") SubClassOf( ) # Class: (Methyclothiazide) AnnotationAssertion( "0") AnnotationAssertion( "C9H11Cl2N3O4S2") AnnotationAssertion( "InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)") AnnotationAssertion( "CESYKOGBSMNBPD-UHFFFAOYSA-N") AnnotationAssertion( "360.240") AnnotationAssertion( "358.95680") AnnotationAssertion( "CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135-07-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1759") AnnotationAssertion( "HMDB:HMDB0014377") AnnotationAssertion( "KEGG:C07765") AnnotationAssertion( "KEGG:D00656") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methyclothiazide") AnnotationAssertion(Annotation( "DrugCentral") "methyclothiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "enduron") AnnotationAssertion(Annotation( "DrugCentral") "methychlothiazide") AnnotationAssertion(Annotation( "DrugCentral") "methyclothiazid") AnnotationAssertion( "CHEBI:6847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methyclothiazide") SubClassOf( ) # Class: (pyrimidine deoxyribonucleoside) AnnotationAssertion( "A deoxyribonucleoside containing a pyrimidine base.") AnnotationAssertion( "MetaCyc:Pyrimidine-Deoxyribonucleosides") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine deoxyribonucleosides") AnnotationAssertion( "CHEBI:68472") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine deoxyribonucleoside") SubClassOf( ) SubClassOf( ) # Class: (everolimus) AnnotationAssertion( "A macrocyclic lactone that is rapamycin in which the hydroxy group attached to the cyclohexyl moiety has been converted into the corresponding 2-hydroxyethyl ether. It is an immunosuppressant and antineoplastic agent.") AnnotationAssertion( "0") AnnotationAssertion( "C53H83NO14") AnnotationAssertion( "InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1") AnnotationAssertion( "HKVAMNSJSFKALM-GKUWKFKPSA-N") AnnotationAssertion( "958.22440") AnnotationAssertion( "957.58136") AnnotationAssertion( "[H][C@]1(CC[C@@H](OCCO)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:159351-69-6") AnnotationAssertion( "Chemspider:21106307") AnnotationAssertion( "DrugBank:DB01590") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1118") AnnotationAssertion( "HMDB:HMDB0015529") AnnotationAssertion( "KEGG:D02714") AnnotationAssertion( "LINCS:LSM-43172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22363408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22404500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22461124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22683823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22967800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22969095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22983698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22986894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31478889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33640871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33986025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33998365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34018490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34225066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34242751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34253597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34299359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34467233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34491881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34527569") AnnotationAssertion( "Patent:CN102138903") AnnotationAssertion( "Patent:RU2008143550") AnnotationAssertion( "Patent:WO2012066502") AnnotationAssertion( "Wikipedia:Everolimus") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone") AnnotationAssertion(Annotation( "ChemIDplus") "Everolimus") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-1,18-dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone") AnnotationAssertion(Annotation( "ChemIDplus") "40-O-(2-hydroxyethyl)-rapamycin") AnnotationAssertion(Annotation( "ChemIDplus") "42-O-(2-hydroxyethyl)rapamycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Afinitor") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Afinitor Disperz") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Certican") AnnotationAssertion(Annotation( "ChemIDplus") "RAD 001") AnnotationAssertion(Annotation( "ChemIDplus") "RAD001") AnnotationAssertion(Annotation( "ChemIDplus") "SDZ RAD") AnnotationAssertion(Annotation( "ChemIDplus") "SDZ-RAD") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Votubia") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Xience V") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zortress") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "everolimus") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "everolimusum") AnnotationAssertion( "CHEBI:68478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "everolimus") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mTOR inhibitor) AnnotationAssertion( "A protein kinase inhibitor of the mammalian target of rapamycin (mTOR), a protein that regulates cell growth, cell proliferation, cell motility, cell survival, protein synthesis and transcription. mTOR inhibitors are used to prevent transplant rejection and in treatment of cancer.") AnnotationAssertion( "Wikipedia:MTOR_inhibitors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mTOR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mammalian target of rapamycin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mammalian target of rapamycin inhibitors") AnnotationAssertion( "CHEBI:68481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mTOR inhibitor") SubClassOf( ) # Class: (apoptosis inhibitor) AnnotationAssertion( "Any substance that inhibits the process of apoptosis (programmed cell death) in multi-celled organisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Type I cell-death inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Type I cell-death inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Type I programmed cell-death inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Type I programmed cell-death inhibitors") AnnotationAssertion(Annotation( "ChEBI") "apoptosis inhibitors") AnnotationAssertion( "CHEBI:68494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apoptosis inhibitor") SubClassOf( ) SubClassOf( ) # Class: (apoptosis inducer) AnnotationAssertion( "Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Type I cell-death inducer") AnnotationAssertion(Annotation( "ChEBI") "Type I cell-death inducers") AnnotationAssertion(Annotation( "ChEBI") "Type I programmed cell-death inducer") AnnotationAssertion(Annotation( "ChEBI") "Type I programmed cell-death inducers") AnnotationAssertion(Annotation( "ChEBI") "apoptosis inducers") AnnotationAssertion( "CHEBI:68495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apoptosis inducer") SubClassOf( ) # Class: (enzalutamide) AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C21H16F4N4O2S") AnnotationAssertion( "InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)") AnnotationAssertion( "WXCXUHSOUPDCQV-UHFFFAOYSA-N") AnnotationAssertion( "464.43600") AnnotationAssertion( "464.09301") AnnotationAssertion( "CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:915087-33-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4628") AnnotationAssertion( "LINCS:LSM-6254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21986558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22101903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22113551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22162475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22229405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22258374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22266222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22373838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22393799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22429837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22472508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22516457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22710436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22815001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22845410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22852027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22894553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22956944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22985411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22987974") AnnotationAssertion( "Patent:US2007254933") AnnotationAssertion( "Patent:WO2006124118") AnnotationAssertion( "Patent:WO2011106570") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11718700") AnnotationAssertion( "Wikipedia:Enzalutamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MDV 3100") AnnotationAssertion(Annotation( "ChemIDplus") "MDV-3100") AnnotationAssertion(Annotation( "ChemIDplus") "MDV3100") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "XTANDI") AnnotationAssertion( "CHEBI:68534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "enzalutamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teriflunomide) AnnotationAssertion( "An enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C12H9F3N2O2") AnnotationAssertion( "InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-") AnnotationAssertion( "UTNUDOFZCWSZMS-YFHOEESVSA-N") AnnotationAssertion( "270.20730") AnnotationAssertion( "270.06161") AnnotationAssertion( "C\\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:163451-81-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:163451-81-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4634") AnnotationAssertion( "KEGG:D10172") AnnotationAssertion( "PDBeChem:A26") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20880295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21349677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21367665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21425264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21625416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21991951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22012334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22052362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22148963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22229697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22278631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22307384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22398660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22426573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22622860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22673950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22723573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22766059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22784880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22796174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22965070") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6655982") AnnotationAssertion( "Wikipedia:Teriflunomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-2-cyano-alpha,alpha,alpha-trifluoro-3-hydroxy-p-crotonotoluidide") AnnotationAssertion(Annotation( "ChemIDplus") "A 77-1726") AnnotationAssertion(Annotation( "ChemIDplus") "A 771726") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Aubagio") AnnotationAssertion(Annotation( "ChemIDplus") "HMR 1726") AnnotationAssertion(Annotation( "ChemIDplus") "HMR1726") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teriflunomida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "teriflunomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teriflunomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teriflunomidum") AnnotationAssertion( "CHEBI:68540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teriflunomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor) AnnotationAssertion( "An EC 1.3.98.* (oxidoreductase acting on CH-CH group of donors, with other, known, acceptors) inhibitor that interferes with the action of dihydroorotate oxidase (fumarate), EC 1.3.98.1 (formerly EC 1.3.3.1).") AnnotationAssertion( "Wikipedia:Dihydroorotate_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:fumarate oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:fumarate oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHODH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHODH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.1 (dihydroorotate oxidase (fumarate)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.1 (dihydroorotate oxidase (fumarate)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate oxidase (fumarate) (EC 1.3.98.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate oxidase (fumarate) (EC 1.3.98.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate oxidase (fumarate) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate oxidase (fumarate) inhibitors") AnnotationAssertion( "CHEBI:68542") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor") SubClassOf( ) # Class: (pyrimidine synthesis inhibitor) AnnotationAssertion( "A pathway inhibitor that inhibits the synthesis of pyrimidine.") AnnotationAssertion( "Wikipedia:Pyrimidine_metabolism") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine synthesis inhibitors") AnnotationAssertion( "CHEBI:68543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine synthesis inhibitor") SubClassOf( ) # Class: (linaclotide) AnnotationAssertion( "A fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation.") AnnotationAssertion( "0") AnnotationAssertion( "C59H79N15O21S6") AnnotationAssertion( "InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1") AnnotationAssertion( "KXGCNMMJRFDFNR-WDRJZQOASA-N") AnnotationAssertion( "1526.73600") AnnotationAssertion( "1525.38992") AnnotationAssertion( "[H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:851199-59-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:851199-59-2") AnnotationAssertion( "KEGG:D09355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19706070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20307554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20377786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20560145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20863829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21185863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21205879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21382586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21446888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21651347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21830967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22045908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22149576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22462039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22553939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22807692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22918691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22986437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22986440") AnnotationAssertion( "Patent:MX2012001660") AnnotationAssertion( "Patent:WO2012021715") AnnotationAssertion( "Wikipedia:Linaclotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr (disulfide bridge: 1-6; 2-10; 5-13)") AnnotationAssertion(Annotation( "ChemIDplus") "L-cysteinyl-L-cysteinyl-L-alpha-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine cyclic (1->6),(2->10),(5->13)-tris(disulfide)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Linzess") AnnotationAssertion( "CHEBI:68551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linaclotide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (guanylate cyclase 2C agonist) AnnotationAssertion( "An agonist that selectively binds to and activates guanylate cyclase 2C receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GC-C agonist") AnnotationAssertion(Annotation( "ChEBI") "GC-C agonists") AnnotationAssertion(Annotation( "ChEBI") "guanylate cyclase 2C agonists") AnnotationAssertion( "CHEBI:68553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanylate cyclase 2C agonist") SubClassOf( ) # Class: (deferiprone) AnnotationAssertion( "A member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C7H9NO2") AnnotationAssertion( "InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3") AnnotationAssertion( "TZXKOCQBRNJULO-UHFFFAOYSA-N") AnnotationAssertion( "139.15190") AnnotationAssertion( "139.06333") AnnotationAssertion( "Cc1c(O)c(=O)ccn1C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1447108") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:30652-11-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:30652-11-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4188") AnnotationAssertion( "KEGG:D07416") AnnotationAssertion( "LINCS:LSM-36972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21853518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22025507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22034002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22130677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22171759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22277065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22454828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22457166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22468647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22565013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22572843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22579919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22621771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22622672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22664119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22759897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22850524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22943064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22978744") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1447108") AnnotationAssertion( "Wikipedia:Deferiprone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-hydroxy-1,2-dimethylpyridin-4(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dimethyl-3-hydroxypyrid-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "3-Hydroxy-1,2-dimethyl-4(1H)-pyridone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Ferriprox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "deferiprone") AnnotationAssertion( "CHEBI:68554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deferiprone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icatibant) AnnotationAssertion( "A ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients.") AnnotationAssertion( "0") AnnotationAssertion( "C59H89N19O13S") AnnotationAssertion( "InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1") AnnotationAssertion( "QURWXBZNHXJZBE-SKXRKSCCSA-N") AnnotationAssertion( "1304.526") AnnotationAssertion( "1303.66080") AnnotationAssertion( "N1(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(N)=N)=O)[C@@H](CCC1)C(N2C[C@@H](C[C@H]2C(NCC(N[C@H](C(N[C@H](C(N3CC=4C(C[C@@H]3C(N5[C@@H](C[C@]6([C@@]5(CCCC6)[H])[H])C(N[C@H](C(O)=O)CCCNC(N)=N)=O)=O)=CC=CC4)=O)CO)=O)CC7=CC=CS7)=O)=O)O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:130308-48-4") AnnotationAssertion( "DrugBank:DB06196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21959973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22142018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22386830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22434085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22435954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22519593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22522852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22577166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22577920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22584193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22686628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22691903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22797560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22904641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22936825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22958093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22970904") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8185933") AnnotationAssertion( "Wikipedia:Icatibant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-({[(2S,3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-[2-({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}carbonyl)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)acetamido]-3-(thiophen-2-yl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-carbamimidamidopentanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-L-arginine") AnnotationAssertion(Annotation( "ChEBI") "H-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg-OH") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "icatibant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "icatibant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "icatibanto") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "icatibantum") AnnotationAssertion( "CHEBI:68556") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icatibant") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bradykinin receptor antagonist) AnnotationAssertion( "An antagonist at the bradykinin receptor.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bradykinin receptor antagonists") AnnotationAssertion( "CHEBI:68557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bradykinin receptor antagonist") SubClassOf( ) # Class: (ticagrelor) AnnotationAssertion( "A triazolopyrimidine that is an adenosine isostere; the cyclopentane ring is similar to ribose and the nitrogen-rich [1,2,3]triazolo[4,5-d]pyrimidine moiety resembles the nucleobase adenine. A platelet aggregation inhibitor which is used for prevention of thromboembolic events in patients with acute coronary syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C23H28F2N6O4S") AnnotationAssertion( "InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1") AnnotationAssertion( "OEKWJQXRCDYSHL-FNOIDJSQSA-N") AnnotationAssertion( "522.56800") AnnotationAssertion( "522.18608") AnnotationAssertion( "CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:274693-27-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4184") AnnotationAssertion( "HMDB:HMDB0015702") AnnotationAssertion( "KEGG:D09017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22991347") AnnotationAssertion( "Patent:WO2012085665") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15468079") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol") AnnotationAssertion(Annotation( "ChemIDplus") "AZD 6140") AnnotationAssertion(Annotation( "ChemIDplus") "AZD-6140") AnnotationAssertion(Annotation( "ChemIDplus") "AZD6140") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Brilinta") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ticagrelor") AnnotationAssertion( "CHEBI:68558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ticagrelor") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acetyltyrosine) AnnotationAssertion( "An N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H13NO4") AnnotationAssertion( "InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)") AnnotationAssertion( "CAHKINHBCWCHCF-UHFFFAOYSA-N") AnnotationAssertion( "223.22520") AnnotationAssertion( "223.08446") AnnotationAssertion( "CC(=O)NC(Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion( "HMDB:HMDB0000866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3206104") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyltyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "N-acetyl-4-hydroxyphenylalanine") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-DL-tyrosine") AnnotationAssertion( "CHEBI:68561") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acetyltyrosine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (P2Y12 receptor antagonist) AnnotationAssertion( "An antagonist at the P2Y12 receptor") AnnotationAssertion( "Wikipedia:P2Y12") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ADP receptor subtype P2Y12 antagonist") AnnotationAssertion(Annotation( "ChEBI") "ADP receptor subtype P2Y12 antagonists") AnnotationAssertion(Annotation( "ChEBI") "P2Y12 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "purinergic receptor subtype P2Y12 antagonist") AnnotationAssertion(Annotation( "ChEBI") "purinergic receptor subtype P2Y12 antagonists") AnnotationAssertion( "CHEBI:68563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "P2Y12 receptor antagonist") SubClassOf( ) # Class: (indacaterol(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H29N2O3") AnnotationAssertion( "InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1") AnnotationAssertion( "QZZUEBNBZAPZLX-QFIPXVFZSA-O") AnnotationAssertion( "393.49870") AnnotationAssertion( "393.21727") AnnotationAssertion( "CCc1cc2CC(Cc2cc1CC)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,6-diethyl-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]indan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "indacaterol cation") AnnotationAssertion( "CHEBI:68574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indacaterol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indacaterol) AnnotationAssertion( "A monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease.") AnnotationAssertion( "0") AnnotationAssertion( "C24H28N2O3") AnnotationAssertion( "InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1") AnnotationAssertion( "QZZUEBNBZAPZLX-QFIPXVFZSA-N") AnnotationAssertion( "392.49070") AnnotationAssertion( "392.20999") AnnotationAssertion( "CCc1cc2CC(Cc2cc1CC)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:312753-06-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:312753-06-3") AnnotationAssertion( "DrugBank:DB05039") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4183") AnnotationAssertion( "HMDB:HMDB0015608") AnnotationAssertion( "KEGG:D09318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22035851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22119310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22122202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22419862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22452977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22471750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22483398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22499359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22544891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22573707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22578206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22583463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22611179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22648561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22682643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22726538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22732017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22848154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22932315") AnnotationAssertion( "Patent:WO2005123684") AnnotationAssertion( "Patent:WO2006128675") AnnotationAssertion( "Patent:WO2010114472") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10392427") AnnotationAssertion( "Wikipedia:Indacaterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-(2-(5,6-Diethylindan-2-ylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "QAB 149") AnnotationAssertion(Annotation( "ChemIDplus") "QAB-149") AnnotationAssertion(Annotation( "ChemIDplus") "QAB149") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "indacaterol") AnnotationAssertion( "CHEBI:68575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indacaterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rivaroxaban) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-chlorothiophene-2-carboxylic acid with the amino group of 4-{4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl}morpholin-3-one. An anticoagulant used for prophylaxis of venous thromboembolism in patients with knee or hip replacement surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18ClN3O5S") AnnotationAssertion( "InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1") AnnotationAssertion( "KGFYHTZWPPHNLQ-AWEZNQCLSA-N") AnnotationAssertion( "435.880") AnnotationAssertion( "435.06557") AnnotationAssertion( "O1CC(N(CC1)C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(C=4SC(=CC4)Cl)=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:366789-02-8") AnnotationAssertion( "DrugBank:DB06228") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4182") AnnotationAssertion( "KEGG:D07086") AnnotationAssertion( "LINCS:LSM-5499") AnnotationAssertion( "PDBeChem:RIV") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7292653") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22042412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22173426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22187012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22242932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22272729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22372178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22387577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22533680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22542983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22651881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22664783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22701330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22777255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22800431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22811404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22871192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22884545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22932305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22958812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23006523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23014816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30653475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31784708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32002769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32023227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32223113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32223511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32252075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32265542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32279215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32296145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32382756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32519800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32548552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32548556") AnnotationAssertion( "Patent:EP1685841") AnnotationAssertion( "Patent:US2005182055") AnnotationAssertion( "Patent:US2007026065") AnnotationAssertion( "Patent:US2009036504") AnnotationAssertion( "Patent:US2010151011") AnnotationAssertion( "Patent:US2011034453") AnnotationAssertion( "Patent:US2011112083") AnnotationAssertion( "Patent:US2011152266") AnnotationAssertion( "Patent:US2011288294") AnnotationAssertion( "Patent:US7816355") AnnotationAssertion( "Patent:WO2004060887") AnnotationAssertion( "Patent:WO2005068456") AnnotationAssertion( "Patent:WO2008140220") AnnotationAssertion( "Patent:WO2011080341") AnnotationAssertion( "Patent:WO2012035057") AnnotationAssertion( "Patent:WO2012051692") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10206739") AnnotationAssertion( "Wikipedia:Rivaroxaban") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BAY 59-7939") AnnotationAssertion(Annotation( "ChemIDplus") "BAY59-7939") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Xarelto") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rivaroxaban") AnnotationAssertion( "CHEBI:68579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rivaroxaban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.21.6 (coagulation factor Xa) inhibitor) AnnotationAssertion( "An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of coagulation factor Xa (EC 3.4.21.6).") AnnotationAssertion( "Wikipedia:Factor_Xa_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.6 (coagulation factor Xa) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Stuart factor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Stuart factor inhibitors") AnnotationAssertion(Annotation( "ChEBI") "activated Stuart-Prower factor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "activated Stuart-Prower factor inhibitors") AnnotationAssertion(Annotation( "ChEBI") "activated blood-coagulation factor X inhibitor") AnnotationAssertion(Annotation( "ChEBI") "activated blood-coagulation factor X inhibitors") AnnotationAssertion(Annotation( "ChEBI") "activated factor X inhibitor") AnnotationAssertion(Annotation( "ChEBI") "activated factor X inhibitors") AnnotationAssertion(Annotation( "ChEBI") "autoprothrombin C inhibitor") AnnotationAssertion(Annotation( "ChEBI") "autoprothrombin C inhibitors") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor Xa (EC 3.4.21.6) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor Xa (EC 3.4.21.6) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor Xa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor Xa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "factor Xa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "factor Xa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "plasma thromboplastin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "plasma thromboplastin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prothrombase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prothrombase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prothrombinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prothrombinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thrombokinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thrombokinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thromboplastin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thromboplastin inhibitors") AnnotationAssertion( "CHEBI:68581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.21.6 (coagulation factor Xa) inhibitor") SubClassOf( ) # Class: (ezogabine) AnnotationAssertion( "A substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18FN3O2") AnnotationAssertion( "InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)") AnnotationAssertion( "PCOBBVZJEWWZFR-UHFFFAOYSA-N") AnnotationAssertion( "303.33140") AnnotationAssertion( "303.13830") AnnotationAssertion( "CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150812-12-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:150812-12-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4181") AnnotationAssertion( "KEGG:C13826") AnnotationAssertion( "KEGG:D09569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22991134") AnnotationAssertion( "Patent:US2002015730") AnnotationAssertion( "Patent:US2002111379") AnnotationAssertion( "Patent:US2002183395") AnnotationAssertion( "Patent:US2012053238") AnnotationAssertion( "Patent:US5384330") AnnotationAssertion( "Patent:US6348486") AnnotationAssertion( "Patent:WO2007090409") AnnotationAssertion( "Patent:WO2011012659") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8072099") AnnotationAssertion( "Wikipedia:Ezogabine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D-23129") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-23129") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl 2-amino-4-((p-fluorobenzyl)amino)carbanilate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Potiga") AnnotationAssertion(Annotation( "ChEBI") "ethyl {2-amino-4-[(4-fluorobenzyl)amino]phenyl}carbamate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "retigabine") AnnotationAssertion( "CHEBI:68584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ezogabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fidaxomicin) AnnotationAssertion( "An 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections.") AnnotationAssertion( "0") AnnotationAssertion( "C52H74Cl2O18") AnnotationAssertion( "InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1") AnnotationAssertion( "ZVGNESXIJDCBKN-KFGPIHIUSA-N") AnnotationAssertion( "1058.03900") AnnotationAssertion( "1056.42522") AnnotationAssertion( "CC[C@H]1\\C=C(C)\\[C@@H](O)C\\C=C\\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\\C(=O)OC(C\\C=C(C)\\C=C(C)\\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:873857-62-6") AnnotationAssertion( "KEGG:D09394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20509714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22156854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22260856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22318930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22384450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22508299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22523271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22610025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22702523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22708825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22752871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22865382") AnnotationAssertion( "Patent:US2008269145") AnnotationAssertion( "Patent:WO2006085838") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12687773") AnnotationAssertion( "Wikipedia:Fidaxomicin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dificid") AnnotationAssertion(Annotation( "ChemIDplus") "Lipiarmicin") AnnotationAssertion(Annotation( "ChemIDplus") "Lipiarmycin") AnnotationAssertion(Annotation( "ChemIDplus") "OPT 80") AnnotationAssertion(Annotation( "ChemIDplus") "OPT-80") AnnotationAssertion(Annotation( "ChemIDplus") "PAR 101") AnnotationAssertion(Annotation( "ChemIDplus") "PAR-101") AnnotationAssertion(Annotation( "ChemIDplus") "Tiacumicin B") AnnotationAssertion( "CHEBI:68590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fidaxomicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (telaprevir) AnnotationAssertion( "An oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C36H53N7O6") AnnotationAssertion( "InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1") AnnotationAssertion( "BBAWEDCPNXPBQM-GDEBMMAJSA-N") AnnotationAssertion( "679.84930") AnnotationAssertion( "679.40573") AnnotationAssertion( "[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:402957-28-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:402957-28-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4173") AnnotationAssertion( "HMDB:HMDB0015616") AnnotationAssertion( "KEGG:D09012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20945948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21884670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21940388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22095516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22169996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22239508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22345334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22404758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22423262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22439668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22471376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22506260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22511937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22515133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22642697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22806681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22889114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22902721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22954756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion( "Patent:US2005197301") AnnotationAssertion( "Patent:US2006252698") AnnotationAssertion( "Patent:US2006276405") AnnotationAssertion( "Patent:US2006276407") AnnotationAssertion( "Patent:US2006281688") AnnotationAssertion( "Patent:US2007087973") AnnotationAssertion( "Patent:WO2005025517") AnnotationAssertion( "Patent:WO2006127289") AnnotationAssertion( "Patent:WO2011103932") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10511882") AnnotationAssertion( "Wikipedia:Telaprevir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,3aR,6aS)-(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Incivek") AnnotationAssertion(Annotation( "ChemIDplus") "VX 950") AnnotationAssertion(Annotation( "ChemIDplus") "VX-950") AnnotationAssertion( "CHEBI:68595") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telaprevir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rilpivirine(1+)) AnnotationAssertion( "An organic cation resulting from the addition of a proton to rilpivirine.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H19N6") AnnotationAssertion( "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/p+1/b4-3+") AnnotationAssertion( "YIBOMRUWOWDFLG-ONEGZZNKSA-O") AnnotationAssertion( "367.42650") AnnotationAssertion( "367.16657") AnnotationAssertion( "[H+].Cc1cc(\\C=C\\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rilpivirine cation") AnnotationAssertion( "CHEBI:68605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rilpivirine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rilpivirine) AnnotationAssertion( "An aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N6") AnnotationAssertion( "InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+") AnnotationAssertion( "YIBOMRUWOWDFLG-ONEGZZNKSA-N") AnnotationAssertion( "366.41850") AnnotationAssertion( "366.15929") AnnotationAssertion( "Cc1cc(\\C=C\\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:500287-72-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:500287-72-9") AnnotationAssertion( "DrugBank:DB08864") AnnotationAssertion( "HMDB:HMDB0061725") AnnotationAssertion( "KEGG:D09720") AnnotationAssertion( "PDBeChem:T27") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15771441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15771449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19048650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19249947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19328850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19548857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19678794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20160045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20438081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21308448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21373646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21763920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21763935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21763936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21902621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21997204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22024527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22067667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22096405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22209291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22257626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22293086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22343174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22406117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22430974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22504027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22519768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22555080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22567823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22570576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22664973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22729755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22842995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22921088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22951490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22955279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion( "Patent:US2008280849") AnnotationAssertion( "Patent:WO2004016581") AnnotationAssertion( "Patent:WO2004069812") AnnotationAssertion( "Patent:WO2006035067") AnnotationAssertion( "Patent:WO2006035068") AnnotationAssertion( "Patent:WO2006035069") AnnotationAssertion( "Patent:WO2007082922") AnnotationAssertion( "Patent:WO2007113254") AnnotationAssertion( "Patent:WO2009007441") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9952270") AnnotationAssertion( "Wikipedia:Rilpivirine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "4-{[4-({4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "TMC 278") AnnotationAssertion(Annotation( "ChemIDplus") "TMC278") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rilpivirine") AnnotationAssertion( "CHEBI:68606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rilpivirine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (linagliptin) AnnotationAssertion( "A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C25H28N8O2") AnnotationAssertion( "InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1") AnnotationAssertion( "LTXREWYXXSTFRX-QGZVFWFLSA-N") AnnotationAssertion( "472.54220") AnnotationAssertion( "472.23352") AnnotationAssertion( "CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:668270-12-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:668270-12-0") AnnotationAssertion( "KEGG:D09566") AnnotationAssertion( "PDBeChem:356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19476474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19552619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19732457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19771584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19777398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19947894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20086031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20160157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20497745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20538719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20637971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20875371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21053992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21059094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21084763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21114605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21205122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21306414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21340661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21352464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21410628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21443284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21543033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21603986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21642558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21672124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21680988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21681003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21701440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21714581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21723606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21752782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21781152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21803422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21913883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21916836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22022857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22143285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22145698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22149370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22177783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22198311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22217485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22234149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22242621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22268497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22318932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22340363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22346314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22356132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22420306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22440191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22482239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22498683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22541836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22568694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22587735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22651241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22691164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22748821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22761275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22761701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22804249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22816729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22879795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22913735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22939034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22974280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22986920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22997980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23033241") AnnotationAssertion( "Patent:EP1852108") AnnotationAssertion( "Patent:EP246874") AnnotationAssertion( "Patent:US2007259900") AnnotationAssertion( "Patent:US2012165525") AnnotationAssertion( "Patent:WO2004018468") AnnotationAssertion( "Patent:WO2006048427") AnnotationAssertion( "Patent:WO2009022008") AnnotationAssertion( "Patent:WO2010072776") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11300181") AnnotationAssertion( "Wikipedia:Linagliptin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methylquinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione") AnnotationAssertion(Annotation( "ChemIDplus") "BI 1356") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tradjenta") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "linagliptin") AnnotationAssertion( "CHEBI:68610") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "linagliptin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor) AnnotationAssertion( "An EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor that specifically inhibits dipeptidyl peptidase-4 (EC 3.4.14.5).") AnnotationAssertion( "CHEBI:76927") AnnotationAssertion( "Wikipedia:Dipeptidyl_peptidase-4_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DPP IV/CD26 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DPP IV/CD26 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DPP-4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DPP-4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Gly-Pro naphthylamidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Gly-Pro naphthylamidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "T cell triggering molecule Tp103 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "T cell triggering molecule Tp103 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "X-PDAP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "X-PDAP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "X-prolyl dipeptidyl aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "X-prolyl dipeptidyl aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Xaa-Pro-dipeptidyl-aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Xaa-Pro-dipeptidyl-aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amino acyl-prolyl dipeptidyl aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amino acyl-prolyl dipeptidyl aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl aminopeptidase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl aminopeptidase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl peptidase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl peptidase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl peptidase-4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-aminopeptidase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-aminopeptidase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidase IV (EC 3.4.14.5) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidase IV (EC 3.4.14.5) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycoprotein GP110 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycoprotein GP110 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycylproline aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycylproline aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycylprolyl aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycylprolyl aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycylprolyl dipeptidylaminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycylprolyl dipeptidylaminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leukocyte antigen CD26 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leukocyte antigen CD26 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lymphocyte antigen CD26 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lymphocyte antigen CD26 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pep X inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pep X inhibitors") AnnotationAssertion(Annotation( "ChEBI") "postproline dipeptidyl aminopeptidase IV inhibitor") AnnotationAssertion(Annotation( "ChEBI") "postproline dipeptidyl aminopeptidase IV inhibitors") AnnotationAssertion( "CHEBI:68612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor") SubClassOf( ) # Class: (aurothiomalate(2-)) AnnotationAssertion( "A C4-dicarboxylate which is a dianion obtained by the deprotonation of the two carboxy OH groups of aurothiomalic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "C4H3AuO4S") AnnotationAssertion( "InChI=1S/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-3") AnnotationAssertion( "XJHSMFDIQHVMCY-UHFFFAOYSA-K") AnnotationAssertion( "344.09600") AnnotationAssertion( "343.94287") AnnotationAssertion( "[O-]C(=O)CC(S[Au])C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aurothiomalate dianion") AnnotationAssertion( "CHEBI:68613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aurothiomalate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (boceprevir) AnnotationAssertion( "A synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C27H45N5O5") AnnotationAssertion( "InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1") AnnotationAssertion( "LHHCSNFAOIFYRV-DOVBMPENSA-N") AnnotationAssertion( "519.67670") AnnotationAssertion( "519.34207") AnnotationAssertion( "[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:394730-60-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:394730-60-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4172") AnnotationAssertion( "KEGG:D08876") AnnotationAssertion( "PDBeChem:HU5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18201776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19456105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20004570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20945949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21123164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21828346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22095516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22169996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22239501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22349607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22392426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22397560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22404758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22506260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22515132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22570678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22576324") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22799589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22975763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23001704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016967") AnnotationAssertion( "Patent:US2005249702") AnnotationAssertion( "Patent:US2006275366") AnnotationAssertion( "Patent:US2006276404") AnnotationAssertion( "Patent:US2006276406") AnnotationAssertion( "Patent:US2006276407") AnnotationAssertion( "Patent:US2006281688") AnnotationAssertion( "Patent:US2006281689") AnnotationAssertion( "Patent:US2007010431") AnnotationAssertion( "Patent:US2007021351") AnnotationAssertion( "Patent:US2007149459") AnnotationAssertion( "Patent:US2007287664") AnnotationAssertion( "Patent:WO2006130553") AnnotationAssertion( "Patent:WO2006130688") AnnotationAssertion( "Patent:WO2007092616") AnnotationAssertion( "Patent:WO2008073282") AnnotationAssertion( "Patent:WO2008076316") AnnotationAssertion( "Patent:WO2008079216") AnnotationAssertion( "Patent:WO2010117936") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10502086") AnnotationAssertion( "Wikipedia:Boceprevir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "SCH 503034") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Victrelis") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "boceprevir") AnnotationAssertion( "CHEBI:68621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "boceprevir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrazine(3-)) AnnotationAssertion( "An organosulfonate oxoanion which is also a monocarboxylic acid anion obtained by deprotonation of the sulfo and carboxy groups of tartrazine acid.") AnnotationAssertion( "-3") AnnotationAssertion( "C16H9N4O9S2") AnnotationAssertion( "InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-3/b18-17+") AnnotationAssertion( "RFKITWRHKUYMRJ-ISLYRVAYSA-K") AnnotationAssertion( "465.39400") AnnotationAssertion( "464.98274") AnnotationAssertion( "[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:68628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrazine(3-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrazine acid) AnnotationAssertion( "A pyrazoles which is pyrazole-3-carboxylic acid substituted by an oxo group at position 5, a 4-sulfophenyl group at position 1 and (4-sulfophenyl)diazenyl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12N4O9S2") AnnotationAssertion( "InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+") AnnotationAssertion( "RFKITWRHKUYMRJ-ISLYRVAYSA-N") AnnotationAssertion( "468.41800") AnnotationAssertion( "468.00457") AnnotationAssertion( "OC(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34175-08-1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:951071") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-oxo-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:68629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrazine acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor) AnnotationAssertion( "An EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of cytochrome P450 17-alpha-hydroxylase/C17,20-lyase (EC 1.14.99.9).") AnnotationAssertion( "Wikipedia:CYP17A1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "17-alpha-hydroxylase/C17,20-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "17-alpha-hydroxylase/C17,20-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "17alpha-hydroxylase-C17,20 lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "17alpha-hydroxylase-C17,20 lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CYP17 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYP17 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CYP17A1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYP17A1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P-45017alpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P-45017alpha inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 (P-45017alpha,lyase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 (P-45017alpha,lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 17-alpha-hydroxylase/C17,20-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 17-alpha-hydroxylase/C17,20-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome p450 XVIIA1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome p450 XVIIA1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-monooxygenase (EC 1.14.99.9) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-monooxygenase (EC 1.14.99.9) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alpha-monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alphahydroxylase/17,20 lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 17alphahydroxylase/17,20 lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid,NADPH--hemoprotein reductase:oxygen oxidoreductase (17alpha-hydroxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid,NADPH--hemoprotein reductase:oxygen oxidoreductase (17alpha-hydroxylating) inhibitors") AnnotationAssertion( "CHEBI:68640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor") SubClassOf( ) # Class: (abiraterone) AnnotationAssertion( "A 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H31NO") AnnotationAssertion( "InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1") AnnotationAssertion( "GZOSMCIZMLWJML-VJLLXTKPSA-N") AnnotationAssertion( "349.50900") AnnotationAssertion( "349.24056") AnnotationAssertion( "[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:154229-19-3") AnnotationAssertion( "PDBeChem:AER") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21093995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21239011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21242338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21326154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21612468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21729712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21743442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21807635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21808270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21857690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21864180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21864181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21864182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21878199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22002259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22170708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22266943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22331349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22373884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22402426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22500680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22611169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22753664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22763809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22822591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22915660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23024987") AnnotationAssertion( "Patent:EP1336602") AnnotationAssertion( "Patent:US2011034428") AnnotationAssertion( "Patent:US5604213") AnnotationAssertion( "Patent:WO2012083112") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7309269") AnnotationAssertion( "Wikipedia:Abiraterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol") AnnotationAssertion(Annotation( "ChemIDplus") "17-(3-Pyridyl)androsta-5,16-dien-3beta-ol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "abiraterone") AnnotationAssertion( "CHEBI:68642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "abiraterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (regorafenib) AnnotationAssertion( "A pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy.") AnnotationAssertion( "0") AnnotationAssertion( "C21H15ClF4N4O3") AnnotationAssertion( "InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)") AnnotationAssertion( "FNHKPVJBJVTLMP-UHFFFAOYSA-N") AnnotationAssertion( "482.816") AnnotationAssertion( "482.07688") AnnotationAssertion( "C1(=C(C=C(C=C1)NC(NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(NC)=O)=O)C(F)(F)F)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:755037-03-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:755037-03-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4654") AnnotationAssertion( "KEGG:D10138") AnnotationAssertion( "LINCS:LSM-1226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21170960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21419931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21752724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22421192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22568966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22577890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22614970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22706543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22777740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22785409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22959186") AnnotationAssertion( "Patent:US2006058358") AnnotationAssertion( "Patent:WO2006125540") AnnotationAssertion( "Patent:WO2007054216") AnnotationAssertion( "Patent:WO2007068380") AnnotationAssertion( "Patent:WO2007068382") AnnotationAssertion( "Patent:WO2008043446") AnnotationAssertion( "Patent:WO2008055629") AnnotationAssertion( "Patent:WO2008058644") AnnotationAssertion( "Patent:WO2008089388") AnnotationAssertion( "Patent:WO2008089389") AnnotationAssertion( "Patent:WO2011128261") AnnotationAssertion( "Patent:WO2011130728") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14359949") AnnotationAssertion( "Wikipedia:Regorafenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "BAY 73-4506") AnnotationAssertion(Annotation( "ChemIDplus") "Regorafenibum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "regorafenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "regorafenib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "regorafenibum") AnnotationAssertion( "CHEBI:68647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "regorafenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylene blue) AnnotationAssertion( "An organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties.") AnnotationAssertion( "0") AnnotationAssertion( "C16H18N3S.Cl") AnnotationAssertion( "InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1") AnnotationAssertion( "CXKWCBBOMKCUKX-UHFFFAOYSA-M") AnnotationAssertion( "319.85200") AnnotationAssertion( "319.09100") AnnotationAssertion( "[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3599847") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61-73-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61-73-4") AnnotationAssertion( "KEGG:C00220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11145393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11246319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11287762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11376884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11427637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12068762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12830064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12845393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15120287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16054909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16464752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17499345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17597293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17645185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17692516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17721552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17826794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17941276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18873190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18980251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19189650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19193212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19212058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19277479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19562136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19596056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19746714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24788930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25150147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25285998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25356528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25440279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25441767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25499271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25613051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25679473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25687361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25707443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25791029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25913699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26165999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26192785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26213475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26221301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26310944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26463954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26572462") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3599847") AnnotationAssertion( "Wikipedia:Methylene_blue") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,7-bis(dimethylamino)phenothiazin-5-ium chloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylene blue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Blue 9") AnnotationAssertion(Annotation( "ChEBI") "C.I. 52015") AnnotationAssertion(Annotation( "ChemIDplus") "Methylenblau") AnnotationAssertion(Annotation( "ChemIDplus") "Methylene Blue anhydrous") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylthioninium chloride") AnnotationAssertion(Annotation( "ChEBI") "Solvent blue 8") AnnotationAssertion(Annotation( "ChEBI") "Swiss blue") AnnotationAssertion(Annotation( "ChEBI") "azul de metileno") AnnotationAssertion(Annotation( "ChemIDplus") "bleu de methylene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorure de methylthioninium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloruro de metiltioninio") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methylthioninii chloridum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methylthioninium chloride") AnnotationAssertion( "CHEBI:6872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylene blue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methylergonovine Maleate) AnnotationAssertion( "0") AnnotationAssertion( "C20H25N3O2") AnnotationAssertion( "C20H25N3O2.C4H4O4") AnnotationAssertion( "C24H29N3O6") AnnotationAssertion( "InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1") AnnotationAssertion( "NOFOWWRHEPHDCY-DAUURJMHSA-N") AnnotationAssertion( "455.504") AnnotationAssertion( "455.20564") AnnotationAssertion( "C1=2C=3C=4[C@](N(C[C@@H](C4)C(N[C@@H](CC)CO)=O)C)(CC1=CNC2C=CC3)[H].C(/C=C\\C(O)=O)(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113-42-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57432-61-8") AnnotationAssertion( "KEGG:C07800") AnnotationAssertion( "KEGG:D00680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylergonovine maleate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylergometrine maleate") AnnotationAssertion( "CHEBI:6874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methylergonovine Maleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pectate) AnnotationAssertion( "An polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin.") AnnotationAssertion( "(C6H7O6)nH2O") AnnotationAssertion( "KEGG:C00470") AnnotationAssertion( "KEGG:G10506") AnnotationAssertion( "MetaCyc:PECTATE") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-alpha-D-Galacturonide)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1,4-alpha-D-Galacturonosyl)n") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "De-esterified pectin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pectic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Poly(1,4-alpha-D-galacturonate)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Poly(1,4-alpha-D-galacturonate)(n)") AnnotationAssertion(Annotation( "ChEBI") "Poly[1,4-alpha-D-galacturonide(1 )]") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-D-Polygalacturonic acid") AnnotationAssertion(Annotation( "ChEBI") "pectate polyanion") AnnotationAssertion( "CHEBI:68837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pectate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphodiesterase IV inhibitor) AnnotationAssertion( "An EC 3.1.4.53 (3',5'-cyclic-AMP phosphodiesterase) inhibitor that specifically blocks the action of phosphodiesterase IV.") AnnotationAssertion( "Wikipedia:Phosphodiesterase-4_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PDE4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDE4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase 4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase 4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase IV inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type 4 phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type 4 phosphodiesterase inhibitors") AnnotationAssertion( "CHEBI:68844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphodiesterase IV inhibitor") SubClassOf( ) # Class: (azilsartan) AnnotationAssertion( "A benzimidazolecarboxylic acid that is benzimidazole-7-carboxylic acid substituted at position 2 by a methoxy group and at position 1 by a 2'-[(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl group. Used (as the prodrug, azilsartan medoxomil) for treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C25H20N4O5") AnnotationAssertion( "InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)") AnnotationAssertion( "KGSXMPPBFPAXLY-UHFFFAOYSA-N") AnnotationAssertion( "456.45010") AnnotationAssertion( "456.14337") AnnotationAssertion( "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1noc(=O)[nH]1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147403-03-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:147403-03-0") AnnotationAssertion( "KEGG:D08864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21749604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21983318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21986624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22278628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22365278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22399858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22661897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22728984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22745562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22975662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23012812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23034464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23051655") AnnotationAssertion( "Patent:EP1787647") AnnotationAssertion( "Patent:US2005187269") AnnotationAssertion( "Patent:WO2012107814") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7673311") AnnotationAssertion( "Wikipedia:Azilsartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-ethoxy-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "TAK 536") AnnotationAssertion(Annotation( "ChemIDplus") "TAK-536") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "azilsartan") AnnotationAssertion( "CHEBI:68850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "azilsartan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methylphenidate) AnnotationAssertion( "A racemate comprising equimolar amounts of the two threo isomers of methyl phenyl(piperidin-2-yl)acetate. A central stimulant and indirect-acting sympathomimetic, is used (generally as the hydrochloride salt) in the treatment of hyperactivity disorders in children and for the treatment of narcolepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19NO2") AnnotationAssertion( "233.307") AnnotationAssertion( "233.14158") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:200061") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113-45-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:113-45-1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20748-11-2") AnnotationAssertion( "DrugBank:DB00422") AnnotationAssertion( "HMDB:HMDB0014566") AnnotationAssertion( "KEGG:C07196") AnnotationAssertion( "KEGG:D04999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10786896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11160455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11862378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16953648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17201613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18670250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18978488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22098932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23104969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23813595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23975034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25433180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25449360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25553710") AnnotationAssertion( "Patent:US2507631") AnnotationAssertion( "Patent:US2957880") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:200061") AnnotationAssertion( "Wikipedia:Methylphenidate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-methyl (2R)-phenyl[(2R)-piperidin-2-yl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Daytrana") AnnotationAssertion(Annotation( "ChemIDplus") "dl-threo-methylphenidate") AnnotationAssertion(Annotation( "ChEBI") "methyl rac-threo-alpha-phenyl-alpha-2-piperidinylacetate") AnnotationAssertion(Annotation( "ChEBI") "methyl rac-threo-phenidylacetate") AnnotationAssertion(Annotation( "ChemIDplus") "methylphenidan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methylphenidate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "methylphenidate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methylphenidatum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metilfenidato") AnnotationAssertion(Annotation( "ChEBI") "rac-threo-alpha-phenyl-2-piperidineacetic acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "rac-threo-methyl alpha-phenyl-alpha-(2-piperidyl)acetate") AnnotationAssertion(Annotation( "ChemIDplus") "threo-(+-)-methylphenidate") AnnotationAssertion( "CHEBI:6887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methylphenidate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6alpha-methylprednisolone) AnnotationAssertion( "The 6alpha-stereoisomer of 6-methylprednisolone.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30O5") AnnotationAssertion( "InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1") AnnotationAssertion( "VHRSUDSXCMQTMA-PJHHCJLFSA-N") AnnotationAssertion( "374.47060") AnnotationAssertion( "374.20932") AnnotationAssertion( "C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2340300") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-43-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-43-2") AnnotationAssertion( "DrugBank:DB00959") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1768") AnnotationAssertion( "HMDB:HMDB0015094") AnnotationAssertion( "KEGG:D00407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25232411") AnnotationAssertion( "Patent:US2897218") AnnotationAssertion( "Patent:US3053832") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2340300") AnnotationAssertion( "VSDB:1936") AnnotationAssertion( "Wikipedia:Methylprednisolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,17,21-trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(6alpha,11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "1-dehydro-6alpha-methylhydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Delta(1)-6alpha-methylhydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Medrate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Medrol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Medrone") AnnotationAssertion(Annotation( "ChEBI") "Methylprednisolon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Solomet") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Urbason") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "methylprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "methylprednisolonum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metilprednisolona") AnnotationAssertion( "CHEBI:6888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6alpha-methylprednisolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxytyrosol) AnnotationAssertion( "A member of the class of catechols that is benzene-1,2-diol substituted by a 2-hydroxyethyl group at position 4. Isolated from Olea europaea, it exhibits antioxidant and antineoplastic activities.") AnnotationAssertion( "0") AnnotationAssertion( "C8H10O3") AnnotationAssertion( "InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2") AnnotationAssertion( "JUUBCHWRXWPFFH-UHFFFAOYSA-N") AnnotationAssertion( "154.16320") AnnotationAssertion( "154.06299") AnnotationAssertion( "OCCc1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10597-60-1") AnnotationAssertion( "LINCS:LSM-36968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22014120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22924436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23017390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23244583") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2208118") AnnotationAssertion( "Wikipedia:Hydroxytyrosol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-hydroxyethyl)benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dihydroxyphenylethanol") AnnotationAssertion(Annotation( "ChemIDplus") "dopet") AnnotationAssertion( "CHEBI:68889") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxytyrosol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metipranolol) AnnotationAssertion( "3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO4") AnnotationAssertion( "InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3") AnnotationAssertion( "BQIPXWYNLPYNHW-UHFFFAOYSA-N") AnnotationAssertion( "309.40060") AnnotationAssertion( "309.19401") AnnotationAssertion( "CC(C)NCC(O)COc1cc(C)c(OC(C)=O)c(C)c1C") AnnotationAssertion( "CHEBI:355221") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22664-55-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22664-55-7") AnnotationAssertion( "DrugBank:DB01214") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1779") AnnotationAssertion( "KEGG:C07915") AnnotationAssertion( "KEGG:D02374") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2152010") AnnotationAssertion( "Wikipedia:Metipranolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metipranolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-metipranolol") AnnotationAssertion(Annotation( "ChEMBL") "Acetic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metipranolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metipranololum") AnnotationAssertion( "CHEBI:6897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metipranolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Metocurine) AnnotationAssertion( "+2") AnnotationAssertion( "C40H48N2O6") AnnotationAssertion( "InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1") AnnotationAssertion( "JFXBEKISTKFVAB-AJQTZOPKSA-N") AnnotationAssertion( "652.820") AnnotationAssertion( "652.35014") AnnotationAssertion( "COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5152-30-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:908") AnnotationAssertion( "HMDB:HMDB0015429") AnnotationAssertion( "KEGG:C07919") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metocurine") AnnotationAssertion(Annotation( "DrugCentral") "metocurine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dimethyltubocurarine") AnnotationAssertion(Annotation( "DrugCentral") "dimethyltubocurarinium chloride") AnnotationAssertion(Annotation( "DrugCentral") "metocurine iodide") AnnotationAssertion(Annotation( "DrugCentral") "trimethyltubocurarine iodide") AnnotationAssertion( "CHEBI:6900") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Metocurine") SubClassOf( ) # Class: (metoprolol) AnnotationAssertion( "A propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C15H25NO3") AnnotationAssertion( "InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3") AnnotationAssertion( "IUBSYMUCCVWXPE-UHFFFAOYSA-N") AnnotationAssertion( "267.36394") AnnotationAssertion( "267.18344") AnnotationAssertion( "COCCc1ccc(OCC(O)CNC(C)C)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:37350-58-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:37350-58-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51384-51-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51384-51-1") AnnotationAssertion( "DrugBank:DB00264") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1786") AnnotationAssertion( "HMDB:HMDB0001932") AnnotationAssertion( "KEGG:C07202") AnnotationAssertion( "KEGG:D02358") AnnotationAssertion( "LINCS:LSM-1259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15140634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15797646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23314750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24025984") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1117585") AnnotationAssertion( "Wikipedia:Metoprolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metoprolol") AnnotationAssertion(Annotation( "KEGG_DRUG") "Metoprolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-Metoprolol") AnnotationAssertion(Annotation( "ChEBI") "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol") AnnotationAssertion( "CHEBI:6904") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metoprolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trichlorfon) AnnotationAssertion( "A phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8Cl3O4P") AnnotationAssertion( "InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3") AnnotationAssertion( "NFACJZMKEDPNKN-UHFFFAOYSA-N") AnnotationAssertion( "257.43700") AnnotationAssertion( "255.92258") AnnotationAssertion( "COP(=O)(OC)C(O)C(Cl)(Cl)Cl") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1709434") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-68-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-68-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52-68-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1787") AnnotationAssertion( "KEGG:C07971") AnnotationAssertion( "KEGG:D00805") AnnotationAssertion( "LINCS:LSM-4995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19775726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122545") AnnotationAssertion( "PPDB:657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1709434") AnnotationAssertion( "VSDB:657") AnnotationAssertion( "Wikipedia:Metrifonate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trichlorfon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Trichlorfon") AnnotationAssertion(Annotation( "ChemIDplus") "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorophos") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl chlorophos") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metrifonate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metrifonate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metrifonato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metrifonatum") AnnotationAssertion( "CHEBI:6908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichlorfon") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-monopalmitoylglycerol) AnnotationAssertion( "A 1-monoglyceride that has palmitoyl as the acyl group. A natural product found in Neolitsea daibuensis.") AnnotationAssertion( "0") AnnotationAssertion( "C19H38O4") AnnotationAssertion( "InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3") AnnotationAssertion( "QHZLMUACJMDIAE-UHFFFAOYSA-N") AnnotationAssertion( "330.50260") AnnotationAssertion( "330.27701") AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OCC(O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:542-44-9") AnnotationAssertion( "HMDB:HMDB0031074") AnnotationAssertion( "LINCS:LSM-4482") AnnotationAssertion( "MetaCyc:CPD-8508") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15357000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22148193") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1728235") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxypropyl palmitate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1-hexadecanoylglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "1-palmitoylglycerol") AnnotationAssertion(Annotation( "ChEBI") "2,3-dihydroxypropyl hexadecanoate") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-monopalmitin") AnnotationAssertion(Annotation( "ChemIDplus") "glycerol 1-monopalmitate") AnnotationAssertion(Annotation( "ChemIDplus") "glycerol 1-palmitate") AnnotationAssertion(Annotation( "ChemIDplus") "glycerol 3-palmitate") AnnotationAssertion(Annotation( "ChemIDplus") "glyceryl palmitate") AnnotationAssertion(Annotation( "ChemIDplus") "hexadecanoic acid, 2,3-dihydroxypropyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "palmitic acid alpha-monoglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "palmitin, 1-mono") AnnotationAssertion( "CHEBI:69081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-monopalmitoylglycerol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metronidazole) AnnotationAssertion( "A member of the class of imidazoles substituted at C-1, -2 and -5 with 2-hydroxyethyl, nitro and methyl groups respectively. It has activity against anaerobic bacteria and protozoa, and has a radiosensitising effect on hypoxic tumour cells. It may be given by mouth in tablets, or as the benzoate in an oral suspension. The hydrochloride salt can be used in intravenous infusions. Metronidazole is a prodrug and is selective for anaerobic bacteria due to their ability to intracellularly reduce the nitro group of metronidazole to give nitroso-containing intermediates. These can covalently bind to DNA, disrupting its helical structure, inducing DNA strand breaks and inhibiting bacterial nucleic acid synthesis, ultimately resulting in bacterial cell death.") AnnotationAssertion( "0") AnnotationAssertion( "C6H9N3O3") AnnotationAssertion( "InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3") AnnotationAssertion( "VAOCPAMSLUNLGC-UHFFFAOYSA-N") AnnotationAssertion( "171.15400") AnnotationAssertion( "171.06439") AnnotationAssertion( "Cc1ncc(n1CCO)[N+]([O-])=O") AnnotationAssertion( "CHEBI:39845") AnnotationAssertion( "CHEBI:63636") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:611683") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:443-48-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:443-48-1") AnnotationAssertion( "DrugBank:DB00916") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1790") AnnotationAssertion( "HMDB:HMDB0015052") AnnotationAssertion( "KEGG:D00409") AnnotationAssertion( "LINCS:LSM-5628") AnnotationAssertion( "PDBeChem:2MN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11906111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14702395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15739364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16304169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16901452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18397330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19485831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252819") AnnotationAssertion( "Patent:US2944061") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:611683") AnnotationAssertion( "VSDB:1826") AnnotationAssertion( "Wikipedia:Metronidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(beta-ethylol)-2-methyl-5-nitro-3-azapyrrole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(beta-hydroxyethyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(beta-oxyethyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyl-5-nitroimidazole-1-ethanol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metronidazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "metronidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metronidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "metronidazolum") AnnotationAssertion( "CHEBI:6909") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metronidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desoximetasone) AnnotationAssertion( "Dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO4") AnnotationAssertion( "InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1") AnnotationAssertion( "VWVSBHGCDBMOOT-IIEHVVJPSA-N") AnnotationAssertion( "376.46170") AnnotationAssertion( "376.20499") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2228097") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:382-67-2") AnnotationAssertion( "DrugBank:DB00547") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:819") AnnotationAssertion( "KEGG:D03697") AnnotationAssertion( "Patent:BE314196") AnnotationAssertion( "Patent:FR1296544") AnnotationAssertion( "Patent:US3099654") AnnotationAssertion( "Patent:US3232839") AnnotationAssertion( "Wikipedia:Desoximetasone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChEBI") "9alpha-fluoro-16alpha-methyl-Delta(1)-corticosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desoximetasona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desoximetasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desoximetasonum") AnnotationAssertion(Annotation( "ChEBI") "desoxymethasone") AnnotationAssertion( "CHEBI:691037") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desoximetasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-methyl-L-tyrosine) AnnotationAssertion( "An L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13NO3") AnnotationAssertion( "InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1") AnnotationAssertion( "NHTGHBARYWONDQ-JTQLQIEISA-N") AnnotationAssertion( "195.21510") AnnotationAssertion( "195.08954") AnnotationAssertion( "C[C@](N)(Cc1ccc(O)cc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:672-87-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:672-87-7") AnnotationAssertion( "DrugBank:DB00765") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1792") AnnotationAssertion( "KEGG:C07921") AnnotationAssertion( "KEGG:D00762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28716505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29353821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29668781") AnnotationAssertion( "Patent:US2011104765") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2368400") AnnotationAssertion( "Wikipedia:Metirosine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "alpha-methyl-L-tyrosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-alpha-Methyl-L-tyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-alpha-Methyltyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "L-alpha-Methyltyrosine") AnnotationAssertion(Annotation( "DrugBank") "Methyltyrosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Metyrosine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-Methyltyrosine") AnnotationAssertion(Annotation( "ChEBI") "alpha-methyl-L-p-tyrosine") AnnotationAssertion(Annotation( "ChEBI") "alpha-methyl-p-tyrosine") AnnotationAssertion(Annotation( "ChEBI") "alpha-methyl-para-tyrosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metirosina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "metirosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "metirosinum") AnnotationAssertion( "CHEBI:6912") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-methyl-L-tyrosine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mexiletine) AnnotationAssertion( "An aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C11H17NO") AnnotationAssertion( "InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3") AnnotationAssertion( "VLPIATFUUWWMKC-UHFFFAOYSA-N") AnnotationAssertion( "179.25880") AnnotationAssertion( "179.13101") AnnotationAssertion( "CC(N)COc1c(C)cccc1C") AnnotationAssertion( "CHEBI:115958") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31828-71-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:31828-71-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:31828-71-4") AnnotationAssertion( "DrugBank:DB00379") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1794") AnnotationAssertion( "HMDB:HMDB0014523") AnnotationAssertion( "KEGG:C07220") AnnotationAssertion( "KEGG:D08215") AnnotationAssertion( "LINCS:LSM-1700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10883344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11009230") AnnotationAssertion( "Patent:FR1551055") AnnotationAssertion( "Patent:US3954872") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2092205") AnnotationAssertion( "Wikipedia:Mexiletine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2,6-dimethylphenoxy)propan-2-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mexiletine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-1-(2,6-dimethylphenoxy)propan-2-amine") AnnotationAssertion(Annotation( "ChEBI") "(2RS)-1-(2,6-dimethylphenoxy)-2-aminopropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(2',6'-dimethylphenoxy)-2-aminopropane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-(2,6-dimethylphenoxy)-2-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-2-(2,6-xylyloxy)ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mexiletina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mexiletine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mexiletinum") AnnotationAssertion( "CHEBI:6916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mexiletine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Methyl stearate) AnnotationAssertion( "0") AnnotationAssertion( "C19H38O2") AnnotationAssertion( "InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3") AnnotationAssertion( "HPEUJPJOZXNMSJ-UHFFFAOYSA-N") AnnotationAssertion( "298.505") AnnotationAssertion( "298.28718") AnnotationAssertion( "C(=O)(OC)CCCCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:112-61-8") AnnotationAssertion( "ChemIDplus:0000112618") AnnotationAssertion( "HMDB:HMDB0034154") AnnotationAssertion( "KNApSAcK:C00030759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22148193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24029555") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl octadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Kemester 4516") AnnotationAssertion(Annotation( "HMDB") "Kemester 9018") AnnotationAssertion(Annotation( "HMDB") "Kemester 9718") AnnotationAssertion(Annotation( "HMDB") "Metholene 2218") AnnotationAssertion(Annotation( "HMDB") "Methyl (Z)-9-octadecenoate") AnnotationAssertion(Annotation( "HMDB") "Methyl N-octadecanoate") AnnotationAssertion(Annotation( "HMDB") "Methyl ester of octadecanoic acid") AnnotationAssertion(Annotation( "HMDB") "Methyl octadecanoate") AnnotationAssertion(Annotation( "HMDB") "N-Octadecanoic acid, methyl ester") AnnotationAssertion(Annotation( "HMDB") "Octadecanoic acid, methyl ester") AnnotationAssertion(Annotation( "HMDB") "Octadecanoic acid,methyl ester") AnnotationAssertion(Annotation( "HMDB") "Stearic acid methyl ester") AnnotationAssertion(Annotation( "HMDB") "Stearic acid, methyl ester") AnnotationAssertion(Annotation( "ChEBI") "n-Octadecanoic acid methyl ester") AnnotationAssertion( "CHEBI:69188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methyl stearate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mezlocillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25N5O8S2") AnnotationAssertion( "InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1") AnnotationAssertion( "YPBATNHYBCGSSN-VWPFQQQWSA-N") AnnotationAssertion( "539.58200") AnnotationAssertion( "539.11446") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6081499") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51481-65-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51481-65-3") AnnotationAssertion( "DrugBank:DB00948") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1795") AnnotationAssertion( "KEGG:C07221") AnnotationAssertion( "KEGG:D05021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6460964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9403281") AnnotationAssertion( "Patent:CN101328187") AnnotationAssertion( "Patent:CN101585845") AnnotationAssertion( "Patent:CN1485035") AnnotationAssertion( "Patent:DE2152967") AnnotationAssertion( "Patent:US3974142") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6081499") AnnotationAssertion( "Wikipedia:Mezlocillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mezlocillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mezlin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mezlocilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mezlocillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mezlocilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mezlocillinum") AnnotationAssertion( "CHEBI:6919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mezlocillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mibefradil) AnnotationAssertion( "0") AnnotationAssertion( "C29H38FN3O3") AnnotationAssertion( "InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1") AnnotationAssertion( "HBNPJJILLOYFJU-VMPREFPWSA-N") AnnotationAssertion( "495.630") AnnotationAssertion( "495.28972") AnnotationAssertion( "COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:116644-53-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1797") AnnotationAssertion( "KEGG:C07222") AnnotationAssertion( "KEGG:D08217") AnnotationAssertion( "LINCS:LSM-2192") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mibefradil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Ro 40-5967") AnnotationAssertion(Annotation( "DrugCentral") "mibefradil dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "posicor") AnnotationAssertion( "CHEBI:6920") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mibefradil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (miconazole) AnnotationAssertion( "A racemate composed of equimolar amounts of (R)- and (S)-miconazole. Used (as its nitrate salt) to treat skin infections such as athlete's foot, jock itch, ringworm and other fungal skin infections. It inhibits the synthesis of ergosterol, a critical component of fungal cell membranes.") AnnotationAssertion( "CHEBI:108917") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22916-47-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:22916-47-8") AnnotationAssertion( "DrugBank:DB01110") AnnotationAssertion( "KEGG:D00416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11922774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15187422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15778703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16608920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24533891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24550099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24629000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24842191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24852893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24919490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25070654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25084742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25179092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8683405") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:965511") AnnotationAssertion( "Wikipedia:Miconazole") AnnotationAssertion(Annotation( "KEGG_DRUG") "Miconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-miconazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-miconazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChEMBL") "1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "Daktarin IV") AnnotationAssertion(Annotation( "KEGG_DRUG") "Monistat IV (TN)") AnnotationAssertion(Annotation( "ChEBI") "rac-miconazole") AnnotationAssertion( "CHEBI:6923") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "miconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (midazolam) AnnotationAssertion( "An imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C18H13ClFN3") AnnotationAssertion( "InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3") AnnotationAssertion( "DDLIGBOFAVUZHB-UHFFFAOYSA-N") AnnotationAssertion( "325.768") AnnotationAssertion( "325.07820") AnnotationAssertion( "C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59467-70-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59467-70-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59467-70-8") AnnotationAssertion( "DrugBank:DB00683") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1802") AnnotationAssertion( "HMDB:HMDB0014821") AnnotationAssertion( "KEGG:C07524") AnnotationAssertion( "KEGG:D00550") AnnotationAssertion( "LINCS:LSM-5200") AnnotationAssertion( "MetaCyc:CPD-20500") AnnotationAssertion( "PDBeChem:08J") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1832310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26032507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28706559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29516686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30076807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30113394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30157038") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:625572") AnnotationAssertion( "Wikipedia:Midazolam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Buccolam") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Dormicum") AnnotationAssertion(Annotation( "DrugCentral") "mezolam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "midazolam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "midazolamum") AnnotationAssertion( "CHEBI:6931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "midazolam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (midodrine) AnnotationAssertion( "An aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-(glycylamino)-1-hydroxyethyl group. A direct-acting sympathomimetic with selective alpha-adrenergic agonist activity, it is used (generally as its hydrochloride salt) as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18N2O4") AnnotationAssertion( "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)") AnnotationAssertion( "PTKSEFOSCHHMPD-UHFFFAOYSA-N") AnnotationAssertion( "254.28230") AnnotationAssertion( "254.12666") AnnotationAssertion( "COc1ccc(OC)c(c1)C(O)CNC(=O)CN") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2384653") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42794-76-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:42794-76-3") AnnotationAssertion( "DrugBank:DB00211") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1803") AnnotationAssertion( "HMDB:HMDB0014356") AnnotationAssertion( "KEGG:C07890") AnnotationAssertion( "KEGG:D08220") AnnotationAssertion( "LINCS:LSM-1815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11096750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15273244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16676655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17901021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18410283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18840368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19522958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20376815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20844343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21343575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21801220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22436941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23051063") AnnotationAssertion( "Patent:GB1003659") AnnotationAssertion( "Patent:US3340298") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2384653") AnnotationAssertion( "Wikipedia:Midodrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") "DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "midodrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "midodrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "midodrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "midodrinum") AnnotationAssertion( "CHEBI:6933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "midodrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Miglitol) AnnotationAssertion( "0") AnnotationAssertion( "C8H17NO5") AnnotationAssertion( "InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1") AnnotationAssertion( "IBAQFPQHRJAVAV-ULAWRXDQSA-N") AnnotationAssertion( "207.225") AnnotationAssertion( "207.11067") AnnotationAssertion( "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72432-03-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1806") AnnotationAssertion( "HMDB:HMDB0014634") AnnotationAssertion( "KEGG:C07708") AnnotationAssertion( "KEGG:D00625") AnnotationAssertion( "LINCS:LSM-5559") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Miglitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "diastabol") AnnotationAssertion(Annotation( "DrugCentral") "glyset") AnnotationAssertion(Annotation( "DrugCentral") "seibule") AnnotationAssertion( "CHEBI:6935") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Miglitol") SubClassOf( ) # Class: (minoxidil) AnnotationAssertion( "A pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C9H15N5O") AnnotationAssertion( "InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)") AnnotationAssertion( "ZFMITUMMTDLWHR-UHFFFAOYSA-N") AnnotationAssertion( "209.24830") AnnotationAssertion( "209.12766") AnnotationAssertion( "Nc1cc(nc(N)[n+]1[O-])N1CCCCC1") AnnotationAssertion( "CHEBI:49774") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38304-91-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:38304-91-5") AnnotationAssertion( "DrugBank:DB00350") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1814") AnnotationAssertion( "HMDB:HMDB0014494") AnnotationAssertion( "KEGG:D00418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24742982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7755612") AnnotationAssertion( "Patent:AU2012316063") AnnotationAssertion( "Patent:NL6615385") AnnotationAssertion( "Patent:RU2012112099") AnnotationAssertion( "Patent:US3382247") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:886240") AnnotationAssertion( "Wikipedia:Minoxidil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Alostil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Apo-Gain") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Lonolox") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Minoximen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Normoxidil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Regaine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rogaine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Tricoxidil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "minoxidil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "minoxidil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "minoxidilum") AnnotationAssertion( "CHEBI:6942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "minoxidil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-hydroxy-2-methyl-4-pyrone) AnnotationAssertion( "0") AnnotationAssertion( "C6H6O3") AnnotationAssertion( "InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3") AnnotationAssertion( "XPCTZQVDEJYUGT-UHFFFAOYSA-N") AnnotationAssertion( "126.110") AnnotationAssertion( "126.03169") AnnotationAssertion( "C1(=C(C(C=CO1)=O)O)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:118-71-8") AnnotationAssertion( "ChemIDplus:0000118718") AnnotationAssertion( "HMDB:HMDB0030776") AnnotationAssertion( "KEGG:C11918") AnnotationAssertion( "LINCS:LSM-37076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21848266") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-Methyl pyromeconic acid") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-2-methyl-4-pyranone") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-2-methyl-pyran-4-one") AnnotationAssertion(Annotation( "ChEBI") "3-hydroxy-2-methylpyran-4-one") AnnotationAssertion(Annotation( "ChEBI") "4H-Pyran-4-one, 3-hydroxy-2-methyl-") AnnotationAssertion(Annotation( "ChEBI") "Maltol") AnnotationAssertion(Annotation( "ChEBI") "Palatone") AnnotationAssertion(Annotation( "ChEBI") "Vetol") AnnotationAssertion(Annotation( "ChEBI") "larixic acid") AnnotationAssertion( "CHEBI:69438") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-hydroxy-2-methyl-4-pyrone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (p-methoxyphenol) AnnotationAssertion( "0") AnnotationAssertion( "C7H8O2") AnnotationAssertion( "InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3") AnnotationAssertion( "NWVVVBRKAWDGAB-UHFFFAOYSA-N") AnnotationAssertion( "124.13720") AnnotationAssertion( "124.05243") AnnotationAssertion( "COc1ccc(O)cc1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:150-76-5") AnnotationAssertion( "ChemIDplus:0000150765") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4221") AnnotationAssertion( "HMDB:HMDB0029696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21848266") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-Hydroxy-4-methoxybenzene") AnnotationAssertion(Annotation( "ChEBI") "4-Hydroxyanisole") AnnotationAssertion(Annotation( "ChEBI") "4-Methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "Mequinol") AnnotationAssertion(Annotation( "DrugCentral") "hydroquinone methyl ether") AnnotationAssertion(Annotation( "ChEBI") "p-Guaiacol") AnnotationAssertion(Annotation( "DrugCentral") "p-Hydroxyanisol") AnnotationAssertion(Annotation( "DrugCentral") "p-Hydroxymethoxybenzene") AnnotationAssertion( "CHEBI:69441") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "p-methoxyphenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cannabidiol) AnnotationAssertion( "An cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O2") AnnotationAssertion( "InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1") AnnotationAssertion( "QHMBSVQNZZTUGM-ZWKOTPCHSA-N") AnnotationAssertion( "314.469") AnnotationAssertion( "314.22458") AnnotationAssertion( "[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C") AnnotationAssertion( "CHEBI:3358") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13956-29-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13956-29-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13956-29-1") AnnotationAssertion( "DrugBank:DB09061") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5288") AnnotationAssertion( "KEGG:C07578") AnnotationAssertion( "KNApSAcK:C00002641") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK13120001") AnnotationAssertion( "MetaCyc:CPD-7173") AnnotationAssertion( "PDBeChem:P0T") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25703248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26845349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26976797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27067870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27157263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27215129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27267317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27285147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27344041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27374322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27430346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27471947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27506704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31566564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32144889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36868996") AnnotationAssertion( "Patent:US2304669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2222023") AnnotationAssertion( "Wikipedia:Cannabidiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-CBD") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-cannabidiol") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-trans-2-p-mentha-1,8-dien-3-yl-5-pentylresorcinol") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-trans-cannabidiol") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1(2))-trans-cannabidiol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cannabidiol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cannabidiolum") AnnotationAssertion( "CHEBI:69478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cannabidiol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mirtazapine) AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3") AnnotationAssertion( "InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3") AnnotationAssertion( "RONZAEMNMFQXRA-UHFFFAOYSA-N") AnnotationAssertion( "265.35290") AnnotationAssertion( "265.15790") AnnotationAssertion( "CN1CCN2C(C1)c1ccccc1Cc1cccnc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:549345") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61337-67-5") AnnotationAssertion( "DrugBank:DB00370") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1816") AnnotationAssertion( "KEGG:C07570") AnnotationAssertion( "KEGG:D00563") AnnotationAssertion( "LINCS:LSM-1706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10446735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10653218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16965209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18548827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33163376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33422759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33559900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33685359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33841403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33856954") AnnotationAssertion( "Patent:DE2614406") AnnotationAssertion( "Patent:US4062848") AnnotationAssertion( "VSDB:2980") AnnotationAssertion( "Wikipedia:Mirtazapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mirtazapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mirtazapina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mirtazapine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "mirtazapinum") AnnotationAssertion( "CHEBI:6950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mirtazapine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mitotane) AnnotationAssertion( "0") AnnotationAssertion( "C14H10Cl4") AnnotationAssertion( "InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H") AnnotationAssertion( "JWBOIMRXGHLCPP-UHFFFAOYSA-N") AnnotationAssertion( "320.041") AnnotationAssertion( "317.95366") AnnotationAssertion( "C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl") AnnotationAssertion( "CHEBI:91626") AnnotationAssertion(Annotation( "DrugCentral") "CAS:53-19-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-19-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1820") AnnotationAssertion( "HMDB:HMDB0014786") AnnotationAssertion( "KEGG:D00420") AnnotationAssertion( "LINCS:LSM-1451") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mitotane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lysodren (TN)") AnnotationAssertion(Annotation( "DrugCentral") "chloditan") AnnotationAssertion(Annotation( "DrugCentral") "chlodithane") AnnotationAssertion(Annotation( "DrugCentral") "lysodren") AnnotationAssertion(Annotation( "DrugCentral") "mitotan") AnnotationAssertion(Annotation( "DrugCentral") "opeprim") AnnotationAssertion( "CHEBI:6954") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mitotane") SubClassOf( ) # Class: (Mivacurium) AnnotationAssertion( "+2") AnnotationAssertion( "C58H80N2O14") AnnotationAssertion( "InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1") AnnotationAssertion( "ILVYCEVXHALBSC-OTBYEXOQSA-N") AnnotationAssertion( "1029.263") AnnotationAssertion( "1028.55986") AnnotationAssertion( "COc1cc2CC[N+](C)(CCCOC(=O)CC\\C=C\\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106791-40-6") AnnotationAssertion(Annotation( "DrugCentral") "CAS:133814-19-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1822") AnnotationAssertion( "HMDB:HMDB0015357") AnnotationAssertion( "KEGG:C07550") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mivacurium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "mivacurium chloride") AnnotationAssertion( "CHEBI:6958") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mivacurium") SubClassOf( ) # Class: (Moexipril) AnnotationAssertion( "0") AnnotationAssertion( "C27H34N2O7") AnnotationAssertion( "InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1") AnnotationAssertion( "UWWDHYUMIORJTA-HSQYWUDLSA-N") AnnotationAssertion( "498.569") AnnotationAssertion( "498.23660") AnnotationAssertion( "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103775-10-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1827") AnnotationAssertion( "HMDB:HMDB0014829") AnnotationAssertion( "KEGG:C07704") AnnotationAssertion( "KEGG:D08225") AnnotationAssertion( "LINCS:LSM-2751") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Moexipril") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "moclobenid") AnnotationAssertion(Annotation( "DrugCentral") "moexipril HCl") AnnotationAssertion(Annotation( "DrugCentral") "moexipril hydrochloride") AnnotationAssertion( "CHEBI:6960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Moexipril") SubClassOf( ) # Class: (Molindone) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2O2") AnnotationAssertion( "InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3") AnnotationAssertion( "KLPWJLBORRMFGK-UHFFFAOYSA-N") AnnotationAssertion( "276.375") AnnotationAssertion( "276.18378") AnnotationAssertion( "CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7416-34-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1830") AnnotationAssertion( "HMDB:HMDB0015555") AnnotationAssertion( "KEGG:C07230") AnnotationAssertion( "KEGG:D08226") AnnotationAssertion( "LINCS:LSM-1709") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Molindone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Molindone") AnnotationAssertion(Annotation( "DrugCentral") "moban") AnnotationAssertion(Annotation( "DrugCentral") "molindone HCl") AnnotationAssertion(Annotation( "DrugCentral") "molindone hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "molindone monohydrochloride") AnnotationAssertion( "CHEBI:6965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Molindone") SubClassOf( ) # Class: (mometasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H28Cl2O4") AnnotationAssertion( "InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1") AnnotationAssertion( "QLIIKPVHVRXHRI-CXSFZGCWSA-N") AnnotationAssertion( "427.36072") AnnotationAssertion( "426.13646") AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:105102-22-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:105102-22-5") AnnotationAssertion( "DrugBank:DB00764") AnnotationAssertion( "KEGG:C07816") AnnotationAssertion( "KEGG:D08227") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mometasone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Mometasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mometasona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mometasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mometasonum") AnnotationAssertion( "CHEBI:6970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mometasone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (moricizine) AnnotationAssertion( "A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H25N3O4S") AnnotationAssertion( "InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)") AnnotationAssertion( "FUBVWMNBEHXPSU-UHFFFAOYSA-N") AnnotationAssertion( "427.51700") AnnotationAssertion( "427.15658") AnnotationAssertion( "CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1") AnnotationAssertion( "CHEBI:239866") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31883-05-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:31883-05-3") AnnotationAssertion( "DrugBank:DB00680") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1842") AnnotationAssertion( "KEGG:C07743") AnnotationAssertion( "KEGG:D05077") AnnotationAssertion( "LINCS:LSM-2476") AnnotationAssertion( "Patent:DE2014201") AnnotationAssertion( "Patent:US3740395") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:592021") AnnotationAssertion( "Wikipedia:Moricizine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Moricizine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl {10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "EN-313") AnnotationAssertion(Annotation( "ChEMBL") "[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate") AnnotationAssertion(Annotation( "ChEBI") "ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moracizina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "moracizine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moracizinum") AnnotationAssertion( "CHEBI:6997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "moricizine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Moxonidine) AnnotationAssertion( "0") AnnotationAssertion( "C9H12ClN5O") AnnotationAssertion( "InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)") AnnotationAssertion( "WPNJAUFVNXKLIM-UHFFFAOYSA-N") AnnotationAssertion( "241.678") AnnotationAssertion( "241.07304") AnnotationAssertion( "COc1nc(C)nc(Cl)c1NC1=NCCN1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:75438-57-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1856") AnnotationAssertion( "HMDB:HMDB0041938") AnnotationAssertion( "KEGG:C07451") AnnotationAssertion( "KEGG:D05087") AnnotationAssertion( "LINCS:LSM-3743") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Moxonidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "moxonidin") AnnotationAssertion(Annotation( "DrugCentral") "normoxocin") AnnotationAssertion( "CHEBI:7009") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Moxonidine") SubClassOf( ) SubClassOf( ) # Class: (mupirocin) AnnotationAssertion( "An alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections.") AnnotationAssertion( "0") AnnotationAssertion( "C26H44O9") AnnotationAssertion( "InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1") AnnotationAssertion( "MINDHVHHQZYEEK-HBBNESRFSA-N") AnnotationAssertion( "500.62220") AnnotationAssertion( "500.29853") AnnotationAssertion( "C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\\C(C)=C\\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:44038") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:12650-69-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12650-69-0") AnnotationAssertion( "DrugBank:DB00410") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1857") AnnotationAssertion( "HMDB:HMDB0014554") AnnotationAssertion( "KEGG:D01076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22500807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23535880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24625190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3101012") AnnotationAssertion( "Patent:DE2227739") AnnotationAssertion( "Patent:US3977943") AnnotationAssertion( "Patent:US4071536") AnnotationAssertion( "Wikipedia:Mupirocin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-({(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoyl}oxy)nonanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Bactroban") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Centany") AnnotationAssertion(Annotation( "ChemIDplus") "Pseudomonic acid A") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mupirocin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mupirocina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mupirocine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mupirocinum") AnnotationAssertion( "CHEBI:7025") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mupirocin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Apiole) AnnotationAssertion( "0") AnnotationAssertion( "C12H14O4") AnnotationAssertion( "InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3") AnnotationAssertion( "QQRSPHJOOXUALR-UHFFFAOYSA-N") AnnotationAssertion( "222.23720") AnnotationAssertion( "222.08921") AnnotationAssertion( "COc1cc(CC=C)c(OC)c2OCOc12") AnnotationAssertion( "CHEBI:2773") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:523-80-8") AnnotationAssertion( "ChemIDplus:83382-66-5") AnnotationAssertion( "HMDB:HMDB0033776") AnnotationAssertion( "KEGG:C10429") AnnotationAssertion( "KNApSAcK:C00002714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21049975") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Apiole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propen-1-yl)-") AnnotationAssertion(Annotation( "ChEBI") "5-Allyl-4,7-dimethoxy-1,3-benzodioxole") AnnotationAssertion(Annotation( "ChEBI") "Benzene, 1-allyl-2,5-dimethoxy-3,4-(methylenedioxy)-") AnnotationAssertion( "CHEBI:70353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Apiole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isopulegol) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1") AnnotationAssertion( "ZYTMANIQRDEHIO-KXUCPTDWSA-N") AnnotationAssertion( "154.24930") AnnotationAssertion( "154.13577") AnnotationAssertion( "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89-79-2") AnnotationAssertion( "HMDB:HMDB0036078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20964319") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1R,3R,4S)-p-Menth-8-en-3-ol") AnnotationAssertion(Annotation( "ChEBI") "Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-") AnnotationAssertion( "CHEBI:70479") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopulegol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vilazodone(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of vilazodone.") AnnotationAssertion( "+1") AnnotationAssertion( "C26H28N5O2") AnnotationAssertion( "InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)/p+1") AnnotationAssertion( "SGEGOXDYSFKCPT-UHFFFAOYSA-O") AnnotationAssertion( "442.53280") AnnotationAssertion( "442.22375") AnnotationAssertion( "NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(2-carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vilazodone cation") AnnotationAssertion( "CHEBI:70706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vilazodone(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vilazodone) AnnotationAssertion( "A 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C26H27N5O2") AnnotationAssertion( "InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)") AnnotationAssertion( "SGEGOXDYSFKCPT-UHFFFAOYSA-N") AnnotationAssertion( "441.52490") AnnotationAssertion( "441.21648") AnnotationAssertion( "NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:163521-12-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:163521-12-8") AnnotationAssertion( "DrugBank:DB06684") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4223") AnnotationAssertion( "HMDB:HMDB0015637") AnnotationAssertion( "KEGG:D09698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19284933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19499624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19764890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21323263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21527122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21672888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21699273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21738107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21869687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21951984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22013560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22106941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22171584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22284853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22339643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22414078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22536068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22860155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22927207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22935937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22970859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23033234") AnnotationAssertion( "Patent:US5532241") AnnotationAssertion( "Patent:US6531503") AnnotationAssertion( "Patent:WO2004113326") AnnotationAssertion( "Patent:WO2005018676") AnnotationAssertion( "Patent:WO2005023243") AnnotationAssertion( "Patent:WO2005056056") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9830698") AnnotationAssertion( "Wikipedia:Vilazodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vilazodona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "vilazodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vilazodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vilazodonum") AnnotationAssertion( "CHEBI:70707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vilazodone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dienogest) AnnotationAssertion( "A steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO2") AnnotationAssertion( "InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1") AnnotationAssertion( "AZFLJNIPTRTECV-FUMNGEBKSA-N") AnnotationAssertion( "311.41800") AnnotationAssertion( "311.18853") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65928-58-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:65928-58-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:871") AnnotationAssertion( "KEGG:D03799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21681516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22003899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22067805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22130322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22149760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22160205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22169052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22264663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22322156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22413833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22445438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22459918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22515510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22571602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22876102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23003209") AnnotationAssertion( "Patent:EP1935898") AnnotationAssertion( "Patent:US2008214512") AnnotationAssertion( "Patent:US2010298585") AnnotationAssertion( "Patent:US6670350") AnnotationAssertion( "Patent:WO2008116890") AnnotationAssertion( "Patent:WO2011132045") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5763925") AnnotationAssertion( "Wikipedia:Dienogest") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(17beta)-17-hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(17-hydroxy-3-oxoestra-4,9-dien-17beta-yl)acetonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-Cyanomethyl-17beta-hydroxyestra-4,9(10)-dien-3-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dienogest") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dienogest") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dienogestum") AnnotationAssertion( "CHEBI:70708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dienogest") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (progesterone receptor agonist) AnnotationAssertion( "A hormone agonist that binds to and activates progesterone receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PR agonist") AnnotationAssertion(Annotation( "ChEBI") "PR agonists") AnnotationAssertion(Annotation( "ChEBI") "progesterone receptor agonists") AnnotationAssertion( "CHEBI:70709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "progesterone receptor agonist") SubClassOf( ) # Class: (N,N-diethyl-m-toluamide) AnnotationAssertion( "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO") AnnotationAssertion( "InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3") AnnotationAssertion( "MMOXZBCLCQITDF-UHFFFAOYSA-N") AnnotationAssertion( "191.26950") AnnotationAssertion( "191.13101") AnnotationAssertion( "CCN(CC)C(=O)c1cccc(C)c1") AnnotationAssertion( "CHEBI:21448") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND603426025") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-62-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:134-62-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:134-62-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4418") AnnotationAssertion( "KEGG:C10935") AnnotationAssertion( "KEGG:D02379") AnnotationAssertion( "LINCS:LSM-4114") AnnotationAssertion( "PDBeChem:DE3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20963476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21937991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22289669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23167529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23407786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23437043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2499696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25748344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26467804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27138630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27345502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27510858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27639850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27657095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28676765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29077936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30395919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3352115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7564300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8187533") AnnotationAssertion( "PPDB:1190") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:diethyltoluamide") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2046711") AnnotationAssertion( "Wikipedia:DEET") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-diethyl-3-methylbenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-N,N-diethylbenzamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Autan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DEET") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Detamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Flypel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Metadelphene") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Muscol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Off") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Off!") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Repel") AnnotationAssertion(Annotation( "ChEBI") "deet") AnnotationAssertion(Annotation( "ChemIDplus") "diethyl toluamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diethyltoluamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "diethyltoluamidum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dietiltoluamida") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "m-Delphene") AnnotationAssertion( "CHEBI:7071") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N-diethyl-m-toluamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eribulin(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function.") AnnotationAssertion( "+1") AnnotationAssertion( "C40H60NO11") AnnotationAssertion( "InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/p+1/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1") AnnotationAssertion( "UFNVPOGXISZXJD-JBQZKEIOSA-O") AnnotationAssertion( "730.90450") AnnotationAssertion( "730.41609") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3-azaniumyl-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eribulin cation") AnnotationAssertion( "CHEBI:70711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eribulin(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ceftaroline fosamil) AnnotationAssertion( "A cephalosporin having [4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl and {(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino side groups located at positions 3 and 7 respectively. The N-phospho prodrug of ceftaroline, a broad-spectrum antibiotic active against methicillin-resistant Staphylococcus aureus (MRSA). It is used for the treatment of adults with acute bacterial skin and skin structure infections.") AnnotationAssertion( "0") AnnotationAssertion( "C22H21N8O8PS4") AnnotationAssertion( "InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1") AnnotationAssertion( "ZCCUWMICIWSJIX-NQJJCJBVSA-N") AnnotationAssertion( "684.68500") AnnotationAssertion( "684.01028") AnnotationAssertion( "[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(NP(O)(O)=O)n1)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:229016-73-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21076711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21115453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21115454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21115455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21115456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21162631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21252841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21393213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21482570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21548186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21897727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22058102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22314524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22355258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22594846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22779432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22985880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:MX2012003411") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9535806") AnnotationAssertion( "Wikipedia:Ceftaroline_fosamil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,4-didehydrocepham-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(6R,7R)-7-({(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftarolina fosamilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftaroline fosamil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceftarolinum fosamilum") AnnotationAssertion( "CHEBI:70718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftaroline fosamil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (topoisomerase inhibitor) AnnotationAssertion( "An EC 5.99.1.* (miscellaneous isomerase) inhibitor that interferes with the action of any of the topoisomerases (enzymes that regulate the overwinding or underwinding of DNA).") AnnotationAssertion( "Wikipedia:Topoisomerase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "topoisomerase inhibitors") AnnotationAssertion( "CHEBI:70727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "topoisomerase inhibitor") SubClassOf( ) # Class: (ceftaroline) AnnotationAssertion( "A cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections.") AnnotationAssertion( "0") AnnotationAssertion( "C22H20N8O5S4") AnnotationAssertion( "InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1") AnnotationAssertion( "RGFBRLNVZCCMSV-BIRGHMBHSA-N") AnnotationAssertion( "604.70500") AnnotationAssertion( "604.04395") AnnotationAssertion( "[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\\c1nsc(N)n1)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:189345-04-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16048970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22294860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22330908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22355258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22357801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22398650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22467630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22470115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22491687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22547933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22733066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22764328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22796201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22869564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23023107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23027193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23070161") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9532372") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,7R)-7-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-3-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "PPI 0903M") AnnotationAssertion(Annotation( "ChemIDplus") "T 91825") AnnotationAssertion(Annotation( "ChemIDplus") "T-91825") AnnotationAssertion( "CHEBI:70729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceftaroline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lurasidone(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of lurasidone.") AnnotationAssertion( "+1") AnnotationAssertion( "C28H37N4O2S") AnnotationAssertion( "InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/p+1/t18-,19+,20-,21-,24+,25-/m0/s1") AnnotationAssertion( "PQXKDMSYBGKCJA-CVTJIBDQSA-O") AnnotationAssertion( "493.68400") AnnotationAssertion( "493.26317") AnnotationAssertion( "[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(1,2-benzothiazol-3-yl)-1-{[(1R,2R)-2-{[(3aR,4S,7R,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]methyl}cyclohexyl]methyl}piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lurasidone cation") AnnotationAssertion( "CHEBI:70734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lurasidone(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lurasidone) AnnotationAssertion( "An N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia.") AnnotationAssertion( "0") AnnotationAssertion( "C28H36N4O2S") AnnotationAssertion( "InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1") AnnotationAssertion( "PQXKDMSYBGKCJA-CVTJIBDQSA-N") AnnotationAssertion( "492.67600") AnnotationAssertion( "492.25590") AnnotationAssertion( "[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:367514-87-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19780705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21349227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21474903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21838595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22072817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22217440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22227609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22395527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22415605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22545643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22559286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22570547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22675261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22739469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22776634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22868411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22900950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22929996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22967786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23001538") AnnotationAssertion( "Patent:EP1637530") AnnotationAssertion( "Patent:EP1652848") AnnotationAssertion( "Patent:US2011263847") AnnotationAssertion( "Patent:US2011263848") AnnotationAssertion( "Patent:US2012115879") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11182976") AnnotationAssertion( "Wikipedia:Lurasidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aR,4S,7R,7aS)-2-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lurasidona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lurasidone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lurasidonum") AnnotationAssertion( "CHEBI:70735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lurasidone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dabigatran etexilate) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism.") AnnotationAssertion( "0") AnnotationAssertion( "C34H41N7O5") AnnotationAssertion( "InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)") AnnotationAssertion( "KSGXQBZTULBEEQ-UHFFFAOYSA-N") AnnotationAssertion( "627.73320") AnnotationAssertion( "627.31692") AnnotationAssertion( "CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:211915-06-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:211915-06-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:776") AnnotationAssertion( "HMDB:HMDB0015641") AnnotationAssertion( "KEGG:D07144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21265583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21429525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21542663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21748501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21859976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21881389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22276081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22298812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22318514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22422743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22431533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22488474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22536678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22563715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22564134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22669799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22782539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22803489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22995531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23476049") AnnotationAssertion( "Patent:US2011275824") AnnotationAssertion( "Patent:WO2007047608") AnnotationAssertion( "Patent:WO2011061080") AnnotationAssertion( "Patent:WO2012027543") AnnotationAssertion( "Patent:WO2012077136") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15496119") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dabigatran etexilate") AnnotationAssertion( "CHEBI:70746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dabigatran etexilate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dabigatran etexilate(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of dabigatran etexilate.") AnnotationAssertion( "+1") AnnotationAssertion( "C34H42N7O5") AnnotationAssertion( "InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/p+1") AnnotationAssertion( "KSGXQBZTULBEEQ-UHFFFAOYSA-O") AnnotationAssertion( "628.74120") AnnotationAssertion( "628.32419") AnnotationAssertion( "[H+].CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dabigatran etexilate cation") AnnotationAssertion( "CHEBI:70751") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dabigatran etexilate(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dabigatran) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amoino group of N-pyridin-2-yl-beta-alanine. The active metabolite of the prodrug dabigatran etexilate, it acts as an anticoagulant which is used for the prevention of stroke and systemic embolism.") AnnotationAssertion( "0") AnnotationAssertion( "C25H25N7O3") AnnotationAssertion( "InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)") AnnotationAssertion( "YBSJFWOBGCMAKL-UHFFFAOYSA-N") AnnotationAssertion( "471.51110") AnnotationAssertion( "471.20189") AnnotationAssertion( "Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:211914-51-1") AnnotationAssertion( "KEGG:D09707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22215856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22227958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22314599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22378612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22413715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22431533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22458575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22595629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22645678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22700854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22722043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22786838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22834159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22854367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23020832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23476049") AnnotationAssertion( "Patent:US2006222640") AnnotationAssertion( "Patent:US2008015176") AnnotationAssertion( "Patent:US6087380") AnnotationAssertion( "Patent:WO2004014894") AnnotationAssertion( "Patent:WO2006004575") AnnotationAssertion( "Patent:WO2006103206") AnnotationAssertion( "Patent:WO2008009638") AnnotationAssertion( "Patent:WO2008009639") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9168207") AnnotationAssertion( "Wikipedia:Dabigatran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dabigatran") AnnotationAssertion( "CHEBI:70752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dabigatran") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Aurora kinase inhibitor) AnnotationAssertion( "Any protein kinase inhibitor that inhibits the action of an Aurora kinase (a group of serine/threonine kinases that are essential for cell proliferation).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19369091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21147253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22350019") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aurora kinase inhibitors") AnnotationAssertion( "CHEBI:70770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Aurora kinase inhibitor") SubClassOf( ) # Class: (capsaicin receptor antagonist) AnnotationAssertion( "Any substance which blocks the painful sensation of heat caused by capsaicin acting on the TRPV1 ion channel.") AnnotationAssertion( "Wikipedia:Discovery_and_development_of_TRPV1_antagonists") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "TRPV1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "TRPV1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "TrpV1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "TrpV1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "capsaicin antagonist") AnnotationAssertion(Annotation( "ChEBI") "capsaicin antagonists") AnnotationAssertion(Annotation( "ChEBI") "capsaicin receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential cation channel subfamily V member 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "transient receptor potential cation channel subfamily V member 1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "vanilloid receptor 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "vanilloid receptor 1 antagonists") AnnotationAssertion( "CHEBI:70774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "capsaicin receptor antagonist") SubClassOf( ) # Class: (PPAR modulator) AnnotationAssertion( "Any compound which acts on the peroxisome proliferator-activated receptor.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18566691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19746174") AnnotationAssertion( "Wikipedia:Peroxisome_proliferator-activated_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPAR modulators") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor modulator") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor modulators") AnnotationAssertion( "CHEBI:70781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "PPAR modulator") SubClassOf( ) # Class: (PPARalpha agonist) AnnotationAssertion( "A PPAR modulator which activates the peroxisome proliferator-activated receptor-alpha.") AnnotationAssertion( "Wikipedia:Peroxisome_proliferator-activated_receptor_alpha") AnnotationAssertion(Annotation( "ChEBI") "PPARalpha agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPAR-alpha agonist") AnnotationAssertion(Annotation( "ChEBI") "PPAR-alpha agonists") AnnotationAssertion(Annotation( "ChEBI") "PPARalpha agonists") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor-alpha agonist") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor-alpha agonists") AnnotationAssertion( "CHEBI:70782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "PPARalpha agonist") SubClassOf( ) SubClassOf( ) # Class: (glutamine derivative) AnnotationAssertion( "A glutamic acid derivative resulting from reaction of glutamine acid at the amino group, the carboxy group, or the side-chain carboxamide, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing glutamine residues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:70813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glutamine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dasatinib monohydrate) AnnotationAssertion( "A hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).") AnnotationAssertion( "0") AnnotationAssertion( "C22H28ClN7O3S") AnnotationAssertion( "InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2") AnnotationAssertion( "XHXFZZNHDVTMLI-UHFFFAOYSA-N") AnnotationAssertion( "506.02100") AnnotationAssertion( "505.16629") AnnotationAssertion( "O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:863127-77-9") AnnotationAssertion( "KEGG:D06414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18223208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19749489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21226671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233429") AnnotationAssertion( "Patent:WO2005077945") AnnotationAssertion( "Patent:WO2010067374") AnnotationAssertion( "Patent:WO2010139979") AnnotationAssertion( "Patent:WO2010139980") AnnotationAssertion( "Patent:WO2011095059") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14444783") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide--water (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 354825-03") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 35482503") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-chloro-6-methylphenyl)-2-((6-(4-(2- hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sprycel") AnnotationAssertion(Annotation( "ChemIDplus") "dasatinib") AnnotationAssertion(Annotation( "ChemIDplus") "dasatinib hydrate") AnnotationAssertion(Annotation( "ChEBI") "dasatinib.H2O") AnnotationAssertion( "CHEBI:70839") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dasatinib monohydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalaldehyde) AnnotationAssertion( "A dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O2") AnnotationAssertion( "InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H") AnnotationAssertion( "ZWLUXSQADUDCSB-UHFFFAOYSA-N") AnnotationAssertion( "134.13200") AnnotationAssertion( "134.03678") AnnotationAssertion( "O=Cc1ccccc1C=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:643-79-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:643-79-8") AnnotationAssertion( "MetaCyc:CPD-15790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22125154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22142597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22209913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22265492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22274813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22302311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22365687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22386808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22387681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22456683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22565021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22655374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22679834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22727326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22750687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22919412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22940347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22953887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22980868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23017876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23018892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23055332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23084889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23099097") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:878317") AnnotationAssertion( "Wikipedia:Phthalaldehyde") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benzene-1,2-dicarbaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Benzenedicarboxaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2-Diformylbenzene") AnnotationAssertion(Annotation( "ChEBI") "OPA") AnnotationAssertion(Annotation( "ChEBI") "OPTA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phthalaldialdehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phthaldialdehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalic aldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalic dialdehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Phthalic dicarboxaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "Phthalyldicarboxaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Phthaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "o-Phthaldialdehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Phthaldialdehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-Phthalicdicarboxaldehyde") AnnotationAssertion(Annotation( "ChEBI") "o-phthalaldehyde") AnnotationAssertion( "CHEBI:70851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalaldehyde") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antileishmanial agent) AnnotationAssertion( "An antiprotozoal drug used to treat or prevent infections caused by protozoan parasites that belong to the genus Leishmania.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antileishmanial agents") AnnotationAssertion(Annotation( "ChEBI") "antileishmanial drug") AnnotationAssertion(Annotation( "ChEBI") "antileishmanial drugs") AnnotationAssertion( "CHEBI:70868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antileishmanial agent") SubClassOf( ) # Class: (alkane-alpha,omega-diammonium(2+)) AnnotationAssertion( "An organic cation obtained by protonation of the amino groups of any alkane-alpha,omega-diamine; major species at pH 7.3.") AnnotationAssertion( "+2") AnnotationAssertion( "(CH2)n.C2H10N2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an alkane-alpha,omega-diamine") AnnotationAssertion( "CHEBI:70977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkane-alpha,omega-diammonium(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (G-protein-coupled receptor agonist) AnnotationAssertion( "An agonist that binds to and activates G-protein-coupled receptors") AnnotationAssertion( "Wikipedia:G_protein-coupled_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "G-protein-coupled receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "GPCR agonist") AnnotationAssertion(Annotation( "ChEBI") "GPCR agonists") AnnotationAssertion( "CHEBI:70998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "G-protein-coupled receptor agonist") SubClassOf( ) # Class: (perampanel) AnnotationAssertion( "A member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C23H15N3O") AnnotationAssertion( "InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H") AnnotationAssertion( "PRMWGUBFXWROHD-UHFFFAOYSA-N") AnnotationAssertion( "349.38470") AnnotationAssertion( "349.12151") AnnotationAssertion( "O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:380917-97-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:380917-97-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4684") AnnotationAssertion( "KEGG:D08964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21635236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21686307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21883097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22161845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22433907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22517103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22650169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22776828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22788917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22843280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22913800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23093905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23114872") AnnotationAssertion( "Patent:EP1875912") AnnotationAssertion( "Patent:US2008108603") AnnotationAssertion( "Patent:US2009088574") AnnotationAssertion( "Patent:WO2006107859") AnnotationAssertion( "Patent:WO2008111590") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343244") AnnotationAssertion( "Wikipedia:Perampanel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(6'-oxo-1'-phenyl-1',6'-dihydro-2,3'-bipyridin-5'-yl)benzonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(2-Cyanophenyl)-5-(2-pyridyl)-1-phenyl-1,2-dihydropyridin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "E 2007") AnnotationAssertion(Annotation( "ChemIDplus") "E2007") AnnotationAssertion(Annotation( "ChemIDplus") "ER-155055-90") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Fycompa") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "perampanel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "perampanelum") AnnotationAssertion( "CHEBI:71013") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perampanel") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (AMPA receptor antagonist) AnnotationAssertion( "An antagonist at the AMPA receptor.") AnnotationAssertion( "Wikipedia:AMPA_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AMPA receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid receptor antagonists") AnnotationAssertion( "CHEBI:71014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "AMPA receptor antagonist") SubClassOf( ) # Class: (omacetaxine mepesuccinate) AnnotationAssertion( "A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C29H39NO9") AnnotationAssertion( "InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1") AnnotationAssertion( "HYFHYPWGAURHIV-JFIAXGOJSA-N") AnnotationAssertion( "545.62130") AnnotationAssertion( "545.26248") AnnotationAssertion( "[H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:5687925") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26833-87-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:26833-87-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4677") AnnotationAssertion( "KEGG:D08956") AnnotationAssertion( "LINCS:LSM-3716") AnnotationAssertion( "PDBeChem:HMT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20971952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21152934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21258877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21294709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21415308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21418889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21468038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21509439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21845438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21916787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22040954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22054289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22075327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22289991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22580751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22714632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22896000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22898909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22917222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22967374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23053254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23059828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23086639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23109844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23456623") AnnotationAssertion( "Patent:US2010240887") AnnotationAssertion( "Patent:WO2007089878") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5687925") AnnotationAssertion( "Wikipedia:Omacetaxine_mepesuccinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-homoharringtonine") AnnotationAssertion(Annotation( "ChEBI") "(2'R,3S,4S,5R)-(-)-homoharringtonine") AnnotationAssertion(Annotation( "ChemIDplus") "CGX-635") AnnotationAssertion(Annotation( "KEGG_DRUG") "Homoharringtonine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Synribo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mepesuccinate d'omacetaxine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mepesuccinato de omacetaxina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "omacetaxine mepesuccinate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "omacetaxini mepesuccinas") AnnotationAssertion( "CHEBI:71019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omacetaxine mepesuccinate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alcaftadine) AnnotationAssertion( "An imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21N3O") AnnotationAssertion( "InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3") AnnotationAssertion( "MWTBKTRZPHJQLH-UHFFFAOYSA-N") AnnotationAssertion( "307.38950") AnnotationAssertion( "307.16846") AnnotationAssertion( "[H]C(=O)c1cnc2C(=C3CCN(C)CC3)c3ccccc3CCn12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147084-10-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:147084-10-4") AnnotationAssertion( "DrugBank:DB06766") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4165") AnnotationAssertion( "HMDB:HMDB0015670") AnnotationAssertion( "KEGG:D06552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21250860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21314437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21339800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21340041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21383667") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21752782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22811343") AnnotationAssertion( "Patent:CN101460176") AnnotationAssertion( "Patent:KR20080110881") AnnotationAssertion( "Patent:MX2008012657") AnnotationAssertion( "Patent:US2008051385") AnnotationAssertion( "Patent:US2008139531") AnnotationAssertion( "Patent:US2012094978") AnnotationAssertion( "Patent:US5468743") AnnotationAssertion( "Patent:WO2007117971") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13759211") AnnotationAssertion( "Wikipedia:Alcaftadine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lastacaft") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alcaftadina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alcaftadine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alcaftadine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alcaftadinum") AnnotationAssertion( "CHEBI:71023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alcaftadine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazobenzazepine) AnnotationAssertion( "Any organic heterotricyclic compound that consists of an imidazole ring ortho-fused to a benzazepine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazobenzazepine") SubClassOf( ) SubClassOf( ) # Class: (carglumic acid) AnnotationAssertion( "A urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C6H10N2O5") AnnotationAssertion( "InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1") AnnotationAssertion( "LCQLHJZYVOQKHU-VKHMYHEASA-N") AnnotationAssertion( "190.15400") AnnotationAssertion( "190.05897") AnnotationAssertion( "NC(=O)N[C@@H](CCC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1188-38-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1188-38-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1188-38-1") AnnotationAssertion( "DrugBank:DB06775") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3068") AnnotationAssertion( "HMDB:HMDB0015673") AnnotationAssertion( "KEGG:C05829") AnnotationAssertion( "KEGG:D07130") AnnotationAssertion( "MetaCyc:N-CARBAMYL-L-GLUTAMATE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15055204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17421020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18234091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18516804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18604903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20410539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21207059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21225012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21403788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21941437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22858088") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727929") AnnotationAssertion( "Wikipedia:Carglumic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-carbamoyl-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(2S)-2-(carbamoylamino)pentanedioic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Carbaglu") AnnotationAssertion(Annotation( "ChemIDplus") "Carbamino-L-glutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Carbamylglutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "L-N-Carbamoylglutamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Ureidoglutaric acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acide carglumique") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acido carglumico") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "acidum carglumicum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "carglumic acid") AnnotationAssertion( "CHEBI:71028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carglumic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (orphan drug) AnnotationAssertion( "Any drug that has been developed specifically for treatment of a rare medical condition, the condition itself being known as an orphan disease.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20036435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20800761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21180460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21682893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21947805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22363762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22371464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22731105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22739138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22747423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22814659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22814660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22973866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22989856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23013790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23090701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23109143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23129684") AnnotationAssertion( "Wikipedia:Orphan_drug") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "orphan drugs") AnnotationAssertion( "CHEBI:71031") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orphan drug") SubClassOf( ) # Class: (carbamylphosphate synthetase I activator) AnnotationAssertion( "Any compound that binds and activates the enzyme carbamylphosphate synthetase I.") AnnotationAssertion( "Wikipedia:Carbamoyl_phosphate_synthetase_I") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbamylphosphate synthetase I activators") AnnotationAssertion( "CHEBI:71033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamylphosphate synthetase I activator") SubClassOf( ) # Class: (octasaccharide derivative) AnnotationAssertion( "An oligosaccharide derivative that is formally obtained from an octasaccharide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "octasaccharide derivatives") AnnotationAssertion( "CHEBI:71061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octasaccharide derivative") SubClassOf( ) # Class: (2,5-dihydroxybenzenesulfonic acid) AnnotationAssertion( "A dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6O5S") AnnotationAssertion( "InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)") AnnotationAssertion( "IKQCSJBQLWJEPU-UHFFFAOYSA-N") AnnotationAssertion( "190.17400") AnnotationAssertion( "189.99359") AnnotationAssertion( "Oc1ccc(O)c(c1)S(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88-46-0") AnnotationAssertion( "LINCS:LSM-5788") AnnotationAssertion( "PDBeChem:DBX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1100669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2212628") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,5-dihydroxybenzenesulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,5-Dihydroxybenzenesulphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Dobesilic acid") AnnotationAssertion( "CHEBI:71157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,5-dihydroxybenzenesulfonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (H1-receptor agonist) AnnotationAssertion( "A histamine agonist that binds to and activates H1-receptors.") AnnotationAssertion( "Wikipedia:Histamine_H1_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "H1-receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "histamine H1-receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "histamine H1-receptor agonists") AnnotationAssertion( "CHEBI:71173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "H1-receptor agonist") SubClassOf( ) # Class: (Sir2 inhibitor) AnnotationAssertion( "An EC 3.5.1.98 (histone deacetylase) inhibitor that interferes with the action of Sir2.") AnnotationAssertion( "Wikipedia:Sir2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Sir2 inhibitors") AnnotationAssertion( "CHEBI:71181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sir2 inhibitor") SubClassOf( ) # Class: (liraglutide) AnnotationAssertion( "A lipopeptide that is an analogue of human GLP-1 in which the lysine residue at position 27 is replaced by arginine and a hexadecanoyl group attached to the remaining lysine via a glutamic acid spacer. Used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C172H265N43O51") AnnotationAssertion( "InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1") AnnotationAssertion( "YSDQQAXHVYUZIW-QCIJIYAXSA-N") AnnotationAssertion( "3751.20200") AnnotationAssertion( "3748.94646") AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:204656-20-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:204656-20-2") AnnotationAssertion( "DrugBank:DB06655") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4164") AnnotationAssertion( "KEGG:D06404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21964769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22038829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22051096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22338093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22382611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22405264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22443187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22446097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22536087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22569791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22587909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22727533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22851600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22862847") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22927782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22938097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22958381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22973968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22985213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23068961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23082308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23149376") AnnotationAssertion( "Patent:US2006160736") AnnotationAssertion( "Patent:WO2008011518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10331362") AnnotationAssertion( "Wikipedia:Liraglutide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N2()-(L-histidyl-L-alanyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-alpha-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl)-N(6)-(N-hexadecanoyl-L-gamma-glutamyl)-L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "NN 2211") AnnotationAssertion(Annotation( "ChemIDplus") "NN-2211") AnnotationAssertion(Annotation( "ChemIDplus") "NN2211") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Victoza") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "liraglutida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "liraglutide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "liraglutide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "liraglutidum") AnnotationAssertion( "CHEBI:71193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "liraglutide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucagon-like peptide-1 receptor agonist) AnnotationAssertion( "An agonist that binds to and activates glucagon-like peptide-1 (GLP-1) receptors.") AnnotationAssertion( "Wikipedia:GLP-1_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GLP-1 receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "GLP-1 receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "glucagon-like peptide-1 receptor agonists") AnnotationAssertion( "CHEBI:71196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucagon-like peptide-1 receptor agonist") SubClassOf( ) # Class: (tofacitinib) AnnotationAssertion( "A pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine substituted at position 4 by an N-methyl,N-(1-cyanoacetyl-4-methylpiperidin-3-yl)amino moiety. Used as its citrate salt to treat moderately to severely active rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H20N6O") AnnotationAssertion( "InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1") AnnotationAssertion( "UJLAWZDWDVHWOW-YPMHNXCESA-N") AnnotationAssertion( "312.36960") AnnotationAssertion( "312.16986") AnnotationAssertion( "C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:477600-75-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:477600-75-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4713") AnnotationAssertion( "KEGG:D09970") AnnotationAssertion( "LINCS:LSM-1227") AnnotationAssertion( "PDBeChem:MI1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21952978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21971513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22006202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22147632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22357358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22460142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22474037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22525048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22576568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22591402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607178") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22682022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22802024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22873530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22873531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22894574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22899318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22916341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22924949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23055694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23150969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23150970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23150971") AnnotationAssertion( "Patent:WO2007012953") AnnotationAssertion( "Patent:WO2007107318") AnnotationAssertion( "Patent:WO2010123919") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11647225") AnnotationAssertion( "Wikipedia:Tofacitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "CP 690550") AnnotationAssertion(Annotation( "DrugCentral") "CP-690550") AnnotationAssertion(Annotation( "KEGG_DRUG") "Tasocitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tofacitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tofacitinibum") AnnotationAssertion( "CHEBI:71200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tofacitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bepotastine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of bepotastine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H26ClN2O3") AnnotationAssertion( "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/p+1/t21-/m0/s1") AnnotationAssertion( "YWGDOWXRIALTES-NRFANRHFSA-O") AnnotationAssertion( "389.89600") AnnotationAssertion( "389.16265") AnnotationAssertion( "[H+].OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bepotastine cation") AnnotationAssertion(Annotation( "ChEBI") "betotastine cation") AnnotationAssertion(Annotation( "ChEBI") "betotastine(1+)") AnnotationAssertion( "CHEBI:71202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bepotastine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bepotastine) AnnotationAssertion( "An ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O3") AnnotationAssertion( "InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1") AnnotationAssertion( "YWGDOWXRIALTES-NRFANRHFSA-N") AnnotationAssertion( "388.88800") AnnotationAssertion( "388.15537") AnnotationAssertion( "OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125602-71-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:125602-71-3") AnnotationAssertion( "DrugBank:DB04890") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:341") AnnotationAssertion( "KEGG:D09705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20687621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21105284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22286689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23152650") AnnotationAssertion( "Patent:EP1336602") AnnotationAssertion( "Patent:US2010168433") AnnotationAssertion( "Patent:WO2008123701") AnnotationAssertion( "Patent:WO2008153289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7910270") AnnotationAssertion( "Wikipedia:Bepotastine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bepotastina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bepotastine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bepotastine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bepotastinum") AnnotationAssertion(Annotation( "ChEBI") "betotastine") AnnotationAssertion( "CHEBI:71204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bepotastine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prohormone) AnnotationAssertion( "Any intra-glandular substance that acts as a precursor of a hormone, usually having minimal hormonal effect itself. Prohormones generally help in amplifying the effect of existing hormones.") AnnotationAssertion( "Wikipedia:Prohormone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prohormones") AnnotationAssertion( "CHEBI:71212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prohormone") SubClassOf( ) # Class: (pazopanib(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of pazopanib.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H24N7O2S") AnnotationAssertion( "InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)/p+1") AnnotationAssertion( "CUIHSIWYWATEQL-UHFFFAOYSA-O") AnnotationAssertion( "438.52600") AnnotationAssertion( "438.17067") AnnotationAssertion( "[H+].C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pazopanib cation") AnnotationAssertion( "CHEBI:71218") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pazopanib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pazopanib) AnnotationAssertion( "A pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23N7O2S") AnnotationAssertion( "InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)") AnnotationAssertion( "CUIHSIWYWATEQL-UHFFFAOYSA-N") AnnotationAssertion( "437.520") AnnotationAssertion( "437.16339") AnnotationAssertion( "C1=C(C(=CC(=C1)NC=2N=CC=C(N2)N(C=3C=CC=4C(C3)=NN(C4C)C)C)S(N)(=O)=O)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:444731-52-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4118") AnnotationAssertion( "LINCS:LSM-1114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21394443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21766486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21811833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22112314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22190407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22341567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22359392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22595799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22679111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22688250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22716487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22733110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22733795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22759480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22766517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22861374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22917595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22984765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23054212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23064954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23072642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23088634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23135778") AnnotationAssertion( "Patent:US2008293691") AnnotationAssertion( "Patent:WO2006020564") AnnotationAssertion( "Patent:WO2007064753") AnnotationAssertion( "Patent:WO2007143483") AnnotationAssertion( "Patent:WO2011058179") AnnotationAssertion( "Patent:WO2011069053") AnnotationAssertion( "Patent:WO2011150044") AnnotationAssertion( "Patent:WO2012106302") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11646488") AnnotationAssertion( "Wikipedia:Pazopanib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)-2-methylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GW 78603") AnnotationAssertion(Annotation( "ChemIDplus") "GW786034") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pazopanib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pazopanibum") AnnotationAssertion( "CHEBI:71219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pazopanib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pralatrexate) AnnotationAssertion( "A pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma.") AnnotationAssertion( "0") AnnotationAssertion( "C23H23N7O5") AnnotationAssertion( "InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1") AnnotationAssertion( "OGSBUKJUDHAQEA-WMCAAGNKSA-N") AnnotationAssertion( "477.47260") AnnotationAssertion( "477.17607") AnnotationAssertion( "Nc1nc(N)c2nc(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146464-95-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:146464-95-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4117") AnnotationAssertion( "KEGG:D05589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20622807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20669794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20702104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20739433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21179031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21245435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21417858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21591544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21726160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21841501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21939422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21956523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22076116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22343388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22394596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22457602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22542448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22789917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22921318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23008944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23032692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23040436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23115213") AnnotationAssertion( "Patent:US2005267117") AnnotationAssertion( "Patent:US2011190305") AnnotationAssertion( "Patent:US6028071") AnnotationAssertion( "Patent:US6323205") AnnotationAssertion( "Patent:WO2007023243") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6624234") AnnotationAssertion( "Wikipedia:Pralatrexate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "10-Propargyl-10-deazaaminopterin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Folotyn") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 7786") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pralatrexate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pralatrexate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pralatrexato") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pralatrexatum") AnnotationAssertion( "CHEBI:71223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pralatrexate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavan-3,3',4',5,5',7-hexol) AnnotationAssertion( "A hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14O7") AnnotationAssertion( "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2") AnnotationAssertion( "XMOCLSLCDHWDHP-UHFFFAOYSA-N") AnnotationAssertion( "306.26750") AnnotationAssertion( "306.07395") AnnotationAssertion( "OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavan-3,3',4',5,5',7-hexol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((+)-epigallocatechin) AnnotationAssertion( "A flavan-3,3',4',5,5',7-hexol that has (2S,3S)-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14O7") AnnotationAssertion( "InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1") AnnotationAssertion( "XMOCLSLCDHWDHP-WFASDCNBSA-N") AnnotationAssertion( "306.26750") AnnotationAssertion( "306.07395") AnnotationAssertion( "O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-cis-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol") AnnotationAssertion(Annotation( "ChEBI") "(+)-cis-3,3',4',5,5',7-hexahydroxyflavane") AnnotationAssertion(Annotation( "ChEBI") "(+)-epi-gallocatechin") AnnotationAssertion(Annotation( "ChEBI") "(2S,3S)-(+)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol") AnnotationAssertion(Annotation( "ChEBI") "(2S,3S)-flavan-3,3',4',5,5',7-hexol") AnnotationAssertion(Annotation( "ChEBI") "(2S,3S)-flavan-3,5,7,3',4',5'-hexol") AnnotationAssertion( "CHEBI:71227") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-epigallocatechin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (telavancin) AnnotationAssertion( "A glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C80H106Cl2N11O27P") AnnotationAssertion( "InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1") AnnotationAssertion( "ONUMZHGUFYIKPM-MXNFEBESSA-N") AnnotationAssertion( "1755.63500") AnnotationAssertion( "1753.63743") AnnotationAssertion( "CCCCCCCCCCNCCN[C@@]1(C)C[C@@H](O[C@@H](C)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@@H]([C@H](O)c5ccc(Oc1cc3c2)c(Cl)c5)C(=O)N[C@H](C(O)=O)c1cc(O)c(CNCP(O)(O)=O)c(O)c1-c1cc4ccc1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:372151-71-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18443115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740298") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22078909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22123693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22174040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22411615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22416054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22491686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22508304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22547931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22575272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22619476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22668202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22687502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22855107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22867688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22890759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22916113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23030322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23083812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23129464") AnnotationAssertion( "Patent:WO2008085913") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9988046") AnnotationAssertion( "Wikipedia:Telavancin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N(3'')-[2-(decylamino)ethyl]-29-{[(phosphonomethyl)amino]methyl}vancomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "telavancin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "telavancina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "telavancine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "telavancinum") AnnotationAssertion( "CHEBI:71229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telavancin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydrochalcones) AnnotationAssertion( "Any ketone that is 1,3-diphenylpropanone and its derivatives obtained by substitution.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydrochalcones") SubClassOf( ) SubClassOf( ) # Class: (adenosine receptor antagonist) AnnotationAssertion( "An antagonist at any adenosine receptor.") AnnotationAssertion( "Wikipedia:Adenosine_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adenosine receptor antagonists") AnnotationAssertion( "CHEBI:71232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "adenosine receptor antagonist") SubClassOf( ) # Class: (asenapine(1+)) AnnotationAssertion( "A racemate consisting of equal amounts of (R,R)- and (S,S)-asenapine(1+)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-asenapine cation") AnnotationAssertion(Annotation( "ChEBI") "(+-)-asenapine(1+)") AnnotationAssertion(Annotation( "ChEBI") "asenapine cation") AnnotationAssertion( "CHEBI:71249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asenapine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-asenapine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of (R,R)-asenapine, obtained by protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H17ClNO") AnnotationAssertion( "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15-/m0/s1") AnnotationAssertion( "VSWBSWWIRNCQIJ-GJZGRUSLSA-O") AnnotationAssertion( "286.77600") AnnotationAssertion( "286.09932") AnnotationAssertion( "[H][C@@]12C[NH+](C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-asenapine cation") AnnotationAssertion( "CHEBI:71251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-asenapine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-asenapine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of (S,S)-asenapine, obtained by protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H17ClNO") AnnotationAssertion( "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15-/m1/s1") AnnotationAssertion( "VSWBSWWIRNCQIJ-HUUCEWRRSA-O") AnnotationAssertion( "286.77600") AnnotationAssertion( "286.09932") AnnotationAssertion( "[H][C@]12C[NH+](C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-ium") AnnotationAssertion(Annotation( "ChEBI") "(S,S)-asenapine cation") AnnotationAssertion( "CHEBI:71252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-asenapine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (asenapine) AnnotationAssertion( "A racemate consisting of equal amounts of (R,R)- and (S,S)-asenapine. Used as its maleate salt for the acute treatment of schizophrenia and acute treatment of manic or mixed episodes associated with bipolar I disorder with or without psychotic features.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65576-45-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21474903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21557265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21628604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21755540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21875607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22156709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22182459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22198448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22198451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22344545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22454251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22700206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22726414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22745558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22849428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22868059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22877962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22896826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22900950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22936407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23095277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23121334") AnnotationAssertion( "Patent:US2005119248") AnnotationAssertion( "Patent:US2006084692") AnnotationAssertion( "Patent:US2006229352") AnnotationAssertion( "Patent:WO2012038975") AnnotationAssertion( "Patent:WO2012040845") AnnotationAssertion( "Patent:WO2012123325") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3654823") AnnotationAssertion( "Wikipedia:Asenapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-asenapine") AnnotationAssertion(Annotation( "ChEBI") "(3aRS,12bRS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "asenapina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "asenapine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "asenapinum") AnnotationAssertion(Annotation( "ChemIDplus") "trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole") AnnotationAssertion( "CHEBI:71253") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "asenapine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole) AnnotationAssertion( "An organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16ClNO") AnnotationAssertion( "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3") AnnotationAssertion( "VSWBSWWIRNCQIJ-UHFFFAOYSA-N") AnnotationAssertion( "285.76800") AnnotationAssertion( "285.09204") AnnotationAssertion( "CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R,R)-asenapine) AnnotationAssertion( "A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16ClNO") AnnotationAssertion( "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1") AnnotationAssertion( "VSWBSWWIRNCQIJ-GJZGRUSLSA-N") AnnotationAssertion( "285.76800") AnnotationAssertion( "285.09204") AnnotationAssertion( "[H][C@@]12CN(C)C[C@@]1([H])c1cc(Cl)ccc1Oc1ccccc21") AnnotationAssertion( "LINCS:LSM-5679") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aR,12bR)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71256") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-asenapine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-asenapine) AnnotationAssertion( "A 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C17H16ClNO") AnnotationAssertion( "InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1") AnnotationAssertion( "VSWBSWWIRNCQIJ-HUUCEWRRSA-N") AnnotationAssertion( "285.76800") AnnotationAssertion( "285.09204") AnnotationAssertion( "[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc21") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:71257") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-asenapine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pitavastatin(1-)) AnnotationAssertion( "A hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C25H23FNO4") AnnotationAssertion( "InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1") AnnotationAssertion( "VGYFMXBACGZSIL-MCBHFWOFSA-M") AnnotationAssertion( "420.45280") AnnotationAssertion( "420.16166") AnnotationAssertion( "O[C@H](C[C@H](O)\\C=C\\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147511-69-1") AnnotationAssertion( "KEGG:C13334") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7952950") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate") AnnotationAssertion(Annotation( "ChEBI") "pitavastatin cation") AnnotationAssertion( "CHEBI:71260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pitavastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (saxagliptin) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C18H25N3O2") AnnotationAssertion( "InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1") AnnotationAssertion( "QGJUIPDUBHWZPV-SGTAVMJGSA-N") AnnotationAssertion( "315.41000") AnnotationAssertion( "315.19468") AnnotationAssertion( "[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:361442-04-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:361442-04-8") AnnotationAssertion( "DrugBank:DB06335") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4114") AnnotationAssertion( "HMDB:HMDB0015634") AnnotationAssertion( "KEGG:D08996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22001114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22066527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22098472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22132773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22149373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22221000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22232748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22292415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22313154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22313172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22334441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22349123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22496391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22564773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22668067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22776778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22823746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22932707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22943617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23137182") AnnotationAssertion( "Patent:US2005222242") AnnotationAssertion( "Patent:US2007172525") AnnotationAssertion( "Patent:WO2007078726") AnnotationAssertion( "Patent:WO2009022009") AnnotationAssertion( "Patent:WO2011125011") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10201614") AnnotationAssertion( "Wikipedia:Saxagliptin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)-2-azabicyclo(3.1.0)hexane-3-carbonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 477118") AnnotationAssertion(Annotation( "DrugBank") "BMS-477118") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "saxagliptin") AnnotationAssertion( "CHEBI:71272") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "saxagliptin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organophosphonate(2-)) AnnotationAssertion( "An organophosphonate oxoanion obtained by deprotonation of both phosphonate OH groups of any phosphonic acid.") AnnotationAssertion( "-2") AnnotationAssertion( "O3PR") AnnotationAssertion( "78.972") AnnotationAssertion( "78.95851") AnnotationAssertion( "[O-]P([O-])([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "organic phosphonate") AnnotationAssertion(Annotation( "ChEBI") "organophosphonate") AnnotationAssertion(Annotation( "ChEBI") "organophosphonate dianion") AnnotationAssertion( "CHEBI:71285") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organophosphonate(2-)") SubClassOf( ) SubClassOf( ) # Class: (glucan derivative) AnnotationAssertion( "A homopolysaccharide derivative which is formally derived from a glucan.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucan derivatives") AnnotationAssertion( "CHEBI:71298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucan derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.* (transferase) inhibitor) AnnotationAssertion( "An enzyme inhibitor that inhibits the action of a transferase (EC 2.*)") AnnotationAssertion( "Wikipedia:Transferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.* (transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "transferase inhibitors") AnnotationAssertion( "CHEBI:71300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.* (transferase) inhibitor") SubClassOf( ) # Class: (fusidate) AnnotationAssertion( "A steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C31H47O6") AnnotationAssertion( "InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1") AnnotationAssertion( "IECPWNUMDGFDKC-MZJAQBGESA-M") AnnotationAssertion( "515.70130") AnnotationAssertion( "515.33781") AnnotationAssertion( "[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD0-1606") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2Z)-2-[(17Z)-16beta-acetoxy-3alpha,11alpha-dihydroxy-4alpha,8alpha,10,14beta-tetramethyl-5alpha,9beta,13alpha-gonan-17-ylidene]-6-methylhept-5-enoate") AnnotationAssertion(Annotation( "UniProt") "fusidate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "MetaCyc") "fusidine") AnnotationAssertion(Annotation( "MetaCyc") "ramycin") AnnotationAssertion( "CHEBI:71321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fusidate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyridobenzodiazepine) AnnotationAssertion( "Any three-ring heterocyclic compound with a skeleton consisting of a pyridine ring ortho-fused to a benzodiazepine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyridobenzodiazepines") AnnotationAssertion( "CHEBI:71329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyridobenzodiazepine") SubClassOf( ) # Class: (minocycline(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group.") AnnotationAssertion( "-1") AnnotationAssertion( "C23H26N3O7") AnnotationAssertion( "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1") AnnotationAssertion( "DYKFCLLONBREIL-KVUCHLLUSA-M") AnnotationAssertion( "456.46840") AnnotationAssertion( "456.17762") AnnotationAssertion( "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2)N(C)C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20212112") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,7-dihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-2,5-diolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "minocycline anion") AnnotationAssertion( "CHEBI:71337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "minocycline(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (novobiocin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of novobiocin.") AnnotationAssertion( "-1") AnnotationAssertion( "C31H35N2O11") AnnotationAssertion( "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-1/t23-,25+,26-,29-/m1/s1") AnnotationAssertion( "YJQPYGGHQPGBLI-KGSXXDOSSA-M") AnnotationAssertion( "611.61640") AnnotationAssertion( "611.22463") AnnotationAssertion( "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20212112") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "novobiocin") AnnotationAssertion(Annotation( "ChEBI") "novobiocin anion") AnnotationAssertion( "CHEBI:71339") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "novobiocin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifampicin zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 5-hydroxy group to the tertiary amino group of rifampicin.") AnnotationAssertion( "0") AnnotationAssertion( "C43H58N4O12") AnnotationAssertion( "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1") AnnotationAssertion( "JQXXHWHPUNPDRT-WLSIYKJHSA-N") AnnotationAssertion( "822.94020") AnnotationAssertion( "822.40512") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CC[NH+](C)CC1)c(O)c4c3C2=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-acetoxy-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-4-ium-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "rifampicin") AnnotationAssertion( "CHEBI:71365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifampicin zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracycline(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of tetracycline obtained by deprotonation of the two enolic hydroxy groups and protonation of the tertiary amino group.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H23N2O8") AnnotationAssertion( "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/p-1/t9-,10-,15-,21+,22-/m0/s1") AnnotationAssertion( "OFVLGDICTFRJMM-WESIUVDSSA-M") AnnotationAssertion( "443.42660") AnnotationAssertion( "443.14599") AnnotationAssertion( "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,7,11-trihydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-2,5-diolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetracycline anion") AnnotationAssertion( "CHEBI:71392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracycline(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-adrenaline(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H14NO3") AnnotationAssertion( "InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1") AnnotationAssertion( "UCTWMZQNUQWSLP-VIFPVBQESA-O") AnnotationAssertion( "184.21240") AnnotationAssertion( "184.09682") AnnotationAssertion( "C[NH2+]C[C@H](O)c1ccc(O)c(O)c1") AnnotationAssertion( "MetaCyc:L-EPINEPHRINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-N-methylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(R)-adrenaline") AnnotationAssertion(Annotation( "ChEBI") "(R)-adrenaline cation") AnnotationAssertion(Annotation( "ChEBI") "L-epinephrine cation") AnnotationAssertion(Annotation( "ChEBI") "L-epinephrine(1+)") AnnotationAssertion( "CHEBI:71406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-adrenaline(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrofurantoin) AnnotationAssertion( "An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6N4O5") AnnotationAssertion( "InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+") AnnotationAssertion( "NXFQHRVNIOXGAQ-YCRREMRBSA-N") AnnotationAssertion( "238.157") AnnotationAssertion( "238.03382") AnnotationAssertion( "C1(N(/N=C/C=2OC(=CC2)[N+]([O-])=O)CC(N1)=O)=O") AnnotationAssertion( "CHEBI:7591") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-20-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-20-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-20-9") AnnotationAssertion( "DrugBank:DB00698") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1949") AnnotationAssertion( "KEGG:C07268") AnnotationAssertion( "KEGG:D00439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21567157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22252808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22285235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22508296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22535452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22722224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22779302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22787489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22836745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22857139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22869929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22876623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22923965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22929632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22977056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23016316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23109011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23113731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23114172") AnnotationAssertion( "Patent:US2610181") AnnotationAssertion( "Patent:US2898335") AnnotationAssertion( "Patent:US2927110") AnnotationAssertion( "Patent:WO2006019844") AnnotationAssertion( "Patent:WO2008103673") AnnotationAssertion( "Patent:WO2010065110") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8132135") AnnotationAssertion( "Wikipedia:Nitrofurantoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{[(5-nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((5-Nitrofurfurylidene)amino)hydantoin") AnnotationAssertion(Annotation( "ChemIDplus") "1-(5-Nitro-2-furfurylidenamino)hydantoin") AnnotationAssertion(Annotation( "ChemIDplus") "1-(5-Nitro-2-furfurylideneamino)hydantoin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-[(5-Nitrofurfurylidene)amino]hydantoin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-Nitrofurantoin") AnnotationAssertion(Annotation( "ChemIDplus") "N-(5-Nitrofurfurylidene)-1-aminohydantoin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nitrofurantoin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrofurantoina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrofurantoine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrofurantoinum") AnnotationAssertion( "CHEBI:71415") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrofurantoin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenazopyridine) AnnotationAssertion( "A diaminopyridine that is 2,6-diaminopyridine substituted at position 3 by a phenylazo group. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity.") AnnotationAssertion( "0") AnnotationAssertion( "C11H11N5") AnnotationAssertion( "InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)") AnnotationAssertion( "QPFYXYFORQJZEC-UHFFFAOYSA-N") AnnotationAssertion( "213.23850") AnnotationAssertion( "213.10145") AnnotationAssertion( "Nc1ccc(N=Nc2ccccc2)c(N)n1") AnnotationAssertion( "CHEBI:8057") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:184497") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-78-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-78-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:94-78-0") AnnotationAssertion( "DrugBank:DB01438") AnnotationAssertion( "HMDB:HMDB0015506") AnnotationAssertion( "KEGG:C07429") AnnotationAssertion( "KEGG:D08346") AnnotationAssertion( "LINCS:LSM-3705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19300288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19744778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20196783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20636989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20976818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21147318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21376167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21681956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21789523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21856805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22110938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22987905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23030327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:US2009247628") AnnotationAssertion( "Patent:WO2008033466") AnnotationAssertion( "Patent:WO2010071878") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:184497") AnnotationAssertion( "Wikipedia:Phenazopyridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(phenyldiazenyl)pyridine-2,6-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,6-Diamino-3-(phenylazo)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-Diamino-3-phenylazopyridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3-(Phenylazo)-2,6-pyridinediamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenazopiridina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "phenazopyridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenazopyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenazopyridinum") AnnotationAssertion( "CHEBI:71416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenazopyridine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (procarbazine) AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 4-[(2-methylhydrazino)methyl]benzoic acid with the amino group of isopropylamine. An antineoplastic chemotherapy drug used for treatment of Hodgkin's lymphoma. Metabolism yields azo-procarbazine and hydrogen peroxide, which results in the breaking of DNA strands.") AnnotationAssertion( "0") AnnotationAssertion( "C12H19N3O") AnnotationAssertion( "InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)") AnnotationAssertion( "CPTBDICYNRMXFX-UHFFFAOYSA-N") AnnotationAssertion( "221.29880") AnnotationAssertion( "221.15281") AnnotationAssertion( "CNNCc1ccc(cc1)C(=O)NC(C)C") AnnotationAssertion( "CHEBI:8432") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:671-16-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:671-16-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:671-16-9") AnnotationAssertion( "DrugBank:DB01168") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2272") AnnotationAssertion( "HMDB:HMDB0015299") AnnotationAssertion( "KEGG:C07402") AnnotationAssertion( "KEGG:D08423") AnnotationAssertion( "LINCS:LSM-2272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21420247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21703849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21870118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22423248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22708037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22744756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22851558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22913972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23071237") AnnotationAssertion( "Patent:BE618638") AnnotationAssertion( "Patent:US2007122414") AnnotationAssertion( "Patent:US2008107661") AnnotationAssertion( "Patent:US3520926") AnnotationAssertion( "Patent:US3830840") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:958270") AnnotationAssertion( "Wikipedia:Procarbazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(1-methylethyl)-4-[(2-methylhydrazino)methyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-2-(p-(isopropylcarbamoyl)benzyl)hydrazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Isopropylcarbamoylbenzyl)-1-methylhydrazine") AnnotationAssertion(Annotation( "ChemIDplus") "4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-4-Isopropylcarbamoylbenzyl-N'-methylhydrazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-Isopropyl-alpha-(2-methylhydrazino)-p-toluamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Isopropyl-p-(2-methylhydrazinomethyl)-benzamide") AnnotationAssertion(Annotation( "IUPAC") "N-isopropyl-4-[(2-methylhydrazino)methyl]benzamide") AnnotationAssertion(Annotation( "DrugBank") "Procarbazin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-(2-Methylhydrazinomethyl)-N-isopropylbenzamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "procarbazina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "procarbazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "procarbazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "procarbazinum") AnnotationAssertion( "CHEBI:71417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procarbazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenazopyridine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of phenazopyridine.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H12N5") AnnotationAssertion( "InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+") AnnotationAssertion( "QPFYXYFORQJZEC-FOCLMDBBSA-O") AnnotationAssertion( "214.24650") AnnotationAssertion( "214.10872") AnnotationAssertion( "[H+].Nc1ccc(\\N=N\\c2ccccc2)c(N)n1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phenazopyridine cation") AnnotationAssertion( "CHEBI:71420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenazopyridine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (procarbazine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of procarbazine.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H20N3O") AnnotationAssertion( "InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)/p+1") AnnotationAssertion( "CPTBDICYNRMXFX-UHFFFAOYSA-O") AnnotationAssertion( "222.30670") AnnotationAssertion( "222.16009") AnnotationAssertion( "[H+].CNNCc1ccc(cc1)C(=O)NC(C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "procarbazine cation") AnnotationAssertion( "CHEBI:71431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procarbazine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.3.1.85 (fatty acid synthase) inhibitor) AnnotationAssertion( "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of fatty acid synthase (EC 2.3.1.85), a multi-enzyme protein involved in fatty acid synthesis.") AnnotationAssertion( "Wikipedia:Fatty-acid_synthase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(FAS) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.85 (fatty acid synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.85 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.85 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating, oxoacyl- and enoyl-reducing and thioester-hydrolysing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating, oxoacyl- and enoyl-reducing and thioester-hydrolysing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid synthase (EC 2.3.1.85) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid synthase (EC 2.3.1.85) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid synthase inhibitors") AnnotationAssertion( "CHEBI:71476") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.1.85 (fatty acid synthase) inhibitor") SubClassOf( ) # Class: (PPARgamma agonist) AnnotationAssertion( "A PPAR modulator which activates the peroxisome proliferator-activated receptor-gamma.") AnnotationAssertion( "Wikipedia:Peroxisome_proliferator-activated_receptor_gamma") AnnotationAssertion(Annotation( "ChEBI") "PPARgamma agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PPAR-gamma agonist") AnnotationAssertion(Annotation( "ChEBI") "PPAR-gamma agonists") AnnotationAssertion(Annotation( "ChEBI") "PPARgamma agonists") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor-gamma agonist") AnnotationAssertion(Annotation( "ChEBI") "peroxisome proliferator-activated receptor-gamma agonists") AnnotationAssertion( "CHEBI:71554") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "PPARgamma agonist") SubClassOf( ) SubClassOf( ) # Class: (hydroxybenzoquinone) AnnotationAssertion( "Benzoquinones with at least one hydroxy substituent.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxybenzoquinones") AnnotationAssertion( "CHEBI:71648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxybenzoquinone") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (gamma-amino acid anion) AnnotationAssertion( "An amino-acid anion in which the amino group is situated gamma- to the carboxylate group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gamma-amino acid anions") AnnotationAssertion( "CHEBI:71666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-amino acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aldonate(1-)) AnnotationAssertion( "A carbohydrate acid anion obtained by deprotonation of any aldonic acid. Major structure at pH 7.3 of aldonate compounds.") AnnotationAssertion( "-1") AnnotationAssertion( "(CH2O)n.C2H3O3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aldonates") AnnotationAssertion( "CHEBI:71671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aldonate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyanidin(1-)) AnnotationAssertion( "An organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of cyanidin(1+).") AnnotationAssertion( "-1") AnnotationAssertion( "C15H9O6") AnnotationAssertion( "InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1") AnnotationAssertion( "VEVZSMAEJFVWIL-UHFFFAOYSA-M") AnnotationAssertion( "285.22840") AnnotationAssertion( "285.04046") AnnotationAssertion( "Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-591") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:8717136") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3,5-diolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "cyanidin") AnnotationAssertion( "CHEBI:71682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyanidin(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (insect repellent) AnnotationAssertion( "An insecticide that acts as a repellent to insects.") AnnotationAssertion( "Wikipedia:Insect_repellent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insect repellents") AnnotationAssertion( "CHEBI:71692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insect repellent") SubClassOf( ) # Class: (diterpene glycoside) AnnotationAssertion( "A terpene glycoside in which the terpene moiety is a diterpenoid.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diterpene glycosides") AnnotationAssertion( "CHEBI:71939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diterpene glycoside") SubClassOf( ) SubClassOf( ) # Class: (tadalafil) AnnotationAssertion( "A pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C22H19N3O4") AnnotationAssertion( "InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1") AnnotationAssertion( "WOXKDUGGOYFFRN-IIBYNOLFSA-N") AnnotationAssertion( "389.40400") AnnotationAssertion( "389.13756") AnnotationAssertion( "[H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1") AnnotationAssertion( "CHEBI:32177") AnnotationAssertion( "CHEBI:41488") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:171596-29-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:171596-29-5") AnnotationAssertion( "DrugBank:DB00820") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2553") AnnotationAssertion( "HMDB:HMDB0014958") AnnotationAssertion( "KEGG:D02008") AnnotationAssertion( "LINCS:LSM-4109") AnnotationAssertion( "PDBeChem:CIA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21056623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21680058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22014651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22328305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22494518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22776546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22816778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22971615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22982422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22996758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23033484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23072271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23118430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23140258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23190275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23216015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23219525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23234619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23312193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23346990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23347176") AnnotationAssertion( "Patent:EP2107059") AnnotationAssertion( "Patent:EP2238979") AnnotationAssertion( "Patent:US2003229080") AnnotationAssertion( "Patent:US2004157847") AnnotationAssertion( "Patent:WO2005068464") AnnotationAssertion( "Patent:WO2007113243") AnnotationAssertion( "Patent:WO2009144734") AnnotationAssertion( "Patent:WO2010049500") AnnotationAssertion( "Patent:WO2012107549") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9589181") AnnotationAssertion( "Wikipedia:Tadalafil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione") AnnotationAssertion(Annotation( "ChemIDplus") "(6R-trans)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione") AnnotationAssertion(Annotation( "PDBeChem") "6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Adcirca") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cialis") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tadalafil") AnnotationAssertion( "CHEBI:71940") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tadalafil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolmetin) AnnotationAssertion( "A monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate as a nonselective nonsteroidal anti-inflammatory drug.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO3") AnnotationAssertion( "InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)") AnnotationAssertion( "UPSPUYADGBWSHF-UHFFFAOYSA-N") AnnotationAssertion( "257.28450") AnnotationAssertion( "257.10519") AnnotationAssertion( "Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C") AnnotationAssertion( "CHEBI:9618") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26171-23-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:26171-23-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:26171-23-3") AnnotationAssertion( "DrugBank:DB00500") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2699") AnnotationAssertion( "HMDB:HMDB0014643") AnnotationAssertion( "KEGG:C07149") AnnotationAssertion( "KEGG:D02355") AnnotationAssertion( "LINCS:LSM-3852") AnnotationAssertion( "PDBeChem:TLT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1206489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19181568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19505209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20529813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20582193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20853464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21936545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22005020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22943177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23333829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3390998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:445955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6686452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8472518") AnnotationAssertion( "Patent:DE2836902") AnnotationAssertion( "Patent:MX2010012712") AnnotationAssertion( "Patent:WO2004069782") AnnotationAssertion( "Patent:WO2008017903") AnnotationAssertion( "Patent:WO2009072139") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:485305") AnnotationAssertion( "Wikipedia:Tolmetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-5-p-toluoylpyrrole-2-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tolmetin") AnnotationAssertion(Annotation( "DrugBank") "tolmetina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tolmetine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tolmetino") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tolmetinum") AnnotationAssertion( "CHEBI:71941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolmetin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor) AnnotationAssertion( "An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that blocks the action of 3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22996758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23343170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23346948") AnnotationAssertion( "Wikipedia:CGMP-specific_phosphodiesterase_type_5") AnnotationAssertion( "Wikipedia:PDE5_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-GMP 5'-nucleotidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-GMP 5'-nucleotidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-GMP phosphodiesterase (EC 3.1.4.35) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.35 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.35 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PDE5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDE5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cGMP phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cGMP phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cGMP-PDE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cGMP-PDE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-GMP phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic 3',5'-GMP phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic GMP phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic GMP phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic guanosine 3',5'-monophosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic guanosine 3',5'-monophosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclic guanosine 3',5'-phosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclic guanosine 3',5'-phosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "guanosine cyclic 3',5'-phosphate phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "guanosine cyclic 3',5'-phosphate phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase 5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase 5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase V inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphodiesterase V inhibitors") AnnotationAssertion(Annotation( "ChEBI") "type 5 phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "type 5 phosphodiesterase inhibitors") AnnotationAssertion( "CHEBI:71942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor") SubClassOf( ) # Class: (hydroxyflavan) AnnotationAssertion( "A member of the class of flavans in which one or more ring hydrogens are replaced by hydroxy groups.") AnnotationAssertion( "CHEBI:24036") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavanols") AnnotationAssertion(Annotation( "ChEBI") "hydroxyflavans") AnnotationAssertion( "CHEBI:72010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyflavan") SubClassOf( ) SubClassOf( ) # Class: (tolmetin(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of tolmetin, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H14NO3") AnnotationAssertion( "InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1") AnnotationAssertion( "UPSPUYADGBWSHF-UHFFFAOYSA-M") AnnotationAssertion( "256.27660") AnnotationAssertion( "256.09792") AnnotationAssertion( "Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tolmetin anion") AnnotationAssertion( "CHEBI:72213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolmetin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elvitegravir) AnnotationAssertion( "A quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C23H23ClFNO5") AnnotationAssertion( "InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1") AnnotationAssertion( "JUZYLCPPVHEVSV-LJQANCHMSA-N") AnnotationAssertion( "447.88400") AnnotationAssertion( "447.12488") AnnotationAssertion( "COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:697761-98-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:697761-98-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4300") AnnotationAssertion( "KEGG:D06677") AnnotationAssertion( "LINCS:LSM-5647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20040702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21044030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21505303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22015077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22197635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22256860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22347806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22571404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22766666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22789987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22886031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22992351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23028968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23114768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23123342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23136357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23231029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23253887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23341902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23372110") AnnotationAssertion( "Patent:WO2009089263") AnnotationAssertion( "Patent:WO2010137032") AnnotationAssertion( "Patent:WO2011004389") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10609264") AnnotationAssertion( "Wikipedia:Elvitegravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS 9137") AnnotationAssertion(Annotation( "KEGG_DRUG") "GS-9137") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "elvitegravir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "elvitegravirum") AnnotationAssertion( "CHEBI:72289") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elvitegravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobicistat) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications..") AnnotationAssertion( "0") AnnotationAssertion( "C40H53N7O5S2") AnnotationAssertion( "InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1") AnnotationAssertion( "ZCIGNRJZKPOIKD-CQXVEOKZSA-N") AnnotationAssertion( "776.02300") AnnotationAssertion( "775.35496") AnnotationAssertion( "CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1004316-88-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1004316-88-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20043009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20683270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21348537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22732469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22766666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22833060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22850510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22886031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23136357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23243633") AnnotationAssertion( "Patent:US2010256366") AnnotationAssertion( "Patent:WO2008010921") AnnotationAssertion( "Patent:WO2012151165") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13088386") AnnotationAssertion( "Wikipedia:Cobicistat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS 9350") AnnotationAssertion(Annotation( "ChemIDplus") "GS-9350") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cobicistat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cobicistat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "cobicistatum") AnnotationAssertion( "CHEBI:72291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobicistat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bedaquiline) AnnotationAssertion( "A quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria.") AnnotationAssertion( "0") AnnotationAssertion( "C32H31BrN2O2") AnnotationAssertion( "InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1") AnnotationAssertion( "QUIJNHUBAXPXFS-XLJNKUFUSA-N") AnnotationAssertion( "555.50500") AnnotationAssertion( "554.15689") AnnotationAssertion( "COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:654653-93-7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:843663-66-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4741") AnnotationAssertion( "KEGG:C14122") AnnotationAssertion( "KEGG:D09872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18948422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19954909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20038615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21659613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21858172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21877185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22126739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22155815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22279595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22391540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22470112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22615276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22622957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22762423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22828481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22991970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23291974") AnnotationAssertion( "Patent:WO2005117875") AnnotationAssertion( "Patent:WO2006067048") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10733008") AnnotationAssertion( "Wikipedia:Bedaquiline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol") AnnotationAssertion(Annotation( "ChemIDplus") "R 207910") AnnotationAssertion(Annotation( "ChemIDplus") "R207910") AnnotationAssertion(Annotation( "ChemIDplus") "TMC 207") AnnotationAssertion(Annotation( "ChemIDplus") "TMC-207") AnnotationAssertion(Annotation( "ChemIDplus") "TMC207") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bedaquilina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bedaquiline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bedaquiline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bedaquilinum") AnnotationAssertion( "CHEBI:72292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bedaquiline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (apixaban) AnnotationAssertion( "A pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C25H25N5O4") AnnotationAssertion( "InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)") AnnotationAssertion( "QNZCBYKSOIHPEH-UHFFFAOYSA-N") AnnotationAssertion( "459.49710") AnnotationAssertion( "459.19065") AnnotationAssertion( "COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:503612-47-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:503612-47-3") AnnotationAssertion( "DrugBank:DB06605") AnnotationAssertion( "KEGG:D03213") AnnotationAssertion( "PDBeChem:GG2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21318583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21954450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21985171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22250655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22398784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22686618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22759198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23033347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23043068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23179181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23212107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23218999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23305476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23312927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23342716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23344716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23351997") AnnotationAssertion( "Patent:US2007259913") AnnotationAssertion( "Patent:WO2007022165") AnnotationAssertion( "Patent:WO2008031782") AnnotationAssertion( "Patent:WO2010030983") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11244786") AnnotationAssertion( "Wikipedia:Apixaban") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 562247-01") AnnotationAssertion(Annotation( "DrugBank") "BMS-562247") AnnotationAssertion(Annotation( "ChemIDplus") "BMS-562247-01") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Eliquis") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "apixaban") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "apixaban") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "apixabanum") AnnotationAssertion( "CHEBI:72296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apixaban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lomitapide) AnnotationAssertion( "A member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia.") AnnotationAssertion( "0") AnnotationAssertion( "C39H37F6N3O2") AnnotationAssertion( "InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)") AnnotationAssertion( "MBBCVAKAJPKAKM-UHFFFAOYSA-N") AnnotationAssertion( "693.722") AnnotationAssertion( "693.27900") AnnotationAssertion( "C1(C(NCC(F)(F)F)=O)(CCCCN2CCC(CC2)NC(C3=C(C=CC=C3)C4=CC=C(C=C4)C(F)(F)F)=O)C=5C=CC=CC5C6=C1C=CC=C6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:182431-12-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:182431-12-5") AnnotationAssertion( "DrugBank:DB08827") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4721") AnnotationAssertion( "KEGG:D09637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17215532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20127562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21846156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22963620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23122767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23122768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23147576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24366202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25257075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25702706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26120010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26686567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27055957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27232459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27785928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28154305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28239069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28255870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28432645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28598687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28716835") AnnotationAssertion( "Patent:US2003162788") AnnotationAssertion( "Patent:US2008161279") AnnotationAssertion( "Patent:US2010273829") AnnotationAssertion( "Patent:US2011288064") AnnotationAssertion( "Patent:US2011288110") AnnotationAssertion( "Patent:US2012035204") AnnotationAssertion( "Patent:US2012071458") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13754976") AnnotationAssertion( "Wikipedia:Lomitapide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,2,2-trifluoroethyl)-9-{4-[4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidin-1-yl]butyl}-9H-fluorene-9-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AEGR 733") AnnotationAssertion(Annotation( "ChEBI") "AEGR 773") AnnotationAssertion(Annotation( "ChemIDplus") "AEGR-733") AnnotationAssertion(Annotation( "DrugBank") "AEGR-773") AnnotationAssertion(Annotation( "ChemIDplus") "AEGR733") AnnotationAssertion(Annotation( "ChEBI") "AEGR773") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 201038") AnnotationAssertion(Annotation( "DrugCentral") "BMS-201038") AnnotationAssertion(Annotation( "DrugCentral") "BMS201038") AnnotationAssertion(Annotation( "DrugCentral") "Juxtapid") AnnotationAssertion(Annotation( "DrugCentral") "Lojuxta") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomitapida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lomitapide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomitapide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lomitapidum") AnnotationAssertion( "CHEBI:72297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lomitapide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (MTP inhibitor) AnnotationAssertion( "An inhibitor that interferes with the action of MTP.") AnnotationAssertion( "Wikipedia:Microsomal_triglyceride_transfer_protein") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "MTP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MTTP inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MTTP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microsomal triglyceride transfer protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "microsomal triglyceride transfer protein inhibitors") AnnotationAssertion( "CHEBI:72298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "MTP inhibitor") SubClassOf( ) SubClassOf( ) # Class: (lomitapide(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide.") AnnotationAssertion( "+1") AnnotationAssertion( "C39H38F6N3O2") AnnotationAssertion( "InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)/p+1") AnnotationAssertion( "MBBCVAKAJPKAKM-UHFFFAOYSA-O") AnnotationAssertion( "694.72830") AnnotationAssertion( "694.28627") AnnotationAssertion( "FC(F)(F)CNC(=O)C1(CCCC[NH+]2CCC(CC2)NC(=O)c2ccccc2-c2ccc(cc2)C(F)(F)F)c2ccccc2-c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-{9-[(2,2,2-trifluoroethyl)carbamoyl]-9H-fluoren-9-yl}butyl)-4-({[4'-(trifluoromethyl)biphenyl-2-yl]carbonyl}amino)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lomitapide cation") AnnotationAssertion( "CHEBI:72302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lomitapide(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teduglutide) AnnotationAssertion( "A 33-membered polypeptide consisting of His, Gly, Asp, Gly, Ser, Phe, Ser, Asp, Glu, Met, Asn, Thr, Ile, Leu, Asp, Asn, Leu, Ala, Ala, Arg, Asp, Phe, Ile, Asn, Trp, Leu, Ile, Gln, Thr, Lys, Ile, Thr and Asp residues joined in sequence. A glucagon-like peptide-2 receptor agonist used for the treatment of short-bowel syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C164H252N44O55S") AnnotationAssertion( "InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1") AnnotationAssertion( "CILIXQOJUNDIDU-ASQIGDHWSA-N") AnnotationAssertion( "3752.08200") AnnotationAssertion( "3749.79954") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:197922-42-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:197922-42-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4718") AnnotationAssertion( "KEGG:D06053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19773525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19821509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19847163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21153865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21154171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21317170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21825090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22016579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22017694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22224470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22570676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22951144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22982184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23059393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23187965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23189208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23331163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23333663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23343999") AnnotationAssertion( "Patent:US2006135424") AnnotationAssertion( "Patent:US2011172152") AnnotationAssertion( "Patent:WO2007065147") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15460110") AnnotationAssertion( "Wikipedia:Teduglutide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-histidylglycyl-L-alpha-aspartylglycyl-L-seryl-L-phenylalanyl-L-seryl-L-alpha-aspartyl-L-alpha-glutamyl-L-methionyl-L-asparaginyl-L-threonyl-L-isoleucyl-L-leucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alanyl-L-alanyl-L-arginyl-L-alpha-aspartyl-L-phenylalanyl-L-isoleucyl-L-asparaginyl-L-tryptophyl-L-leucyl-L-isoleucyl-L-glutaminyl-L-threonyl-L-lysyl-L-isoleucyl-L-threonyl-L-aspartic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Gly2)GLP-2") AnnotationAssertion(Annotation( "ChemIDplus") "ALX 0600") AnnotationAssertion(Annotation( "ChemIDplus") "ALX-0600") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gattex") AnnotationAssertion(Annotation( "ChemIDplus") "Glucagon-like peptide II (2-glycine) (human)") AnnotationAssertion(Annotation( "ChemIDplus") "Gly(2)-GLP-2") AnnotationAssertion(Annotation( "ChEBI") "HGDGSFSDEMNTILDNLAARDFINWLIQTKITD") AnnotationAssertion(Annotation( "ChEBI") "His-Gly-Asp-Gly-Ser-Phe-Ser-Asp-Glu-Met-Asn-Thr-Ile-Leu-Asp-Asn-Leu-Ala-Ala-Arg-Asp-Phe-Ile-Asn-Trp-Leu-Ile-Gln-Thr-Lys-Ile-Thr-Asp") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "teduglutide") AnnotationAssertion( "CHEBI:72305") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teduglutide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucagon-like peptide-2 receptor agonist) AnnotationAssertion( "An agonist that binds to and activates glucagon-like peptide-2 (GLP-2) receptors.") AnnotationAssertion( "Wikipedia:Glucagon-like_peptide_2_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GLP-2 receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "GLP-2 receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "glucagon-like peptide-2 receptor agonists") AnnotationAssertion( "CHEBI:72311") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucagon-like peptide-2 receptor agonist") SubClassOf( ) # Class: (pasireotide) AnnotationAssertion( "A six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C58H66N10O9") AnnotationAssertion( "InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1") AnnotationAssertion( "VMZMNAABQBOLAK-DBILLSOUSA-N") AnnotationAssertion( "1047.20620") AnnotationAssertion( "1046.50142") AnnotationAssertion( "NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:396091-73-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:396091-73-9") AnnotationAssertion( "KEGG:D10147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20643121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20970474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21264796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21330405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21493671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21506098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21525729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21532334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21673137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21732759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22170729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22282526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22383336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22573933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22634958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22713526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22736724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22745760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22807497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22965070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23102680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23137853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23345100") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9469122") AnnotationAssertion( "Wikipedia:Pasireotide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclo[(2S)-2-phenylglycyl-D-tryptophyl-L-lysyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-aminoethyl)carbamoyl]oxy}-L-prolyl]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "SOM 230") AnnotationAssertion(Annotation( "ChemIDplus") "SOM-230") AnnotationAssertion(Annotation( "ChemIDplus") "SOM230") AnnotationAssertion(Annotation( "ChemIDplus") "cyclo((4R)-4-(2-aminoethylcarbamoyloxy)-L-prolyl-L-phenylglycyl-D-tryptophyl-L-lysyl-4-O-benzyl-L-tyrosyl-L- phenylalanyl-)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pasireotida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pasireotide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pasireotidum") AnnotationAssertion( "CHEBI:72312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pasireotide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pasireotide(2+)) AnnotationAssertion( "A cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide.") AnnotationAssertion( "+2") AnnotationAssertion( "C58H68N10O9") AnnotationAssertion( "InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1") AnnotationAssertion( "VMZMNAABQBOLAK-DBILLSOUSA-P") AnnotationAssertion( "1049.22210") AnnotationAssertion( "1048.51598") AnnotationAssertion( "[NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCC[NH3+])c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:72315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pasireotide(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cabozantinib) AnnotationAssertion( "A dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C28H24FN3O5") AnnotationAssertion( "InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)") AnnotationAssertion( "ONIQOQHATWINJY-UHFFFAOYSA-N") AnnotationAssertion( "501.50570") AnnotationAssertion( "501.17000") AnnotationAssertion( "COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:849217-68-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:849217-68-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4715") AnnotationAssertion( "KEGG:D10062") AnnotationAssertion( "LINCS:LSM-1195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20127563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21314233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21460789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21606412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21613405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21862995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21926191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22146228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22585997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23104465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23169517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23248244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23319755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23319797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23319867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23335077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337762") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23375349") AnnotationAssertion( "Patent:WO2012109510") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18631644") AnnotationAssertion( "Wikipedia:Cabozantinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 907351") AnnotationAssertion(Annotation( "ChemIDplus") "BMS-907351") AnnotationAssertion(Annotation( "ChemIDplus") "XL 184") AnnotationAssertion(Annotation( "ChemIDplus") "XL-184") AnnotationAssertion(Annotation( "ChemIDplus") "XL184") AnnotationAssertion( "CHEBI:72317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cabozantinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alogliptin) AnnotationAssertion( "A piperidine that is 3-methyl-2,4-dioxo-3,4-dihydropyrimidine carrying additional 2-cyanobenzyl and 3-aminopiperidin-1-yl groups at positions 1 and 2 respectively (the R-enantiomer). Used in the form of its benzoate salt for treatment of type 2 diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C18H21N5O2") AnnotationAssertion( "InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1") AnnotationAssertion( "ZSBOMTDTBDDKMP-OAHLLOKOSA-N") AnnotationAssertion( "339.39160") AnnotationAssertion( "339.16952") AnnotationAssertion( "Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:850649-61-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20040339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21205126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21397040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21431099") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21558879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21595274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21595275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21682833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21733058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21806314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22106975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22162539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22237690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22249941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22296609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22419732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22429011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22512582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22583697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22651127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22832924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23220949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23289982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23298374") AnnotationAssertion( "Patent:EP1970063") AnnotationAssertion( "Patent:US2007066635") AnnotationAssertion( "Patent:US2009275750") AnnotationAssertion( "Patent:WO2008028914") AnnotationAssertion( "Patent:WO2009022009") AnnotationAssertion( "Patent:WO2010072680") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10587993") AnnotationAssertion( "Wikipedia:Alogliptin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "alogliptin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alogliptina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alogliptine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "alogliptinum") AnnotationAssertion( "CHEBI:72323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alogliptin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alogliptin(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the primary amino function of alogliptin.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H22N5O2") AnnotationAssertion( "InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/p+1/t15-/m1/s1") AnnotationAssertion( "ZSBOMTDTBDDKMP-OAHLLOKOSA-O") AnnotationAssertion( "340.39960") AnnotationAssertion( "340.17680") AnnotationAssertion( "Cn1c(=O)cc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-1-[3-(2-cyanobenzyl)-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]piperidin-3-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alogliptin cation") AnnotationAssertion( "CHEBI:72326") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alogliptin(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl 5-aminolevulinate) AnnotationAssertion( "The methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NO3") AnnotationAssertion( "InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3") AnnotationAssertion( "YUUAYBAIHCDHHD-UHFFFAOYSA-N") AnnotationAssertion( "145.15640") AnnotationAssertion( "145.07389") AnnotationAssertion( "COC(=O)CCC(=O)CN") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33320-16-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:33320-16-0") AnnotationAssertion( "DrugBank:DB00992") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:168") AnnotationAssertion( "KEGG:D08204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21197524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21254852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21978711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22582911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22785615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22949035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22971196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23046014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23212624") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5921212") AnnotationAssertion( "Wikipedia:Methyl_Aminolevulinate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 5-amino-4-oxopentanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-aminolevulinic acid methyl ester") AnnotationAssertion(Annotation( "ChEMBL") "Methyl aminolevulinate") AnnotationAssertion(Annotation( "ChemIDplus") "aminolevulinic acid methyl ester") AnnotationAssertion(Annotation( "ChEBI") "methyl delta-aminolevulinate") AnnotationAssertion( "CHEBI:724125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl 5-aminolevulinate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (malachite green) AnnotationAssertion( "An organic chloride salt that is the monochloride salt of malachite green cation. Used as a green-coloured dye, as a counter-stain in histology, and for its anti-fungal properties in aquaculture.") AnnotationAssertion( "0") AnnotationAssertion( "C23H25ClN2") AnnotationAssertion( "InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1") AnnotationAssertion( "FDZZZRQASAIRJF-UHFFFAOYSA-M") AnnotationAssertion( "364.91100") AnnotationAssertion( "364.17063") AnnotationAssertion( "[Cl-].CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:569-64-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:569-64-2") AnnotationAssertion( "KEGG:C18367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22236952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22526306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22623907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23122763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23199816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23203820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23286983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23296502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23323052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25128680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25218224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25236201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25409587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25441361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25462308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25497025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25542168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25697373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25699703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25748983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25757145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25938698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25945894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26003716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26057094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26185924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26250058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26254991") AnnotationAssertion( "Patent:WO2008063374") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3580148") AnnotationAssertion( "Wikipedia:Malachite_green") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[4-(dimethylamino)phenyl](phenyl)methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4-(4-Dimethylaminobenzhydriylidene)cyclohexa-2,5-dienylidene)dimethylammonium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "(4-(alpha-(4-Dimethylamino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene dimethylammonium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Green 4") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 42000") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Green 4") AnnotationAssertion(Annotation( "ChemIDplus") "CI 42000") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Green 4") AnnotationAssertion(Annotation( "ChEBI") "diamond green B") AnnotationAssertion(Annotation( "ChEBI") "malachite green chloride") AnnotationAssertion(Annotation( "ChEBI") "malachite green chloride salt") AnnotationAssertion(Annotation( "ChEBI") "victoria green B") AnnotationAssertion( "CHEBI:72449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "malachite green") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-fluoroadenine) AnnotationAssertion( "An organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine.") AnnotationAssertion( "0") AnnotationAssertion( "C5H4FN5") AnnotationAssertion( "InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)") AnnotationAssertion( "WKMPTBDYDNUJLF-UHFFFAOYSA-N") AnnotationAssertion( "153.11720") AnnotationAssertion( "153.04507") AnnotationAssertion( "Nc1nc(F)nc2nc[nH]c12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:700-49-2") AnnotationAssertion( "PDBeChem:A2F") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19388075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3307790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9634004") AnnotationAssertion( "Patent:EP2070931") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11305663") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-fluoro-7H-purin-6-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Fad") AnnotationAssertion(Annotation( "ChemIDplus") "2-fluoro-1H-purin-6-amine") AnnotationAssertion(Annotation( "ChemIDplus") "2-fluoro-6-aminopurine") AnnotationAssertion(Annotation( "ChEBI") "2-fluoro-7(9)H-purin-6-ylamine") AnnotationAssertion(Annotation( "ChemIDplus") "BRN 0610958") AnnotationAssertion(Annotation( "ChEBI") "F-Ade") AnnotationAssertion(Annotation( "ChemIDplus") "NSC 27364") AnnotationAssertion(Annotation( "ChemIDplus") "SRI 774") AnnotationAssertion( "CHEBI:72457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-fluoroadenine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (provitamin B1) AnnotationAssertion( "A provitamin that can be converted into vitamin B1 by enzymes from animal tissues.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "provitamin B1s") AnnotationAssertion( "CHEBI:72470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "provitamin B1") SubClassOf( ) # Class: (2-(hydroxymethyl)piperidine-3,4,5-triol) AnnotationAssertion( "A hydroxypiperidine that has three hydroxy groups located at positions 3, 4 and 5 as well as a hydroxymethyl substituent at position 2.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(hydroxymethyl)piperidine-3,4,5-triols") AnnotationAssertion( "CHEBI:72490") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(hydroxymethyl)piperidine-3,4,5-triol") SubClassOf( ) # Class: (flavonoids) AnnotationAssertion( "Any organic molecular entity whose stucture is based on derivatives of a phenyl-substituted 1-phenylpropane possessing a C15 or C16 skeleton, or such a structure which is condensed with a C6-C3 lignan precursors. The term is a 'superclass' comprising all members of the classes of flavonoid, isoflavonoid, neoflavonoid, chalcones, dihydrochalcones, aurones, pterocarpan, coumestans, rotenoid, flavonolignan, homoflavonoid and flavonoid oligomers. Originally restricted to natural products, the term is also applied to synthetic compounds related to them.") AnnotationAssertion( "Wikipedia:Flavonoids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavonoid") AnnotationAssertion( "CHEBI:72544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonoids") SubClassOf( ) SubClassOf( ) # Class: (temozolomide) AnnotationAssertion( "An imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma.") AnnotationAssertion( "0") AnnotationAssertion( "C6H6N6O2") AnnotationAssertion( "InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)") AnnotationAssertion( "BPEGJWRSRHCHSN-UHFFFAOYSA-N") AnnotationAssertion( "194.15080") AnnotationAssertion( "194.05522") AnnotationAssertion( "Cn1nnc2c(ncn2c1=O)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85622-93-1") AnnotationAssertion( "DrugBank:DB00853") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2589") AnnotationAssertion( "HMDB:HMDB0014991") AnnotationAssertion( "KEGG:D06067") AnnotationAssertion( "LINCS:LSM-4590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22680781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22818211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23246370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23254891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23293540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23335050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23362460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23377829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23385995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23389760") AnnotationAssertion( "Patent:DE3231255") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5547136") AnnotationAssertion( "Wikipedia:Temozolomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "3-methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "8-carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "BRN 5547136") AnnotationAssertion(Annotation( "ChemIDplus") "CCRG 81045") AnnotationAssertion(Annotation( "ChemIDplus") "CCRG-81045") AnnotationAssertion(Annotation( "ChemIDplus") "CCRIS 8996") AnnotationAssertion(Annotation( "ChemIDplus") "M & B 39831") AnnotationAssertion(Annotation( "ChemIDplus") "M&B 39831") AnnotationAssertion(Annotation( "ChemIDplus") "MB 39831") AnnotationAssertion(Annotation( "ChemIDplus") "NSC 362856") AnnotationAssertion(Annotation( "ChemIDplus") "Sch 52365") AnnotationAssertion(Annotation( "ChEBI") "TMZ") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Temodal") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Temodar") AnnotationAssertion(Annotation( "ChemIDplus") "methazolastone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temozolomida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "temozolomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temozolomide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temozolomidum") AnnotationAssertion( "CHEBI:72564") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "temozolomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazotetrazine) AnnotationAssertion( "Any organic heterobicyclic compound containing ortho-fused imidazole and tetrazine rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazotetrazines") AnnotationAssertion( "CHEBI:72565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazotetrazine") SubClassOf( ) SubClassOf( ) # Class: (levobunolol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of levobunolol.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H26NO3") AnnotationAssertion( "InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1") AnnotationAssertion( "IXHBTMCLRNMKHZ-LBPRGKRZSA-O") AnnotationAssertion( "292.39320") AnnotationAssertion( "292.19072") AnnotationAssertion( "CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-tert-butyl-2-hydroxy-3-[(5-oxo-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "levobunolol cation") AnnotationAssertion( "CHEBI:72567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levobunolol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triazene derivative) AnnotationAssertion( "A nitrogen molecular entity resulting from the formal substitution of one or more of the hydrogens of triazene.") AnnotationAssertion( "0") AnnotationAssertion( "N3R3") AnnotationAssertion( "42.020") AnnotationAssertion( "42.00922") AnnotationAssertion( "[*]N=NN([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazene derivatives") AnnotationAssertion(Annotation( "ChEBI") "triazenes") AnnotationAssertion( "CHEBI:72573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazene derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-noradrenaline(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C8H12NO3") AnnotationAssertion( "InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1") AnnotationAssertion( "SFLSHLFXELFNJZ-QMMMGPOBSA-O") AnnotationAssertion( "170.187") AnnotationAssertion( "170.08117") AnnotationAssertion( "C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O") AnnotationAssertion( "PDBeChem:E5E") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(R)-noradrenaline") AnnotationAssertion(Annotation( "ChEBI") "(R)-noradrenaline cation") AnnotationAssertion(Annotation( "ChEBI") "(R)-noradrenalinium cation") AnnotationAssertion(Annotation( "ChEBI") "(R)-noradrenalinium(1+)") AnnotationAssertion( "CHEBI:72587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-noradrenaline(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (semisynthetic derivative) AnnotationAssertion( "Any organic molecular entity derived from a natural product by partial chemical synthesis.") AnnotationAssertion( "Wikipedia:Semisynthesis") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic compound") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic compounds") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic derivative") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic derivatives") AnnotationAssertion(Annotation( "ChEBI") "semisynthetic compound") AnnotationAssertion(Annotation( "ChEBI") "semisynthetic compounds") AnnotationAssertion(Annotation( "ChEBI") "semisynthetic derivatives") AnnotationAssertion( "CHEBI:72588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "semisynthetic derivative") SubClassOf( ) # Class: (spiroketal) AnnotationAssertion( "A cyclic ketal in which the ketal carbon is the only common atom of two rings.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19262920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20024126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21076755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21604735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22421755") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "spiroacetal") AnnotationAssertion(Annotation( "ChEBI") "spiroacetals") AnnotationAssertion(Annotation( "ChEBI") "spiroketals") AnnotationAssertion( "CHEBI:72600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spiroketal") SubClassOf( ) SubClassOf( ) # Class: (guanadrel(1+)) AnnotationAssertion( "A guanidinium ion resulting from the protonation of the guanidyl group of guanadrel.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H20N3O2") AnnotationAssertion( "InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1") AnnotationAssertion( "HPBNRIOWIXYZFK-UHFFFAOYSA-O") AnnotationAssertion( "214.28470") AnnotationAssertion( "214.15500") AnnotationAssertion( "NC(=[NH2+])NCC1COC2(CCCCC2)O1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amino[(1,4-dioxaspiro[4.5]dec-2-ylmethyl)amino]methaniminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:72602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "guanadrel(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pomalidomide) AnnotationAssertion( "An aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies.") AnnotationAssertion( "0") AnnotationAssertion( "C13H11N3O4") AnnotationAssertion( "InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)") AnnotationAssertion( "UVSMNLNDYGZFPF-UHFFFAOYSA-N") AnnotationAssertion( "273.24410") AnnotationAssertion( "273.07496") AnnotationAssertion( "Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19171-19-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:19171-19-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4746") AnnotationAssertion( "KEGG:D08976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22278747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22507799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22552008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22580766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22668122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22718823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22875080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22904257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22966948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23178378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23203815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23210501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23243282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23265189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23319574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23373782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23374145") AnnotationAssertion( "Patent:US2007004920") AnnotationAssertion( "Patent:US2007048327") AnnotationAssertion( "Patent:US2007155791") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8340987") AnnotationAssertion( "Wikipedia:Pomalidomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Amino-N-(2,6-dioxo-3-piperidyl)phthalimide") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione") AnnotationAssertion(Annotation( "ChemIDplus") "4-Aminothalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "CC 4047") AnnotationAssertion(Annotation( "ChemIDplus") "CC-4047") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pomalyst") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pomalidomide") AnnotationAssertion( "CHEBI:72690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pomalidomide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic molecule) AnnotationAssertion( "Any molecule that consists of at least one carbon atom as part of the electrically neutral entity.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic compound") AnnotationAssertion(Annotation( "ChEBI") "organic compounds") AnnotationAssertion(Annotation( "ChEBI") "organic molecules") AnnotationAssertion( "CHEBI:72695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic molecule") SubClassOf( ) SubClassOf( ) # Class: (chromenyliums) AnnotationAssertion( "Any organic cation that consists of a chromenylium skeleton and its substituted derivatives thereof.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzopyryliums") AnnotationAssertion( "CHEBI:72704") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chromenyliums") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bedaquiline(2+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline.") AnnotationAssertion( "+2") AnnotationAssertion( "C32H33BrN2O2") AnnotationAssertion( "InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+2/t30-,32-/m1/s1") AnnotationAssertion( "QUIJNHUBAXPXFS-XLJNKUFUSA-P") AnnotationAssertion( "557.52100") AnnotationAssertion( "556.17144") AnnotationAssertion( "COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:72706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bedaquiline(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flavonolignan) AnnotationAssertion( "Any lignan condensed with a 2-aryl-1-benzopyran skeleton and its substituted derivatives.") AnnotationAssertion( "Wikipedia:Flavonolignan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavonolignans") AnnotationAssertion( "CHEBI:72709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonolignan") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor) AnnotationAssertion( "An EC 2.3.2.* (aminoacyltransferase) inhibitor that interferes with the action of protein-glutamine gamma-glutamyltransferase (EC 2.3.2.13).") AnnotationAssertion( "Wikipedia:Transglutaminase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.13 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.13 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Factor XIIIa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "R-glutaminyl-peptide:amine gamma-glutamyl transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TG-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TG-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TG2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TG2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TGase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TGase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fibrin stabilizing factor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fibrin stabilizing factor inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fibrinoligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fibrinoligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutaminylpeptide gamma-glutamyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutaminylpeptide gamma-glutamyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "polyamine transglutaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "polyamine transglutaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine gamma-glutamyltransferase (EC 2.3.2.13) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine gamma-glutamyltransferase (EC 2.3.2.13) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine gamma-glutamyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine gamma-glutamyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine:amine gamma-glutamyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-glutamine:amine gamma-glutamyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tissue transglutaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tissue transglutaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "transglutaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "transglutaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "transglutaminase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "transglutaminase-2 inhibitors") AnnotationAssertion( "CHEBI:72716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor") SubClassOf( ) # Class: (flavonoid oligomer) AnnotationAssertion( "A phenylpropanoid obtained by the coupling of two or more units of aryl-substituted benzopyran units and their substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavonoid oligomers") AnnotationAssertion( "CHEBI:72720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavonoid oligomer") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (flavanone glycoside) AnnotationAssertion( "A member of the class of flavanones having one or more glycosyl residues attached at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flavanone glycosides") AnnotationAssertion( "CHEBI:72730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flavanone glycoside") SubClassOf( ) SubClassOf( ) # Class: (kanamycin C(4+)) AnnotationAssertion( "An organic cation obtained by protonation of the primary amino groups of kanamycin C.") AnnotationAssertion( "+4") AnnotationAssertion( "C18H40N4O11") AnnotationAssertion( "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "WZDRWYJKESFZMB-FQSMHNGLSA-R") AnnotationAssertion( "488.53040") AnnotationAssertion( "488.26716") AnnotationAssertion( "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+]") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-4823") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:13563334") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:13587408") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,3S,4R,6S)-4,6-diazaniumyl-3-[(3-azaniumyl-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2-azaniumyl-2-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "kanamycin C") AnnotationAssertion(Annotation( "ChEBI") "kanamycin C tetracation") AnnotationAssertion( "CHEBI:72755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin C(4+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kanamycin X(3+)) AnnotationAssertion( "An organic cation obtained by protonation of the primary amino groups of kanamycin X.") AnnotationAssertion( "+3") AnnotationAssertion( "C18H38N3O12") AnnotationAssertion( "InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1") AnnotationAssertion( "OHNBRQGGOHMIAP-NOAMYHISSA-Q") AnnotationAssertion( "488.50720") AnnotationAssertion( "488.24390") AnnotationAssertion( "[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-4824") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:21983602") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,3R,4S,6R)-4,6-diazaniumyl-3-(alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "kanamycin X") AnnotationAssertion(Annotation( "ChEBI") "kanamycin X trication") AnnotationAssertion( "CHEBI:72756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin X(3+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl hydrocarbon receptor agonist) AnnotationAssertion( "An agonist that binds to and activates aryl hydrocarbon receptors (AhRs).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AHR agonist") AnnotationAssertion(Annotation( "ChEBI") "AHR agonists") AnnotationAssertion(Annotation( "ChEBI") "AhR agonist") AnnotationAssertion(Annotation( "ChEBI") "AhR agonists") AnnotationAssertion(Annotation( "ChEBI") "aryl hydrocarbon receptor agonists") AnnotationAssertion( "CHEBI:72768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl hydrocarbon receptor agonist") SubClassOf( ) # Class: (carotogenesis inhibitor) AnnotationAssertion( "Any inhibitor of the biosynthesis of carotenoids.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carotogenesis inhibitors") AnnotationAssertion( "CHEBI:72773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carotogenesis inhibitor") SubClassOf( ) # Class: (EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor) AnnotationAssertion( "An EC 1.3.99.* (oxidoreductase acting on donor CH-CH group with other acceptors) inhibitor that interferes with the action of phytoene desaturase (zeta-carotene-forming), EC 1.3.99.29, an enzyme of carotenoid biosynthesis that converts phytoene into zeta-carotene (zeta-carotene) via the symmetrical introduction of two double bonds at the C-11 and C-11' positions of phytoene.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "15-cis-phytoene:acceptor oxidoreductase (zeta-carotene-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-cis-phytoene:acceptor oxidoreductase (zeta-carotene-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2-step phytoene desaturase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2-step phytoene desaturase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CrtIa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CrtIa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.29 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.29 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phytoene dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phytoene dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase (zeta-carotene-forming) (EC 1.3.99.29) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase (zeta-carotene-forming) (EC 1.3.99.29) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase (zeta-carotene-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase (zeta-carotene-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phytoene desaturase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "two-step phytoene desaturase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "two-step phytoene desaturase inhibitors") AnnotationAssertion( "CHEBI:72774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor") SubClassOf( ) # Class: (kanamycin X) AnnotationAssertion( "A kanamycin that is kanamycin A in which the 6'-amino group is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H35N3O12") AnnotationAssertion( "InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1") AnnotationAssertion( "OHNBRQGGOHMIAP-NOAMYHISSA-N") AnnotationAssertion( "485.48340") AnnotationAssertion( "485.22207") AnnotationAssertion( "N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O") AnnotationAssertion( "MetaCyc:CPD-4824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21983602") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,3R,4S,6R)-4,6-diamino-3-(alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "6'-deamino-6'-hydroxykanamycin A") AnnotationAssertion( "CHEBI:72797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin X") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (exopolysaccharide) AnnotationAssertion( "A biomacromolecule composed of carbohydrate residues which is secreted by a microorganism into the surrounding environment.") AnnotationAssertion( "MetaCyc:Exopolysaccharides") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11160795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11785425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1444258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15738217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16075348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17440912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18097339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19453747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20172021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20631870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20718297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2688547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6354590") AnnotationAssertion( "Wikipedia:Exopolysaccharide") AnnotationAssertion( "Wikipedia:Extracellular_polymeric_substance") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "exopolysaccharides") AnnotationAssertion(Annotation( "ChEBI") "extracellular polymeric substance") AnnotationAssertion(Annotation( "ChEBI") "extracellular polymeric substances") AnnotationAssertion( "CHEBI:72813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "exopolysaccharide") SubClassOf( ) # Class: (glycerophosphoethanolamine zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the phosphate to the amino group of any glycerophosphoethanolamine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycerophosphoethanolamine zwitterions") AnnotationAssertion( "CHEBI:72823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycerophosphoethanolamine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor) AnnotationAssertion( "An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the action of indoleamine 2,3-dioxygenase (EC 1.13.11.52).") AnnotationAssertion( "Wikipedia:Indoleamine_2,3-dioxygenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-tryptophan:oxygen 2,3-oxidoreductase (decyclizing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-tryptophan:oxygen 2,3-oxidoreductase (decyclizing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.52 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.52 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IDO inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IDO inhibitors") AnnotationAssertion(Annotation( "ChEBI") "indoleamine 2,3-dioxygenase (EC 1.13.11.52) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "indoleamine 2,3-dioxygenase (EC 1.13.11.52) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "indoleamine 2,3-dioxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "indoleamine 2,3-dioxygenase inhibitors") AnnotationAssertion( "CHEBI:72854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor") SubClassOf( ) # Class: (kanamycin D(3+)) AnnotationAssertion( "An organic cation obtained by protonation of the primary amino groups of kanamycin D.") AnnotationAssertion( "+3") AnnotationAssertion( "C18H38N3O12") AnnotationAssertion( "InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "NZCOZAMBHLSNDW-HNDNCJINSA-Q") AnnotationAssertion( "488.50720") AnnotationAssertion( "488.24390") AnnotationAssertion( "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-14138") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:22374809") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "kanamycin D") AnnotationAssertion( "CHEBI:72947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin D(3+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acetylcarnitine) AnnotationAssertion( "An O-acylcarnitine having acetyl as the acyl substituent.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO4") AnnotationAssertion( "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3") AnnotationAssertion( "RDHQFKQIGNGIED-UHFFFAOYSA-N") AnnotationAssertion( "203.23560") AnnotationAssertion( "203.11576") AnnotationAssertion( "CC(=O)OC(CC([O-])=O)C[N+](C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:870-77-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23315938") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4136458") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(acetyloxy)-4-(trimethylazaniumyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3-(acetyloxy)-4-(trimethylammonio)butanoate") AnnotationAssertion(Annotation( "ChemIDplus") "Acetyl-DL-carnitine") AnnotationAssertion(Annotation( "ChemIDplus") "DL-O-Acetylcarnitine") AnnotationAssertion(Annotation( "ChEBI") "acetylcarnitine") AnnotationAssertion( "CHEBI:73024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acetylcarnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deracoxib) AnnotationAssertion( "A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14F3N3O3S") AnnotationAssertion( "InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)") AnnotationAssertion( "WAZQAZKAZLXFMK-UHFFFAOYSA-N") AnnotationAssertion( "397.37200") AnnotationAssertion( "397.07080") AnnotationAssertion( "COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:169590-41-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:169590-41-4") AnnotationAssertion( "KEGG:D03689") AnnotationAssertion( "LINCS:LSM-3536") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7727810") AnnotationAssertion( "VSDB:2971") AnnotationAssertion( "Wikipedia:Deracoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Deramaxx") AnnotationAssertion(Annotation( "ChemIDplus") "SC 046") AnnotationAssertion(Annotation( "ChemIDplus") "SC 46") AnnotationAssertion(Annotation( "ChemIDplus") "SC 59046") AnnotationAssertion(Annotation( "ChemIDplus") "SC-59046") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "deracoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "deracoxibum") AnnotationAssertion( "CHEBI:73032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deracoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (parecoxib) AnnotationAssertion( "An N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18N2O4S") AnnotationAssertion( "InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)") AnnotationAssertion( "TZRHLKRLEZJVIJ-UHFFFAOYSA-N") AnnotationAssertion( "370.42200") AnnotationAssertion( "370.09873") AnnotationAssertion( "CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:198470-84-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:198470-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2063") AnnotationAssertion( "KEGG:D02709") AnnotationAssertion( "LINCS:LSM-5316") AnnotationAssertion( "PDBeChem:PXB") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8640266") AnnotationAssertion( "Wikipedia:Parecoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide") AnnotationAssertion(Annotation( "ChemIDplus") "SC 69124") AnnotationAssertion(Annotation( "ChemIDplus") "SC-69124") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "parecoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "parecoxibum") AnnotationAssertion( "CHEBI:73038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "parecoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-methylpyrrolidin-2-one) AnnotationAssertion( "A member of the class of pyrrolidine-2-ones that is pyrrolidin-2-one in which the hydrogen attached to the nitrogen is replaced by a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C5H9NO") AnnotationAssertion( "InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3") AnnotationAssertion( "SECXISVLQFMRJM-UHFFFAOYSA-N") AnnotationAssertion( "99.13110") AnnotationAssertion( "99.06841") AnnotationAssertion( "CN1CCCC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:106420") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:872-50-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:872-50-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:872-50-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2693") AnnotationAssertion( "KEGG:C11118") AnnotationAssertion( "PDBeChem:MB3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24446970") AnnotationAssertion( "PPDB:1643") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:106420") AnnotationAssertion( "Wikipedia:N-Methyl-2-pyrrolidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methylpyrrolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-Methyl-2-pyrrolidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methylazacyclopentan-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Methyl-2-pyrrolidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-alpha-pyrrolidinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-alpha-pyrrolidone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-gamma-butyrolactam") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "NMP") AnnotationAssertion( "CHEBI:7307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methylpyrrolidin-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (kanamycin D) AnnotationAssertion( "A kanamycin that is kanamycin A in which the 3''-amino group is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H35N3O12") AnnotationAssertion( "InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "NZCOZAMBHLSNDW-HNDNCJINSA-N") AnnotationAssertion( "485.48340") AnnotationAssertion( "485.22207") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion( "MetaCyc:CPD-14138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22374809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9134733") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3''-deamino-3''-hydroxykanamycin A") AnnotationAssertion( "CHEBI:73079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "kanamycin D") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hemiaminal) AnnotationAssertion( "Any organic amino compound that has an amino group and a hydroxy group attached to the same carbon atom. Hemiaminals are intermediates in the formation of imines by addition of an amine to an aldehyde or ketone; those derived from primary amines are particularly unstable.") AnnotationAssertion( "0") AnnotationAssertion( "CHNOR4") AnnotationAssertion( "43.025") AnnotationAssertion( "43.00581") AnnotationAssertion( "OC([*])([*])N([*])[*]") AnnotationAssertion( "Wikipedia:Hemiaminal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbinolamine") AnnotationAssertion(Annotation( "ChEBI") "carbinolamines") AnnotationAssertion(Annotation( "ChEBI") "hemiaminals") AnnotationAssertion( "CHEBI:73080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hemiaminal") SubClassOf( ) SubClassOf( ) # Class: (tazarotenic acid) AnnotationAssertion( "A thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17NO2S") AnnotationAssertion( "InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)") AnnotationAssertion( "IQIBKLWBVJPOQO-UHFFFAOYSA-N") AnnotationAssertion( "323.40900") AnnotationAssertion( "323.09800") AnnotationAssertion( "CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:118292-41-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11807455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12642475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7981424") AnnotationAssertion( "Patent:US2006020037") AnnotationAssertion( "Patent:WO2006022964") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9718318") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]nicotinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-((3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)ethynyl)-3-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "6-(2-(4,4-dimethylthiochroman-6-yl)ethynyl)nicotinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "AGN 190299") AnnotationAssertion(Annotation( "ChemIDplus") "AGN-190299") AnnotationAssertion(Annotation( "ChemIDplus") "Agn 190299") AnnotationAssertion( "CHEBI:73129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tazarotenic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of carbonyl reductase (NADPH), EC 1.1.1.184.") AnnotationAssertion( "Wikipedia:Carbonyl_reductase_(NADPH)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ALR3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ALR3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.184 (carbonyl reductase (NADPH)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.184 (carbonyl reductase (NADPH)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.184 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.184 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH2-dependent carbonyl reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH2-dependent carbonyl reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aldehyde reductase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH) (EC 1.1.1.184) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH) (EC 1.1.1.184) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase (NADPH2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carbonyl reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonspecific NADPH-dependent carbonyl reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nonspecific NADPH-dependent carbonyl reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 9-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 9-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "secondary-alcohol:NADP+ oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "secondary-alcohol:NADP+ oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic ketone reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic ketone reductase inhibitors") AnnotationAssertion( "CHEBI:73136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor") SubClassOf( ) # Class: (9-beta-D-arabinofuranosylguanine) AnnotationAssertion( "A purine nucleoside in which guanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It inhibits DNA synthesis and causes cell death.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13N5O5") AnnotationAssertion( "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9-/m1/s1") AnnotationAssertion( "NYHBQMYGNKIUIF-FJFJXFQQSA-N") AnnotationAssertion( "283.24070") AnnotationAssertion( "283.09167") AnnotationAssertion( "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38819-10-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12878202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14114497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19523826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2306735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3971358") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-9-(beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-(beta-D-arabinofuranosyl)guanine") AnnotationAssertion(Annotation( "ChemIDplus") "9-arabinofuranosylguanine") AnnotationAssertion( "CHEBI:73141") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-beta-D-arabinofuranosylguanine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trienoic fatty acid) AnnotationAssertion( "Any polyunsaturated fatty acid that contains three double bonds.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11115886") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trienoic fatty acids") AnnotationAssertion( "CHEBI:73155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trienoic fatty acid") SubClassOf( ) SubClassOf( ) # Class: (EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor) AnnotationAssertion( "An EC 1.11.1.* (peroxidases) inhibitor that inhibits the action of L-ascorbate peroxidase (EC 1.11.1.11).") AnnotationAssertion( "Wikipedia:L-ascorbate_peroxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.11 (L-ascorbate peroxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.11 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.11 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate peroxidase (EC 1.11.1.11) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate peroxidase (EC 1.11.1.11) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate peroxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate peroxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate:hydrogen-peroxide oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbate:hydrogen-peroxide oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbic acid peroxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbic acid peroxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbic acid-specific peroxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-ascorbic acid-specific peroxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ascorbate peroxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ascorbate peroxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ascorbic acid peroxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ascorbic acid peroxidase inhibitors") AnnotationAssertion( "CHEBI:73181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor") SubClassOf( ) # Class: (plant activator) AnnotationAssertion( "Any compound that protects plants by activating their defence mechanisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "plant activators") AnnotationAssertion( "CHEBI:73182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plant activator") SubClassOf( ) # Class: (EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor) AnnotationAssertion( "Any hydrolase inhibitor that interferes with the action of a hydrolase which acts on acid anhydrides (EC 3.6.*.*).") AnnotationAssertion( "CHEBI:76765") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.* (hydrolases acting on acid anhydrides) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.*.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acid anhydride hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acid anhydride hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of hydrolase acting on acid anhydride (EC 3.6.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of hydrolase acting on acid anhydride (EC 3.6.*)") AnnotationAssertion( "CHEBI:73216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor") SubClassOf( ) # Class: (helicin) AnnotationAssertion( "A beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16O7") AnnotationAssertion( "InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1") AnnotationAssertion( "BGOFCVIGEYGEOF-UJPOAAIJSA-N") AnnotationAssertion( "284.26190") AnnotationAssertion( "284.08960") AnnotationAssertion( "[H]C(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:618-65-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17880029") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89595") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-formylphenyl beta-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(beta-D-glucopyranosyloxy)benzaldehyde") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxybenzaldehyde beta-D-glucopyranoside") AnnotationAssertion(Annotation( "ChEBI") "salicylaldehyde beta-D-glucopyranoside") AnnotationAssertion( "CHEBI:73235") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "helicin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((-)-noscapine) AnnotationAssertion( "A benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23NO7") AnnotationAssertion( "InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1") AnnotationAssertion( "AKNNEGZIBPJZJG-MSOLQXFVSA-N") AnnotationAssertion( "413.421") AnnotationAssertion( "413.14745") AnnotationAssertion( "C1N([C@@](C2=C(C1)C=C3OCOC3=C2OC)([H])[C@@]4(C=5C=CC(=C(C5C(O4)=O)OC)OC)[H])C") AnnotationAssertion( "CHEBI:10321") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128-62-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:128-62-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:128-62-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1973") AnnotationAssertion( "HMDB:HMDB0033439") AnnotationAssertion( "KEGG:C09592") AnnotationAssertion( "KEGG:D01036") AnnotationAssertion( "KNApSAcK:C00001891") AnnotationAssertion( "LINCS:LSM-3997") AnnotationAssertion( "MetaCyc:CPD-14834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22079300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22546556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22653730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22671862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22733149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22848370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22935070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23117045") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:99933") AnnotationAssertion( "Wikipedia:Noscapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(-)-alpha-narcotine") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-narcotine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha-Narcotine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "noscapina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "noscapine") AnnotationAssertion(Annotation( "UniProt") "noscapine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "noscapine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "noscapinum") AnnotationAssertion( "CHEBI:73237") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(-)-noscapine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (NF-kappaB inhibitor) AnnotationAssertion( "An inhibitor of NF-kappaB (nuclear factor kappa-light-chain-enhancer of activated B cells), a protein complex involved in the transcription of DNA.") AnnotationAssertion( "Wikipedia:NF-%CE%BAB") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NF-kappaB inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nuclear factor kappa-light-chain-enhancer of activated B cells inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nuclear factor kappa-light-chain-enhancer of activated B cells inhibitors") AnnotationAssertion( "CHEBI:73240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "NF-kappaB inhibitor") SubClassOf( ) # Class: (midodrine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the primary amino group of midodrine.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H19N2O4") AnnotationAssertion( "InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1") AnnotationAssertion( "PTKSEFOSCHHMPD-UHFFFAOYSA-O") AnnotationAssertion( "255.29030") AnnotationAssertion( "255.13393") AnnotationAssertion( "COc1ccc(OC)c(c1)C(O)CNC(=O)C[NH3+]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-{[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino}-2-oxoethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:73243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "midodrine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl anthranilate) AnnotationAssertion( "A benzoate ester that is the methyl ester of anthranilic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C8H9NO2") AnnotationAssertion( "InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3") AnnotationAssertion( "VAMXMNNIEUEQDV-UHFFFAOYSA-N") AnnotationAssertion( "151.16260") AnnotationAssertion( "151.06333") AnnotationAssertion( "COC(=O)c1ccccc1N") AnnotationAssertion( "BPDB:1626") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-20-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:134-20-3") AnnotationAssertion( "HMDB:HMDB0029703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19645280") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20519632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21882683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22457628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22499556") AnnotationAssertion( "Patent:US2011104099") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606965") AnnotationAssertion( "Wikipedia:Methyl_anthranilate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Methoxycarbonyl)aniline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(Methoxycarbonyl)aniline") AnnotationAssertion(Annotation( "ChemIDplus") "2-Aminobenzoic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "2-Carbomethoxyaniline") AnnotationAssertion(Annotation( "ChemIDplus") "Anthranilic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl o-aminobenzoate") AnnotationAssertion(Annotation( "UniProt") "O-methyl anthranilate") AnnotationAssertion(Annotation( "ChemIDplus") "o-Aminobenzoic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "o-Carbomethoxyaniline") AnnotationAssertion( "CHEBI:73244") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl anthranilate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (deglymidodrine) AnnotationAssertion( "An aromatic ether that is 1,4-dimethoxybenzene which is substituted at position 2 by a 2-amino-1-hydroxyethyl group. The immediate and active metabolite of midrodine, it is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. Midrodine is used (generally as its hydrochloride salt) as a prodrug for deglymidodrine, which acts as a peripheral vasoconstrictor in the treatment of certain hypotensive states.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15NO3") AnnotationAssertion( "InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3") AnnotationAssertion( "VFRCNXKYZVQYLX-UHFFFAOYSA-N") AnnotationAssertion( "197.23100") AnnotationAssertion( "197.10519") AnnotationAssertion( "COc1ccc(OC)c(c1)C(O)CN") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3600-87-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15537169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16242885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23051063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3262168") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-amino-1-(2,5-dimethoxyphenyl)ethanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol") AnnotationAssertion(Annotation( "ChEBI") "(+/-)-2-amino-1-(2,5-dimethoxyphenyl)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2',5'-dimethoxyphenyl)aminoethanol") AnnotationAssertion(Annotation( "ChemIDplus") "ST-1059") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(aminomethyl)-2,5-dimethoxybenzenemethanol") AnnotationAssertion(Annotation( "ChEBI") "de-glymidodrine") AnnotationAssertion(Annotation( "ChemIDplus") "desglymidodrine") AnnotationAssertion( "CHEBI:73248") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "deglymidodrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclooxygenase 3 inhibitor) AnnotationAssertion( "A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 3.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12242329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12374850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14592546") AnnotationAssertion( "Wikipedia:COX-3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "COX-3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "COX-3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclo-oxygenase 3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase 3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclooxygenase-3 inhibitors") AnnotationAssertion( "CHEBI:73263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclooxygenase 3 inhibitor") SubClassOf( ) # Class: (sodium-glucose transport protein subtype 2 inhibitor) AnnotationAssertion( "Any inhibitor that interferes with the action of sodium-glucose transport protein subtype 2.") AnnotationAssertion( "Wikipedia:Sodium/glucose_cotransporter_2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SGLT2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SGLT2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium glucose co-transporter 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium glucose co-transporter 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium-glucose transport protein subtype 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sodium/glucose cotransporter 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sodium/glucose cotransporter 2 inhibitors") AnnotationAssertion( "CHEBI:73273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium-glucose transport protein subtype 2 inhibitor") SubClassOf( ) SubClassOf( ) # Class: (canagliflozin) AnnotationAssertion( "A C-glycosyl compound that is used (in its hemihydrate form) for treatment of type II diabetes via inhibition of sodium-glucose transport protein subtype 2.") AnnotationAssertion( "0") AnnotationAssertion( "C24H25FO5S") AnnotationAssertion( "InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1") AnnotationAssertion( "XTNGUQKDFGDXSJ-ZXGKGEBGSA-N") AnnotationAssertion( "444.518") AnnotationAssertion( "444.14067") AnnotationAssertion( "[C@@H]1([C@@H]([C@H]([C@@](O[C@@H]1CO)(C2=CC=C(C(=C2)CC=3SC(=CC3)C4=CC=C(C=C4)F)C)[H])O)O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:842133-18-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20690635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21457428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22226086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22355316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22492586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22548646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22621689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22632452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23087012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23279307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23412078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23464594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23563279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23564919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23585665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23590413") AnnotationAssertion( "Patent:US2008146515") AnnotationAssertion( "Patent:US2010099883") AnnotationAssertion( "Patent:US2012289694") AnnotationAssertion( "Patent:WO2009035969") AnnotationAssertion( "Patent:WO2011142478") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18362681") AnnotationAssertion( "Wikipedia:Canagliflozin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(Glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene") AnnotationAssertion( "CHEBI:73274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "canagliflozin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ospemifene) AnnotationAssertion( "An organochlorine compound that is a selective estrogen receptor modulator; used for treatment of dyspareunia.") AnnotationAssertion( "0") AnnotationAssertion( "C24H23ClO2") AnnotationAssertion( "InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-") AnnotationAssertion( "LUMKNAVTFCDUIE-VHXPQNKSSA-N") AnnotationAssertion( "378.89100") AnnotationAssertion( "378.13866") AnnotationAssertion( "OCCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128607-22-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:128607-22-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4749") AnnotationAssertion( "KEGG:D08958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10845810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11457665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19182697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19466874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19533603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19857095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20032798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20073065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20107426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20429673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20485909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21564348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21654612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21926925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22011753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22196312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23062036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23096251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23332519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23361170") AnnotationAssertion( "Patent:CN101636372") AnnotationAssertion( "Patent:EP2275098") AnnotationAssertion( "Patent:EP2286806") AnnotationAssertion( "Patent:US2005182143") AnnotationAssertion( "Patent:US2005187301") AnnotationAssertion( "Patent:US2005187302") AnnotationAssertion( "Patent:US2008207956") AnnotationAssertion( "Patent:US2011015448") AnnotationAssertion( "Patent:WO2005105052") AnnotationAssertion( "Patent:WO2010107475") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10283864") AnnotationAssertion( "Wikipedia:Ospemifene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethanol") AnnotationAssertion(Annotation( "KEGG_DRUG") "ospemifene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(4-Chloro-1,2-diphenyl-but-1-enyl)phenoxy)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)ethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Deamino-hydroxytoremifene") AnnotationAssertion(Annotation( "ChemIDplus") "FC-1271a") AnnotationAssertion(Annotation( "ChemIDplus") "Fc-1271") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Osphena") AnnotationAssertion( "CHEBI:73275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ospemifene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cholecystokinin antagonist) AnnotationAssertion( "A hormone antagonist that inhibits the action of the peptide hormone cholecystokinin.") AnnotationAssertion( "Wikipedia:Cholecystokinin_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CCK antagonist") AnnotationAssertion(Annotation( "ChEBI") "CCK antagonists") AnnotationAssertion(Annotation( "ChEBI") "cholecystokinin antagonists") AnnotationAssertion( "CHEBI:73296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cholecystokinin antagonist") SubClassOf( ) # Class: (scabicide) AnnotationAssertion( "An acaricide that kills mites of the genus Sarcoptes.") AnnotationAssertion( "Wikipedia:Scabicide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "scabicides") AnnotationAssertion( "CHEBI:73333") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "scabicide") SubClassOf( ) # Class: (ultraviolet filter) AnnotationAssertion( "A photochemical role realized in the absorption of ultraviolet light, for example to protect skin cells from damage.") AnnotationAssertion( "Wikipedia:UV_filter") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "UV filter") AnnotationAssertion(Annotation( "ChEBI") "UV filters") AnnotationAssertion(Annotation( "ChEBI") "ultraviolet filters") AnnotationAssertion( "CHEBI:73335") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ultraviolet filter") SubClassOf( ) # Class: (vulnerary) AnnotationAssertion( "A drug used in treating and healing of wounds.") AnnotationAssertion( "Wikipedia:Wound_healing") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vulneraries") AnnotationAssertion(Annotation( "ChEBI") "wound-healing agent") AnnotationAssertion(Annotation( "ChEBI") "wound-healing agents") AnnotationAssertion(Annotation( "ChEBI") "wound-healing drug") AnnotationAssertion(Annotation( "ChEBI") "wound-healing drugs") AnnotationAssertion( "CHEBI:73336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vulnerary") SubClassOf( ) # Class: (promegestone) AnnotationAssertion( "A progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30O2") AnnotationAssertion( "InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1") AnnotationAssertion( "QFFCYTLOTYIJMR-XMGTWHOFSA-N") AnnotationAssertion( "326.47240") AnnotationAssertion( "326.22458") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC") AnnotationAssertion( "CHEBI:34933") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34184-77-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34184-77-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2285") AnnotationAssertion( "KEGG:C14208") AnnotationAssertion( "KEGG:D08431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1563574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18979300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19250196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19429233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19962254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21228216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23466250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23597562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3386236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3748873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:570871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6169181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7647331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7979190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:885117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9749835") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5104746") AnnotationAssertion( "Wikipedia:Promegestone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17beta)-17-methyl-17-propionylestra-4,9-dien-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "17,21-dimethyl-19-norpregna-4,9(10)-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-methyl-17-propionylestra-4,9-dien-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "R 5020") AnnotationAssertion(Annotation( "ChemIDplus") "RU5020") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "promegestona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "promegestone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "promegestonum") AnnotationAssertion( "CHEBI:73390") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "promegestone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indole skeleton) AnnotationAssertion( "A mancude heterobicyclic organic group consisting of a benzene ring fused to a pyrrole ring.") AnnotationAssertion( "0") AnnotationAssertion( "C8N") AnnotationAssertion( "110.09230") AnnotationAssertion( "110.00307") AnnotationAssertion( "C1(=C(C(=C2C(=C1*)N(C(=C2*)*)*)*)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:73398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indole skeleton") SubClassOf( ) # Class: (cannabinoid receptor antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates cannabinoid receptors.") AnnotationAssertion( "Wikipedia:Cannabinoid_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor antagonists") AnnotationAssertion( "CHEBI:73413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cannabinoid receptor antagonist") SubClassOf( ) # Class: (CB1 receptor antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates type 1 cannabinoid receptors.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22463610") AnnotationAssertion( "Wikipedia:Cannabinoid_receptor_type_1") AnnotationAssertion(Annotation( "ChEBI") "CB1 receptor antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CB1 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "CB1R antagonist") AnnotationAssertion(Annotation( "ChEBI") "CB1R antagonists") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor 1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor type 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "cannabinoid receptor type 1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "type 1 cannabinoid receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "type 1 cannabinoid receptor antagonists") AnnotationAssertion( "CHEBI:73416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CB1 receptor antagonist") SubClassOf( ) # Class: (masoprocol) AnnotationAssertion( "The meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22O4") AnnotationAssertion( "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+") AnnotationAssertion( "HCZKYJDFEPMADG-TXEJJXNPSA-N") AnnotationAssertion( "302.36490") AnnotationAssertion( "302.15181") AnnotationAssertion( "C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27686-84-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:500-38-9") AnnotationAssertion( "DrugBank:DB00179") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1637") AnnotationAssertion( "HMDB:HMDB0014325") AnnotationAssertion( "KEGG:C10719") AnnotationAssertion( "KEGG:D04862") AnnotationAssertion( "KNApSAcK:C00000693") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10027587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10206430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10411373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10950827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11016888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15814253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18672930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1869646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8040425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8412980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9169274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9617755") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2056826") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9874298") AnnotationAssertion( "Wikipedia:Masoprocol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(2R,3S)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Actinex") AnnotationAssertion(Annotation( "ChemIDplus") "CHX 100") AnnotationAssertion(Annotation( "ChemIDplus") "CHX-100") AnnotationAssertion(Annotation( "ChEBI") "erythro-nordihydroguaiaretic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "masoprocol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "masoprocol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "masoprocolum") AnnotationAssertion(Annotation( "ChEBI") "meso-1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane") AnnotationAssertion(Annotation( "ChEBI") "meso-2,3-bis(3,4-dihydroxyphenylmethyl)butane") AnnotationAssertion(Annotation( "ChEBI") "meso-4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)") AnnotationAssertion(Annotation( "ChEBI") "meso-4,4'-(2,3-dimethyltetramethylene)dipyrocatechol") AnnotationAssertion(Annotation( "ChEBI") "meso-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol") AnnotationAssertion(Annotation( "ChEBI") "meso-NDGA") AnnotationAssertion(Annotation( "ChEBI") "meso-beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butan") AnnotationAssertion(Annotation( "KEGG_DRUG") "meso-nordihydroguaiaretic acid") AnnotationAssertion( "CHEBI:73468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "masoprocol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acetylenic compound) AnnotationAssertion( "Any organic molecule containing a C#C bond.") AnnotationAssertion( "0") AnnotationAssertion( "C2R2") AnnotationAssertion( "24.021") AnnotationAssertion( "24.00000") AnnotationAssertion( "[*]C#C[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C#C containing compound") AnnotationAssertion(Annotation( "ChEBI") "C#C containing compounds") AnnotationAssertion(Annotation( "ChEBI") "C#C-containing compound") AnnotationAssertion(Annotation( "ChEBI") "C#C-containing compounds") AnnotationAssertion(Annotation( "ChEBI") "acetylenic compounds") AnnotationAssertion( "CHEBI:73474") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acetylenic compound") SubClassOf( ) # Class: (terminal acetylenic compound) AnnotationAssertion( "An acetylenic compound which a carbon of the C#C moiety is attached to a hydrogen atom.") AnnotationAssertion( "0") AnnotationAssertion( "C2HR") AnnotationAssertion( "25.029") AnnotationAssertion( "25.00783") AnnotationAssertion( "[H]C#C[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C#C-H containing compound") AnnotationAssertion(Annotation( "ChEBI") "C#C-H containing compounds") AnnotationAssertion(Annotation( "ChEBI") "C#CH containing compound") AnnotationAssertion(Annotation( "ChEBI") "C#CH containing compounds") AnnotationAssertion(Annotation( "ChEBI") "terminal acetylenic compounds") AnnotationAssertion( "CHEBI:73477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terminal acetylenic compound") SubClassOf( ) # Class: ((9Z)-octadecen-1-ol) AnnotationAssertion( "A long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer).") AnnotationAssertion( "0") AnnotationAssertion( "C18H36O") AnnotationAssertion( "InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-") AnnotationAssertion( "ALSTYHKOOCGGFT-KTKRTIGZSA-N") AnnotationAssertion( "268.47780") AnnotationAssertion( "268.27662") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCCO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143-28-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:143-28-2") AnnotationAssertion( "HMDB:HMDB0029632") AnnotationAssertion( "KEGG:D05245") AnnotationAssertion(Annotation( "SUBMITTER") "LIPID_MAPS_instance:LMFA05000213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20124754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21250692") AnnotationAssertion( "Patent:EP549267") AnnotationAssertion( "Patent:US2009011028") AnnotationAssertion( "Patent:WO2012153314") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1723962") AnnotationAssertion( "Wikipedia:Oleyl_alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-octadec-9-en-1-ol") AnnotationAssertion(Annotation( "UniProt") "(9Z)-octadecen-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(9Z)-9-octadecen-1-ol") AnnotationAssertion(Annotation( "HMDB") "(Z)-9-octadecen-1-ol") AnnotationAssertion(Annotation( "HMDB") "(Z)-9-octadecenol") AnnotationAssertion(Annotation( "ChEBI") "(Z)-octadec-9-en-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "cis-9-octadecen-1-ol") AnnotationAssertion(Annotation( "SUBMITTER") "cis-9-octadecenol") AnnotationAssertion(Annotation( "ChemIDplus") "cis-9-octadecenyl alcohol") AnnotationAssertion(Annotation( "SUBMITTER") "oleyl alcohol") AnnotationAssertion( "CHEBI:73504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(9Z)-octadecen-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,8-naphthyridine derivative) AnnotationAssertion( "Any naphthyridine derivative that is a derivative of 1,8-naphthyridine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,8-naphthyridine derivatives") AnnotationAssertion( "CHEBI:73537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,8-naphthyridine derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naphthyridine derivative) AnnotationAssertion( "Any organonitrogen heterocyclic compound that is a derivative of a naphthyridine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naphthyridine derivatives") AnnotationAssertion( "CHEBI:73539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naphthyridine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic heterobicyclic ring) AnnotationAssertion( "A bicyclic organic group that contains both carbon and hetero atoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic heterobicyclic rings") AnnotationAssertion( "CHEBI:73541") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic heterobicyclic ring") SubClassOf( ) # Class: (D3 vitamins) AnnotationAssertion( "A vitamin D that is calciol or its hydroxylated metabolites calcidiol and calcitriol. Calciol (also known as vitamin D3) acts as a hormone precursor, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D3 vitamin") AnnotationAssertion(Annotation( "ChEBI") "vitamin D3s") AnnotationAssertion( "CHEBI:73558") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D3 vitamins") SubClassOf( ) # Class: (tobramycin(5+)) AnnotationAssertion( "An organic cation obtained by protonation of the five amino groups of tobramycin.") AnnotationAssertion( "+5") AnnotationAssertion( "C18H42N5O9") AnnotationAssertion( "InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1") AnnotationAssertion( "NLVFBUXFDBBNBW-PBSUHMDJSA-S") AnnotationAssertion( "472.55420") AnnotationAssertion( "472.29551") AnnotationAssertion( "[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:22383337") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4,6-diazaniumyl-3-[(2,6-diazaniumyl-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tobramycin") AnnotationAssertion( "CHEBI:73678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tobramycin(5+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ac-Asp-Glu) AnnotationAssertion( "A dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O8") AnnotationAssertion( "InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1") AnnotationAssertion( "OPVPGKGADVGKTG-BQBZGAKWSA-N") AnnotationAssertion( "304.25330") AnnotationAssertion( "304.09067") AnnotationAssertion( "CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3106-85-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3106-85-2") AnnotationAssertion( "KEGG:C12270") AnnotationAssertion( "Wikipedia:N-Acetylaspartylglutamic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-acetyl-L-alpha-aspartyl-L-glutamic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-Ac-D-E") AnnotationAssertion(Annotation( "ChemIDplus") "N-Acetyl-1-aspartylglutamic acid") AnnotationAssertion(Annotation( "ChEBI") "N-acetyl-L-Asp-L-Glu") AnnotationAssertion(Annotation( "ChEBI") "N-acetylaspartylglutamic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "NAAG") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isospaglumic acid") AnnotationAssertion( "CHEBI:73688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ac-Asp-Glu") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythrose 4-phosphate/phosphoenolpyruvate family amino acid) AnnotationAssertion( "An L-alpha-amino acid which is biosynthesised from erythrose 4-phosphate and phosphoenolpyruvate (i.e. phenylalanine, tyrosine, and tryptophan). A closed class.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "erythrose 4-phosphate and phosphoenolpyruvate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "erythrose 4-phosphate and phosphoenolpyruvate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "erythrose 4-phosphate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "erythrose 4-phosphate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "erythrose 4-phosphate/phosphoenolpyruvate family amino acids") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate family amino acid") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate family amino acids") AnnotationAssertion( "CHEBI:73690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythrose 4-phosphate/phosphoenolpyruvate family amino acid") SubClassOf( ) SubClassOf( ) # Class: (ketone body) AnnotationAssertion( "A carbonyl compound produced as a water-soluble byproduct when fatty acids are broken down for energy in the liver. There are three endogenous ketone bodies: acetone, acetoacetic acid, and (R)-3-hydroxybutyric acid; others may be produced as a result of the metabolism of synthetic triglycerides.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10634967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19159745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22259088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22268909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22524563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22879057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23082721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23148246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23396451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23466063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23557707") AnnotationAssertion( "Wikipedia:Ketone_body") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ketone bodies") AnnotationAssertion( "CHEBI:73693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketone body") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Val-Pro) AnnotationAssertion( "A dipeptide formed from L-valine and L-proline residues.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18N2O3") AnnotationAssertion( "InChI=1S/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8-/m0/s1") AnnotationAssertion( "GIAZPLMMQOERPN-YUMQZZPRSA-N") AnnotationAssertion( "214.26150") AnnotationAssertion( "214.13174") AnnotationAssertion( "CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O") AnnotationAssertion( "HMDB:HMDB0029135") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4747842") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-valyl-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-Val-L-Pro") AnnotationAssertion(Annotation( "ChEBI") "V-P") AnnotationAssertion(Annotation( "ChEBI") "VP") AnnotationAssertion(Annotation( "ChEBI") "valylproline") AnnotationAssertion( "CHEBI:73701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Val-Pro") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (wax) AnnotationAssertion( "A chemical substance that is an organic compound or mixture of compounds that is composed of long-chain molecules and is malleable at ambient temperatures.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21333071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23050609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23103356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23288373") AnnotationAssertion( "Wikipedia:Wax") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "waxes") AnnotationAssertion( "CHEBI:73702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "wax") SubClassOf( ) SubClassOf( ) # Class: (dipivefrin(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the amino group of dipivefrin.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H30NO5") AnnotationAssertion( "InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1") AnnotationAssertion( "OCUJLLGVOUDECM-UHFFFAOYSA-O") AnnotationAssertion( "352.44520") AnnotationAssertion( "352.21185") AnnotationAssertion( "C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{3,4-bis[(2,2-dimethylpropanoyl)oxy]phenyl}-2-hydroxy-N-methylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:73714") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipivefrin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiosugar) AnnotationAssertion( "A carbohydrate derivative in which one or more of the oxygens or hydroxy groups of the parent carbohydrate is replaced by sulfur or -SR, where R can be hydrogen or any group.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16240117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23330717") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thiosugars") AnnotationAssertion( "CHEBI:73754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiosugar") SubClassOf( ) SubClassOf( ) # Class: (antifolate) AnnotationAssertion( "An antimetabolite that impairs the action of folic acids") AnnotationAssertion( "Wikipedia:Antifolate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antifolates") AnnotationAssertion(Annotation( "ChEBI") "folic acid antagonist") AnnotationAssertion(Annotation( "ChEBI") "folic acid antagonists") AnnotationAssertion( "CHEBI:73913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifolate") SubClassOf( ) # Class: (benzenesulfonic acids) AnnotationAssertion( "An arenesulfonic acid that consists of a benzene ring substituted by at least one sulphonic acid group.") AnnotationAssertion(Annotation( "ChEBI") "benzenesulfonic acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:73942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzenesulfonic acids") SubClassOf( ) # Class: (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) AnnotationAssertion( "A disaccharide consisting of alpha-L-rhamnose and beta-D-glucose linked via a 1->2 glycosidic bond.") AnnotationAssertion( "0") AnnotationAssertion( "C12H22O10") AnnotationAssertion( "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1") AnnotationAssertion( "VSRVRBXGIRFARR-OUEGHFHCSA-N") AnnotationAssertion( "326.29710") AnnotationAssertion( "326.12130") AnnotationAssertion( "C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:17074-02-1") AnnotationAssertion( "HMDB:HMDB0029523") AnnotationAssertion( "KEGG:C08244") AnnotationAssertion( "KNApSAcK:C00001143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22484948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23221119") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1290802") AnnotationAssertion( "Wikipedia:Neohesperidose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose") AnnotationAssertion(Annotation( "ChEBI") "6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neohesperidose") AnnotationAssertion(Annotation( "ChEBI") "alpha-L-Rhap-(1->2)-beta-D-Glcp") AnnotationAssertion( "CHEBI:73992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lachrymator) AnnotationAssertion( "Any substance that stimulates the corneal nerves in the eves to cause tears.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4919431") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lachrymators") AnnotationAssertion( "CHEBI:74136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lachrymator") SubClassOf( ) # Class: (mordant) AnnotationAssertion( "Substance used to set dyes on fabrics or tissue sections by forming a coordination complex with the dye which then attaches to the fabric or tissue.") AnnotationAssertion( "Wikipedia:Mordant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74152") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mordant") SubClassOf( ) # Class: (D-cycloserine zwitterion) AnnotationAssertion( "A zwitterion resulting from the transfer of a proton from the ring nitrogen to the primary amino group of D-cycloserine. The major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6N2O2") AnnotationAssertion( "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1") AnnotationAssertion( "DYDCUQKUCUHJBH-UWTATZPHSA-N") AnnotationAssertion( "102.09190") AnnotationAssertion( "102.04293") AnnotationAssertion( "[H][C@@]1([NH3+])CO[N-]C1=O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-2482") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20086163") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23529730") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-4-ammonio-3-oxo-1,2-oxazolidin-2-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-4-amino-3-isoxazolidinone zwitterion") AnnotationAssertion(Annotation( "ChEBI") "(4R)-4-aminoisoxazolidin-3-one zwitterion") AnnotationAssertion(Annotation( "ChEBI") "D-4-amino-3-isoxazolidinone zwitterion") AnnotationAssertion(Annotation( "ChEBI") "alpha-cycloserine zwitterion") AnnotationAssertion(Annotation( "ChEBI") "cycloserine zwitterion") AnnotationAssertion( "CHEBI:74159") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cycloserine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor) AnnotationAssertion( "An EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor that inhibits the action of ribonucleoside-diphosphate reductase (EC 1.17.4.1).") AnnotationAssertion( "Wikipedia:Ribonucleoside-diphosphate_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2'-deoxyribonucleoside-diphosphate:thioredoxin-disulfide 2'-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ADP reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ADP reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CDP reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CDP reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside diphosphate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside diphosphate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside-diphosphate reductase (EC 1.17.4.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside-diphosphate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleoside-diphosphate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleotide diphosphate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleotide diphosphate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribonucleotide reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribonucleotide reductase inhibitors") AnnotationAssertion( "CHEBI:74213") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor") SubClassOf( ) # Class: (gamma-lactam) AnnotationAssertion( "A lactam in which the amide bond is contained within a five-membered ring, which includes the amide nitrogen and the carbonyl carbon.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "gamma-lactams") AnnotationAssertion( "CHEBI:74222") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "gamma-lactam") SubClassOf( ) # Class: (pyrrolidin-2-ones) AnnotationAssertion( "A pyrrolidinone in which the oxo group is at position 2 of the pyrrolidine ring.") AnnotationAssertion( "0") AnnotationAssertion( "C4NOR7") AnnotationAssertion( "78.04890") AnnotationAssertion( "77.99799") AnnotationAssertion( "[*]N1C(=O)C([*])([*])C([*])([*])C1([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-pyrrolidinones") AnnotationAssertion(Annotation( "ChEBI") "2-pyrrolidones") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidine-2-ones") AnnotationAssertion( "CHEBI:74223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolidin-2-ones") SubClassOf( ) SubClassOf( ) # Class: (EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the activity of sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming), EC 1.1.1.153, which plays an important part in the biosynthesis of tetrahydrobiopterin.") AnnotationAssertion( "Wikipedia:Sepiapterin_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydrobiopterin:NADP(+) oxidoreductase") AnnotationAssertion(Annotation( "ChEBI") "7,8-dihydrobiopterin:NADP(+) oxidoreductases") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.153 (sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.153 (sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-7,8-dihydrobiopterin:NADP(+) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-7,8-dihydrobiopterin:NADP(+) oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) (EC 1.1.1.153) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) (EC 1.1.1.153) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sepiapterin reductase inhibitors") AnnotationAssertion( "CHEBI:74234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor") SubClassOf( ) # Class: (polymerisation monomer) AnnotationAssertion( "Any compound used as a monomer for a polymerisation process. The term is generally used in relation to industrial polymerisation processes.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polymerization monomer") AnnotationAssertion( "CHEBI:74236") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polymerisation monomer") SubClassOf( ) # Class: (N-acylurea) AnnotationAssertion( "A member of the class of ureas that has the general formula R-CO-NH-CO-NH2 or R-CO-NH-CO-NH-CO-R', formally derived by the acylation of one or both of the nitrogens of a urea moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylureas") AnnotationAssertion(Annotation( "ChEBI") "ureide") AnnotationAssertion(Annotation( "ChEBI") "ureides") AnnotationAssertion( "CHEBI:74266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylurea") SubClassOf( ) # Class: (dextromoramide) AnnotationAssertion( "An N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004.") AnnotationAssertion( "0") AnnotationAssertion( "C25H32N2O2") AnnotationAssertion( "InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1") AnnotationAssertion( "INUNXTSAACVKJS-OAQYLSRUSA-N") AnnotationAssertion( "392.53380") AnnotationAssertion( "392.24638") AnnotationAssertion( "C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:357-56-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:357-56-2") AnnotationAssertion( "DrugBank:DB01529") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:843") AnnotationAssertion( "KEGG:D07287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13757828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2295688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7632606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8931067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:89885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9584342") AnnotationAssertion( "Patent:GB822055") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:96553") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-2,2-diphenyl-3-methyl-4-morpholinobutyrylpyrrolidine") AnnotationAssertion(Annotation( "ChEBI") "(+)-3-methyl-4-morpholino-2,2-diphenyl-1-(pyrrolidin-1-yl)butanone") AnnotationAssertion(Annotation( "ChemIDplus") "R 875") AnnotationAssertion(Annotation( "ChemIDplus") "SKF 5137") AnnotationAssertion(Annotation( "ChEBI") "SKF-5137") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextromoramida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextromoramide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextromoramide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dextromoramidum") AnnotationAssertion(Annotation( "ChEBI") "palfium") AnnotationAssertion(Annotation( "ChEBI") "palphium") AnnotationAssertion(Annotation( "ChemIDplus") "pyrrolamidolum") AnnotationAssertion( "CHEBI:74274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextromoramide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-asparagine zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H8N2O3") AnnotationAssertion( "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1") AnnotationAssertion( "DCXYFEDJOCDNAF-UWTATZPHSA-N") AnnotationAssertion( "132.11790") AnnotationAssertion( "132.05349") AnnotationAssertion( "NC(=O)C[C@@H]([NH3+])C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-4-amino-2-azaniumyl-4-oxobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2R)-4-amino-2-ammonio-4-oxobutanoate") AnnotationAssertion(Annotation( "UniProt") "D-asparagine") AnnotationAssertion( "CHEBI:74337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-asparagine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-valine zwitterion) AnnotationAssertion( "A D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C5H11NO2") AnnotationAssertion( "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1") AnnotationAssertion( "KZSNJWFQEVHDMF-SCSAIBSYSA-N") AnnotationAssertion( "117.14630") AnnotationAssertion( "117.07898") AnnotationAssertion( "CC(C)[C@@H]([NH3+])C([O-])=O") AnnotationAssertion( "MetaCyc:CPD-3642") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-ammonio-3-methylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-valine") AnnotationAssertion( "CHEBI:74338") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-valine zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea) AnnotationAssertion( "An imidazolidinone that is imidazolin-2-one substituted at positions 4 and 5 by hydroxy and ureido groups respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N4O3") AnnotationAssertion( "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h9H,(H3,5,6,10)(H2,7,8,11)") AnnotationAssertion( "MLVVTNIFHMERMU-UHFFFAOYSA-N") AnnotationAssertion( "158.11540") AnnotationAssertion( "158.04399") AnnotationAssertion( "NC(=O)Nc1[nH]c(=O)[nH]c1O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20826786") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(5-hydroxy-2-oxo-2,3-dihydro-1H-imidazol-4-yl)urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-oxo-4-hydroxy-5-ureidoimidazoline") AnnotationAssertion(Annotation( "ChEBI") "allantoin, enol-form") AnnotationAssertion( "CHEBI:74345") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aclacinomycin A(1+)) AnnotationAssertion( "An anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C42H54NO15") AnnotationAssertion( "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1") AnnotationAssertion( "USZYSDMBJDPRIF-SVEJIMAYSA-O") AnnotationAssertion( "812.87590") AnnotationAssertion( "812.34880") AnnotationAssertion( "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC") AnnotationAssertion( "MetaCyc:CPD-12960") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12878604") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-(methoxycarbonyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylazaniumyl)-alpha-L-lyxo-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74353") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aclacinomycin A(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alpha-aminobutyrate zwitterion) AnnotationAssertion( "An L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1") AnnotationAssertion( "QWCKQJZIFLGMSD-VKHMYHEASA-N") AnnotationAssertion( "103.11980") AnnotationAssertion( "103.06333") AnnotationAssertion( "CC[C@H]([NH3+])C([O-])=O") AnnotationAssertion( "HMDB:HMDB0000452") AnnotationAssertion( "KEGG:C02356") AnnotationAssertion( "MetaCyc:CPD0-1942") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-azaniumylbutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(2S)-2-aminobutanoate") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-ammoniobutanoate") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-ammoniobutyrate") AnnotationAssertion( "CHEBI:74359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-aminobutyrate zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4'-demethylepipodophyllotoxin) AnnotationAssertion( "An organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin.") AnnotationAssertion( "0") AnnotationAssertion( "C21H20O8") AnnotationAssertion( "InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1") AnnotationAssertion( "YVCVYCSAAZQOJI-JHQYFNNDSA-N") AnnotationAssertion( "400.37870") AnnotationAssertion( "400.11582") AnnotationAssertion( "[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6559-91-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15246103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19396467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21398491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21706170") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1358259") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R,5aR,8aR,9S)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one") AnnotationAssertion(Annotation( "UniProt") "4'-demethylepipodophyllotoxin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-4'-demethylepipodophyllotoxin") AnnotationAssertion(Annotation( "ChEBI") "4'-O-demethyl-4-epipodophyllotoxin") AnnotationAssertion(Annotation( "ChEBI") "4'-O-demethylepipodophyllotoxin") AnnotationAssertion(Annotation( "ChEBI") "4'-demethyl-9-epipodophyllotoxin") AnnotationAssertion(Annotation( "ChEBI") "DMEP") AnnotationAssertion(Annotation( "ChEBI") "epi-4'-demethylpodophyllotoxin") AnnotationAssertion( "CHEBI:74422") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4'-demethylepipodophyllotoxin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nabumetone) AnnotationAssertion( "A methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs.") AnnotationAssertion( "0") AnnotationAssertion( "C15H16O2") AnnotationAssertion( "InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3") AnnotationAssertion( "BLXXJMDCKKHMKV-UHFFFAOYSA-N") AnnotationAssertion( "228.28630") AnnotationAssertion( "228.11503") AnnotationAssertion( "COc1ccc2cc(CCC(C)=O)ccc2c1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2103472") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42924-53-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:42924-53-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:42924-53-8") AnnotationAssertion( "DrugBank:DB00461") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1863") AnnotationAssertion( "HMDB:HMDB0014604") AnnotationAssertion( "KEGG:D00425") AnnotationAssertion( "LINCS:LSM-3453") AnnotationAssertion( "PDBeChem:NBO") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21532165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21650014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21674107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21898684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22028826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22298755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22381180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22605805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22977877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23020786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23129452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23132511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23584048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23781467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23781476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23806470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24074034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24083957") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2103472") AnnotationAssertion( "Wikipedia:Nabumetone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(6-Methoxy-2-naphthalenyl)-2-butanone") AnnotationAssertion(Annotation( "ChemIDplus") "4-(6-Methoxy-2-naphthyl)-2-butanone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Relafen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nabumetona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nabumetone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "nabumetonum") AnnotationAssertion( "CHEBI:7443") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nabumetone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nadolol) AnnotationAssertion( "Nadolol is a diastereoisomeric mixture consisting of equimolar amounts of the four possible 2,3-cis-isomers of 5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2508986") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42200-33-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:42200-33-9") AnnotationAssertion( "DrugBank:DB01203") AnnotationAssertion( "KEGG:D00432") AnnotationAssertion( "LINCS:LSM-1879") AnnotationAssertion( "Patent:DE2258995") AnnotationAssertion( "Patent:DE2421549") AnnotationAssertion( "Patent:US3935267") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(tert-butylamino)-3-[(5,6,7,8-tetrahydro-cis-6,7-dihydroxy-1-naphthyl)oxy]-2-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-cis-1,2,3,4-tetrahydro-5-((2-hydroxy-3-tert-butylamino)propoxy)-2,3-naphthalenediol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Corgard") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Solgol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nadolol") AnnotationAssertion( "CHEBI:7444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nadolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (epidermal growth factor receptor antagonist) AnnotationAssertion( "An antagonist at the epidermal growth factor receptor.") AnnotationAssertion( "Wikipedia:Epidermal_growth_factor_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EGFR antagonoist") AnnotationAssertion(Annotation( "ChEBI") "EGFR antagonoists") AnnotationAssertion(Annotation( "ChEBI") "EGFR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EGFR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "epidermal growth factor receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "epidermal growth factor receptor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "epidermal growth factor receptor inhibitors") AnnotationAssertion( "CHEBI:74440") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "epidermal growth factor receptor antagonist") SubClassOf( ) SubClassOf( ) # Class: (nafarelin) AnnotationAssertion( "An oligopeptide comprising of 5-oxo-L-proline, L-histidine, L-tryptophan, L-serine, L-tyrosine, 3-(2-naphthyl)-D-alanine, L-leucine, L-arginine and L-prolylglycinamide residues joined sequence by peptide linkages. It is a gonadotropin releasing hormone agonist that is used to treat central precocious puberty in children and endometriosis in women.") AnnotationAssertion( "0") AnnotationAssertion( "C66H83N17O13") AnnotationAssertion( "InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1") AnnotationAssertion( "RWHUEXWOYVBUCI-ITQXDASVSA-N") AnnotationAssertion( "1322.496") AnnotationAssertion( "1321.63563") AnnotationAssertion( "CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76932-56-4") AnnotationAssertion( "Chemspider:10605761") AnnotationAssertion( "DrugBank:DB00666") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1868") AnnotationAssertion( "HMDB:HMDB0014804") AnnotationAssertion( "KEGG:C07613") AnnotationAssertion( "KEGG:D08241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10900577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10900582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11212082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11228063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11788185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1386133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1531580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16038370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2143265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28430010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7716957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8569395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8967550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9209899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9252932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9663373") AnnotationAssertion( "Wikipedia:Nafarelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-N-(2-amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxopyrrolidin-2-yl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}pyrrolidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-oxo-L-prolyl L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolylglycinamide") AnnotationAssertion(Annotation( "ChEBI") "L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolyl-glycinamide") AnnotationAssertion(Annotation( "ChEBI") "[6-D-(2-naphthyl)alanine]-GnRH") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nafarelin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nafarelina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nafareline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nafarelinum") AnnotationAssertion( "CHEBI:7445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nafarelin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-chloro-7-iodoquinolin-8-ol) AnnotationAssertion( "A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C9H5ClINO") AnnotationAssertion( "InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H") AnnotationAssertion( "QCDFBFJGMNKBDO-UHFFFAOYSA-N") AnnotationAssertion( "305.50000") AnnotationAssertion( "304.91044") AnnotationAssertion( "Oc1c(I)cc(Cl)c2cccnc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:130-26-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:130-26-7") AnnotationAssertion( "DrugBank:DB04815") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:681") AnnotationAssertion( "KEGG:D03538") AnnotationAssertion( "LINCS:LSM-2186") AnnotationAssertion( "PDBeChem:CQL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15074181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15651505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16087879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:185949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20651355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21080020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21199452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21247386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21426304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21899946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22248233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22269164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22627294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:226725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23044228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23627708") AnnotationAssertion( "Patent:DE117767") AnnotationAssertion( "Patent:US641491") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:153637") AnnotationAssertion( "Wikipedia:Clioquinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-7-iodoquinolin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Chlor-7-jod-8-hydroxy-chinolin") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-7-iodo-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-7-iodo-8-quinolinol") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-8-hydroxy-7-iodoquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "7-iodo-5-chloro-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "7-iodo-5-chloroxine") AnnotationAssertion(Annotation( "ChemIDplus") "chloroiodoquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clioquinol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "clioquinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clioquinolum") AnnotationAssertion(Annotation( "ChemIDplus") "iodochlorhydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "iodochlorohydroxyquin") AnnotationAssertion(Annotation( "ChemIDplus") "iodochloroxyquinoline") AnnotationAssertion( "CHEBI:74460") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-chloro-7-iodoquinolin-8-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nafcillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22N2O5S") AnnotationAssertion( "InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1") AnnotationAssertion( "GPXLMGHLHQJAGZ-JTDSTZFVSA-N") AnnotationAssertion( "414.47500") AnnotationAssertion( "414.12494") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(OCC)ccc2ccccc12)C(O)=O") AnnotationAssertion( "CHEBI:44256") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5405727") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147-52-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147-52-4") AnnotationAssertion( "DrugBank:DB00607") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1869") AnnotationAssertion( "KEGG:C07250") AnnotationAssertion( "KEGG:D08242") AnnotationAssertion( "LINCS:LSM-2402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:GB880400") AnnotationAssertion( "Patent:US3157639") AnnotationAssertion( "Patent:US3506645") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5405727") AnnotationAssertion( "Wikipedia:Nafcillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-ethoxy-1-naphthalenyl)penicillin") AnnotationAssertion(Annotation( "ChemIDplus") "(2-ethoxy-1-naphthyl)penicillin") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-[(2-ethoxy-1-naphthoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "Patent") "6-(2-ethoxy-1-naphthamido)penicillanic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "nafcilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nafcillin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "nafcilline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "nafcillinum") AnnotationAssertion(Annotation( "ChemIDplus") "naphcillin") AnnotationAssertion( "CHEBI:7447") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nafcillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecanamide) AnnotationAssertion( "A fatty amide that is the carboxamide derived from palmitic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C16H33NO") AnnotationAssertion( "InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)") AnnotationAssertion( "HSEMFIZWXHQJAE-UHFFFAOYSA-N") AnnotationAssertion( "255.440") AnnotationAssertion( "255.25621") AnnotationAssertion( "NC(CCCCCCCCCCCCCCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:629-54-9") AnnotationAssertion( "HMDB:HMDB0012273") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08010009") AnnotationAssertion( "MetaCyc:CPD6666-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15064") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:908003") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecanamide") AnnotationAssertion(Annotation( "UniProt") "hexadecanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Amide 16") AnnotationAssertion(Annotation( "HMDB") "Cetyl amide") AnnotationAssertion(Annotation( "LIPID_MAPS") "Palmitamide") AnnotationAssertion(Annotation( "ChEBI") "palmitic amide") AnnotationAssertion( "CHEBI:74475") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecanamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chlorquinaldol) AnnotationAssertion( "A monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C10H7Cl2NO") AnnotationAssertion( "InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3") AnnotationAssertion( "GPTXWRGISTZRIO-UHFFFAOYSA-N") AnnotationAssertion( "228.07500") AnnotationAssertion( "226.99047") AnnotationAssertion( "Cc1ccc2c(Cl)cc(Cl)c(O)c2n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-80-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72-80-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3095") AnnotationAssertion( "KEGG:D07208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13307049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:478062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6228382") AnnotationAssertion( "Patent:US2411670") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:156683") AnnotationAssertion( "Wikipedia:Chlorquinaldol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,7-dichloro-2-methylquinolin-8-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-5,7-dichloro-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichloro-2-methyl-8-hydroxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichloro-2-methyl-8-quinolinol") AnnotationAssertion(Annotation( "ChEBI") "5,7-dichloro-8-hydroxy-2-methylquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichloro-8-hydroxyquinaldine") AnnotationAssertion(Annotation( "ChemIDplus") "5,7-dichloro-8-quinaldinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorquinaldol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "chlorquinaldol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorquinaldolum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clorquinaldol") AnnotationAssertion( "CHEBI:74500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorquinaldol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naftifine) AnnotationAssertion( "A tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21N") AnnotationAssertion( "InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+") AnnotationAssertion( "OZGNYLLQHRPOBR-DHZHZOJOSA-N") AnnotationAssertion( "287.39810") AnnotationAssertion( "287.16740") AnnotationAssertion( "CN(C\\C=C\\c1ccccc1)Cc1cccc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65472-88-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65472-88-0") AnnotationAssertion( "DrugBank:DB00735") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1872") AnnotationAssertion( "HMDB:HMDB0014873") AnnotationAssertion( "KEGG:C08071") AnnotationAssertion( "KEGG:D08245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18212112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24196340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25294700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6388170") AnnotationAssertion( "Patent:BE853976") AnnotationAssertion( "Patent:US4282251") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2983617") AnnotationAssertion( "Wikipedia:Naftifine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-methyl-N-(1-naphthylmethyl)-3-phenylprop-2-en-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-N-cinnamyl-N-methyl-1-naphthalenemethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "naftifin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naftifina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "naftifine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naftifine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naftifinum") AnnotationAssertion(Annotation( "ChEBI") "trans-N-cinnamyl-N-methyl-(1-naphthylmethyl)amine") AnnotationAssertion( "CHEBI:7451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naftifine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anti-obesity agent) AnnotationAssertion( "Any substance which is used to reduce or control weight.") AnnotationAssertion( "Wikipedia:Anti-obesity") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-obesity agents") AnnotationAssertion(Annotation( "ChEBI") "anti-obestic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-obestic agents") AnnotationAssertion( "CHEBI:74518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-obesity agent") SubClassOf( ) # Class: (antidote to paracetamol poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralize the deleterious effects of paracetamol (acetaminophen).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16354242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16573399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16575097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22352734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22353666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22835053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22998987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7112203") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Tylenol poisoning antidote") AnnotationAssertion(Annotation( "ChEBI") "Tylenol poisoning antidotes") AnnotationAssertion(Annotation( "ChEBI") "acetaminophen poisoning antidote") AnnotationAssertion(Annotation( "ChEBI") "acetaminophen poisoning antidotes") AnnotationAssertion(Annotation( "ChEBI") "antidote to Tylenol poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidote to acetaminophen poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidotes to Tylenol poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidotes to acetaminophen poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidotes to paracetamol poisoning") AnnotationAssertion(Annotation( "ChEBI") "paracetamol poisoning antidote") AnnotationAssertion(Annotation( "ChEBI") "paracetamol poisoning antidotes") AnnotationAssertion( "CHEBI:74529") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to paracetamol poisoning") SubClassOf( ) # Class: (antidote to curare poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralize the deleterious effects of curare.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13358565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13386996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14128111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1579914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3896015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5333582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5352084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7720787") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidote to curare") AnnotationAssertion(Annotation( "ChEBI") "antidote to tubocurarine") AnnotationAssertion(Annotation( "ChEBI") "antidote to tubocurarine poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidotes to curare") AnnotationAssertion(Annotation( "ChEBI") "antidotes to curare poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidotes to tubocurarine") AnnotationAssertion(Annotation( "ChEBI") "antidotes to tubocurarine poisoning") AnnotationAssertion(Annotation( "ChEBI") "curare antidote") AnnotationAssertion(Annotation( "ChEBI") "curare antidotes") AnnotationAssertion(Annotation( "ChEBI") "curare poisoning antidote") AnnotationAssertion(Annotation( "ChEBI") "curare poisoning antidotes") AnnotationAssertion(Annotation( "ChEBI") "tubocurarine antidote") AnnotationAssertion(Annotation( "ChEBI") "tubocurarine antidotes") AnnotationAssertion( "CHEBI:74530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to curare poisoning") SubClassOf( ) # Class: (monothioglycerol) AnnotationAssertion( "A thiol that is glycerol in which one of the primary hydroxy groups is replaced by a thiol group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O2S") AnnotationAssertion( "InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2") AnnotationAssertion( "PJUIMOJAAPLTRJ-UHFFFAOYSA-N") AnnotationAssertion( "108.15900") AnnotationAssertion( "108.02450") AnnotationAssertion( "OCC(O)CS") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96-27-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:96-27-5") AnnotationAssertion( "KEGG:D05075") AnnotationAssertion( "MetaCyc:CPD0-1951") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18586770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6166247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6362560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6362561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:922117") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1732046") AnnotationAssertion( "Wikipedia:3-Mercaptopropane-1,2-diol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-sulfanylpropane-1,2-diol") AnnotationAssertion(Annotation( "ChemIDplus") "monothioglycerol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-mercapto-2,3-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1-mercaptoglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "1-monothioglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "1-thio-2,3-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "1-thioglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dihydroxypropanethiol") AnnotationAssertion(Annotation( "ChemIDplus") "3-mercapto-1,2-propanediol") AnnotationAssertion(Annotation( "ChEBI") "3-mercaptopropane-1,2-diol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-thiolglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "monothioglycerin") AnnotationAssertion(Annotation( "ChemIDplus") "thioglycerin") AnnotationAssertion(Annotation( "ChemIDplus") "thioglycerine") AnnotationAssertion(Annotation( "ChemIDplus") "thioglycerol") AnnotationAssertion( "CHEBI:74537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monothioglycerol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nalbuphine) AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO4") AnnotationAssertion( "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1") AnnotationAssertion( "NETZHAKZCGBWSS-CEDHKZHLSA-N") AnnotationAssertion( "357.44342") AnnotationAssertion( "357.19401") AnnotationAssertion( "O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4566620") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20594-83-6") AnnotationAssertion( "DrugBank:DB00844") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1874") AnnotationAssertion( "KEGG:C07251") AnnotationAssertion( "KEGG:D08246") AnnotationAssertion( "LINCS:LSM-3477") AnnotationAssertion( "Patent:GB1119270") AnnotationAssertion( "Patent:US3393197") AnnotationAssertion( "Wikipedia:Nalbuphine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nalbuphine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nalbufina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nalbuphine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nalbuphine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nalbuphinum") AnnotationAssertion( "CHEBI:7454") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nalbuphine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Nalmefene) AnnotationAssertion( "0") AnnotationAssertion( "C21H25NO3") AnnotationAssertion( "InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1") AnnotationAssertion( "WJBLNOPPDWQMCH-MBPVOVBZSA-N") AnnotationAssertion( "339.429") AnnotationAssertion( "339.18344") AnnotationAssertion( "Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55096-26-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1876") AnnotationAssertion( "KEGG:C08027") AnnotationAssertion( "KEGG:D05111") AnnotationAssertion( "LINCS:LSM-6644") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nalmefene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6-desoxy-6-methylenenaltrexone") AnnotationAssertion(Annotation( "DrugCentral") "ORF-11676") AnnotationAssertion(Annotation( "DrugCentral") "nalmefene HCl") AnnotationAssertion(Annotation( "DrugCentral") "nalmefene hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "nalmefene hydrochloride dihydrate") AnnotationAssertion(Annotation( "DrugCentral") "nalmetrene") AnnotationAssertion(Annotation( "DrugCentral") "selincro") AnnotationAssertion( "CHEBI:7457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Nalmefene") SubClassOf( ) # Class: (naloxone) AnnotationAssertion( "A synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21NO4") AnnotationAssertion( "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1") AnnotationAssertion( "UZHSEJADLWPNLE-GRGSLBFTSA-N") AnnotationAssertion( "327.37430") AnnotationAssertion( "327.14706") AnnotationAssertion( "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1089071") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:465-65-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:465-65-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:465-65-6") AnnotationAssertion( "DrugBank:DB01183") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1878") AnnotationAssertion( "HMDB:HMDB0015314") AnnotationAssertion( "KEGG:C07252") AnnotationAssertion( "KEGG:D08249") AnnotationAssertion( "LINCS:LSM-3504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17023477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24868924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25468814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26469689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26604818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26634308") AnnotationAssertion( "Patent:GB939287") AnnotationAssertion( "Patent:US3254088") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1089071") AnnotationAssertion( "Wikipedia:Naloxone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-naloxone") AnnotationAssertion(Annotation( "ChemIDplus") "1-N-Allyl-14-hydroxynordihydromorphinone") AnnotationAssertion(Annotation( "ChEBI") "17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "naloxona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naloxone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naloxone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "naloxonum") AnnotationAssertion( "CHEBI:7459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naloxone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aclacinomycin A) AnnotationAssertion( "An anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C42H53NO15") AnnotationAssertion( "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1") AnnotationAssertion( "USZYSDMBJDPRIF-SVEJIMAYSA-N") AnnotationAssertion( "811.86790") AnnotationAssertion( "811.34152") AnnotationAssertion( "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57576-44-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57576-44-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:80") AnnotationAssertion( "KEGG:C18638") AnnotationAssertion( "KEGG:D02756") AnnotationAssertion( "KEGG:G09914") AnnotationAssertion( "MetaCyc:CPD-12960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19626543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19744710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20047095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20399885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20855424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21130493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21939347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22077238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22082134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22374527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23418619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23533247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23537708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23595277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23602475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23613979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23616245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23664707") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4901152") AnnotationAssertion( "Wikipedia:Aclarubicin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MA 144-A1") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "aclarubicin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aclarubicina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aclarubicine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "aclarubicinum") AnnotationAssertion( "CHEBI:74619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aclacinomycin A") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cysteamine S-phosphate(2-)) AnnotationAssertion( "An organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H7NO3PS") AnnotationAssertion( "InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1") AnnotationAssertion( "RZPNFYXFSHGGBE-UHFFFAOYSA-M") AnnotationAssertion( "156.12100") AnnotationAssertion( "155.98897") AnnotationAssertion( "[NH3+]CCSP([O-])([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-3721") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-(2-azaniumylethyl) phosphorothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "MetaCyc") "2-aminoethanethiol dihydrogen phosphate (ester)") AnnotationAssertion(Annotation( "SUBMITTER") "cystaphos") AnnotationAssertion(Annotation( "UniProt") "cysteamine S-phosphate") AnnotationAssertion(Annotation( "SUBMITTER") "phosphocysteamine") AnnotationAssertion(Annotation( "SUBMITTER") "phosphorothioic acid, S-(2-aminoethyl) ester") AnnotationAssertion( "CHEBI:74631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteamine S-phosphate(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cardenolides) AnnotationAssertion( "Any steroid lactone that is a C23 steroid with a five-membered lactone ring at C-17 and its substituted derivatives. They form the aglycone constituents of cardiac glycosides.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardenolides") SubClassOf( ) SubClassOf( ) # Class: (naltrexone) AnnotationAssertion( "An organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence.") AnnotationAssertion( "0") AnnotationAssertion( "C20H23NO4") AnnotationAssertion( "InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1") AnnotationAssertion( "DQCKKXVULJGBQN-XFWGSAIBSA-N") AnnotationAssertion( "341.40096") AnnotationAssertion( "341.16271") AnnotationAssertion( "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3596648") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16590-41-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16590-41-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:16590-41-3") AnnotationAssertion( "DrugBank:DB00704") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1765") AnnotationAssertion( "HMDB:HMDB0014842") AnnotationAssertion( "KEGG:C07253") AnnotationAssertion( "KEGG:D05113") AnnotationAssertion( "LINCS:LSM-3962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17023477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24107112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24659754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27690505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27700187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27787292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27813192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27875802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27922226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27936293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27987236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28011389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28029718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28044452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28061017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28068780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28106937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28118565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28130024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28144772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28153651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28161142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28168894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28184294") AnnotationAssertion( "Patent:US3332950") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3596648") AnnotationAssertion( "Wikipedia:Naltrexone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,14-dihydroxy-17-(cyclopropylmethyl)-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naltrexone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "N-Cyclopropylmethyl-14-hydroxydihydromorphinone") AnnotationAssertion(Annotation( "ChemIDplus") "N-Cyclopropylmethylnoroxymorphone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naltrexone") AnnotationAssertion( "CHEBI:7465") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naltrexone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nandrolone) AnnotationAssertion( "A 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26O2") AnnotationAssertion( "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1") AnnotationAssertion( "NPAGDVCDWIYMMC-IZPLOLCNSA-N") AnnotationAssertion( "274.39780") AnnotationAssertion( "274.19328") AnnotationAssertion( "[H][C@]12CCC(=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@]2(C)[C@@H](O)CC[C@@]12[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2055849") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4690380") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:434-22-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:434-22-0") AnnotationAssertion( "DrugBank:DB00984") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1879") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1228044") AnnotationAssertion( "HMDB:HMDB0002725") AnnotationAssertion( "KEGG:C07254") AnnotationAssertion( "KEGG:D08250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11888015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19055689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20020363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24405322") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2055849") AnnotationAssertion( "VSDB:1861") AnnotationAssertion( "Wikipedia:Nandrolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxyestr-4-en-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nandrolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(17beta)-17-hydroxyestr-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-19-nor-4-androsten-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-4-estren-3-one") AnnotationAssertion(Annotation( "UniProt") "17beta-hydroxyestr-4-en-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "19-Norandrostenolone") AnnotationAssertion(Annotation( "ChemIDplus") "19-Nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "4-estren-17beta-ol-3-one") AnnotationAssertion( "CHEBI:7466") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nandrolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,2-dioleoyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "A phosphatidylcholine 36:2 in which the phosphatidyl acyl groups at positions 1 and 2 are both oleoyl.") AnnotationAssertion( "0") AnnotationAssertion( "C44H84NO8P") AnnotationAssertion( "InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1") AnnotationAssertion( "SNKAWJBJQDLSFF-NVKMUCNASA-N") AnnotationAssertion( "786.11340") AnnotationAssertion( "785.59346") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\\C=C/CCCCCCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4235-95-4") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGP01010890") AnnotationAssertion( "PDBeChem:PCW") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25584012") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3898070") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(R-(Z,Z))-(7-Oleoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-enyl)trimethylammonium 4-oxide") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "UniProt") "1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2-dioleoyl-L-alpha-lecithin") AnnotationAssertion(Annotation( "SUBMITTER") "1-(9Z)-octadecenoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphocholine") AnnotationAssertion(Annotation( "SUBMITTER") "1-C18:1(omega-9)-2-C18:1(omega-9)-phosphatidylcholine") AnnotationAssertion(Annotation( "ChemIDplus") "Dioleoyl lecithin") AnnotationAssertion(Annotation( "LIPID_MAPS") "Dioleoyl phosphatidylcholine") AnnotationAssertion(Annotation( "ChEBI") "PC 18:1") AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(18:1(9Z)/18:1(9Z))") AnnotationAssertion(Annotation( "LIPID_MAPS") "PC(18:1/18:1)") AnnotationAssertion(Annotation( "ChEBI") "phosphatidylcholine 18:1") AnnotationAssertion( "CHEBI:74669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-dioleoyl-sn-glycero-3-phosphocholine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (travoprost) AnnotationAssertion( "The isopropyl ester of prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of travoprost are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. It is a pro-drug; the isopropyl ester group is hydrolysed by esterases in the cornea to the biologically active free acid, fluprostenol.") AnnotationAssertion( "0") AnnotationAssertion( "C26H35F3O6") AnnotationAssertion( "InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1") AnnotationAssertion( "MKPLKVHSHYCHOC-AHTXBMBWSA-N") AnnotationAssertion( "500.54770") AnnotationAssertion( "500.23857") AnnotationAssertion( "CC(C)OC(=O)CCC\\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\\C=C\\[C@@H](O)COc1cccc(c1)C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:157283-68-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:157283-68-6") AnnotationAssertion( "DrugBank:DB00287") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2716") AnnotationAssertion( "HMDB:HMDB0014432") AnnotationAssertion( "KEGG:D01964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22050687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22167541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22259229") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8739060") AnnotationAssertion( "Wikipedia:Travoprost") AnnotationAssertion(Annotation( "ChEMBL") "Travoprost") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Travatan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Travatan Z") AnnotationAssertion(Annotation( "ChEBI") "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "travoprost") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "travoprost") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "travoprostum") AnnotationAssertion( "CHEBI:746859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "travoprost") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Naphazoline) AnnotationAssertion( "0") AnnotationAssertion( "C14H14N2.HCl") AnnotationAssertion( "InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H") AnnotationAssertion( "DJDFFEBSKJCGHC-UHFFFAOYSA-N") AnnotationAssertion( "246.740") AnnotationAssertion( "246.09238") AnnotationAssertion( "Cl.C(C1=NCCN1)c1cccc2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:550-99-2") AnnotationAssertion( "KEGG:C07898") AnnotationAssertion( "KEGG:D00743") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naphazoline hydrochloride") AnnotationAssertion( "CHEBI:7470") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Naphazoline") SubClassOf( ) # Class: (3,6-diaminoacridine(1+)) AnnotationAssertion( "An acridinium ion resulting from the protonation of the endocyclic nitrogen of 3,6-diaminoacridine.") AnnotationAssertion( "+1") AnnotationAssertion( "C13H12N3") AnnotationAssertion( "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1") AnnotationAssertion( "WDVSHHCDHLJJJR-UHFFFAOYSA-O") AnnotationAssertion( "210.25450") AnnotationAssertion( "210.10257") AnnotationAssertion( "Nc1ccc2cc3ccc(N)cc3[nH+]c2c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6-diaminoacridinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,6-diaminoacridine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,6-diaminoacridine(2+)) AnnotationAssertion( "An acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine.") AnnotationAssertion( "+2") AnnotationAssertion( "C13H13N3") AnnotationAssertion( "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+2") AnnotationAssertion( "WDVSHHCDHLJJJR-UHFFFAOYSA-P") AnnotationAssertion( "211.26240") AnnotationAssertion( "211.10985") AnnotationAssertion( "Nc1ccc2cc3ccc([NH3+])cc3[nH+]c2c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-amino-6-ammonioacridinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,6-diaminoacridine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naproxen) AnnotationAssertion( "A methoxynaphthalene that is 2-methoxynaphthalene substituted by a carboxy ethyl group at position 6. Naproxen is a non-steroidal anti-inflammatory drug commonly used for the reduction of pain, fever, inflammation and stiffness caused by conditions such as osteoarthritis, kidney stones, rheumatoid arthritis, psoriatic arthritis, gout, ankylosing spondylitis, menstrual cramps, tendinitis, bursitis, and for the treatment of primary dysmenorrhea. It works by inhibiting both the COX-1 and COX-2 enzymes.") AnnotationAssertion( "0") AnnotationAssertion( "C14H14O3") AnnotationAssertion( "InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1") AnnotationAssertion( "CMWTZPSULFXXJA-VIFPVBQESA-N") AnnotationAssertion( "230.25920") AnnotationAssertion( "230.09429") AnnotationAssertion( "COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O") AnnotationAssertion( "CHEBI:603695") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3591067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22204-53-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22204-53-1") AnnotationAssertion( "DrugBank:DB00788") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1883") AnnotationAssertion( "HMDB:HMDB0001923") AnnotationAssertion( "KEGG:D00118") AnnotationAssertion( "LINCS:LSM-5689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18044350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24478225") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9784154") AnnotationAssertion( "Patent:US3904682") AnnotationAssertion( "Patent:US4009197") AnnotationAssertion( "Wikipedia:Naproxen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Naproxen") AnnotationAssertion(Annotation( "ChEMBL") "naproxen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(S)-Naproxen") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-2-(6-Methoxy-2-naphthyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-2-(Methoxy-2-naphthyl)-propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-2-(Methoxy-2-naphthyl)-propionsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Naproxen") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(+)-Naproxen") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-(6-Methoxy-2-naphthyl)propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-2-(6-Methoxy-2-naphthyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-6-Methoxy-alpha-methyl-2-naphthaleneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-Naproxen") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "naproxen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naproxene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naproxeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naproxenum") AnnotationAssertion( "CHEBI:7476") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naproxen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aluminium sulfate (anhydrous)) AnnotationAssertion( "An aluminium sulfate that contains no water of crystallisation.") AnnotationAssertion( "0") AnnotationAssertion( "Al2O12S3") AnnotationAssertion( "InChI=1S/2Al.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6") AnnotationAssertion( "DIZPMCHEQGEION-UHFFFAOYSA-H") AnnotationAssertion( "342.15100") AnnotationAssertion( "341.81827") AnnotationAssertion( "[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10043-01-3") AnnotationAssertion( "PPDB:26") AnnotationAssertion(Annotation( "ChEBI") "aluminium sulfate (anhydrous)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Al2(SO4)3") AnnotationAssertion(Annotation( "ChemIDplus") "alum") AnnotationAssertion(Annotation( "ChEBI") "aluminium sesquisulfate") AnnotationAssertion(Annotation( "ChEBI") "aluminium sulfate (2:3)") AnnotationAssertion(Annotation( "ChEBI") "aluminium sulfate (anh.)") AnnotationAssertion(Annotation( "ChEBI") "aluminium sulfate anhydrous") AnnotationAssertion(Annotation( "ChEBI") "aluminium(III) sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "aluminum sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "aluminum sulfate (2:3)") AnnotationAssertion(Annotation( "ChemIDplus") "aluminum sulfate anhydrous") AnnotationAssertion(Annotation( "ChEBI") "aluminum(III) sulfate") AnnotationAssertion(Annotation( "ChEBI") "dialuminium trisulfate") AnnotationAssertion(Annotation( "ChemIDplus") "dialuminum trisulfate") AnnotationAssertion(Annotation( "ChEBI") "sulfatodialuminium disulfate") AnnotationAssertion(Annotation( "ChemIDplus") "sulfatodialuminum disulfate") AnnotationAssertion(Annotation( "ChEBI") "sulfuric acid, aluminium salt (3:2)") AnnotationAssertion(Annotation( "ChemIDplus") "sulfuric acid, aluminum salt (3:2)") AnnotationAssertion( "CHEBI:74768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium sulfate (anhydrous)") SubClassOf( ) # Class: (aluminium sulfate) AnnotationAssertion( "Any inorganic sulfate salt resulting from the formal condensation of aluminium hydroxide with 1.5 mol eq. of sulfuric acid.") AnnotationAssertion( "Wikipedia:Aluminium_sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aluminium sulfates") AnnotationAssertion( "CHEBI:74772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aluminium sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naratriptan) AnnotationAssertion( "0") AnnotationAssertion( "C17H25N3O2S") AnnotationAssertion( "InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3") AnnotationAssertion( "AMKVXSZCKVJAGH-UHFFFAOYSA-N") AnnotationAssertion( "335.46542") AnnotationAssertion( "335.16675") AnnotationAssertion( "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7656719") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121679-13-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:121679-13-8") AnnotationAssertion( "DrugBank:DB00952") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1884") AnnotationAssertion( "KEGG:C07792") AnnotationAssertion( "KEGG:D08255") AnnotationAssertion( "Wikipedia:Naratriptan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide") AnnotationAssertion(Annotation( "IUPHAR") "naratriptan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide") AnnotationAssertion(Annotation( "IUPHAR") "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "naratriptan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naratriptan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "naratriptanum") AnnotationAssertion( "CHEBI:7478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naratriptan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (astringent) AnnotationAssertion( "A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.") AnnotationAssertion( "Wikipedia:Astringent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "adstringent") AnnotationAssertion(Annotation( "ChEBI") "adstringents") AnnotationAssertion(Annotation( "ChEBI") "astringents") AnnotationAssertion( "CHEBI:74783") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "astringent") SubClassOf( ) # Class: (9-aminoacridine) AnnotationAssertion( "An aminoacridine that is acridine in which the hydrogen at position 9 is replaced by an amino group. A fluorescent dyd and topical antiseptic agent, it is used (usually as the hydrochloride salt) in eye drops for the treatment of superficial eye infections.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2") AnnotationAssertion( "InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)") AnnotationAssertion( "XJGFWWJLMVZSIG-UHFFFAOYSA-N") AnnotationAssertion( "194.23190") AnnotationAssertion( "194.08440") AnnotationAssertion( "Nc1c2ccccc2nc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-45-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-45-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:160") AnnotationAssertion( "LINCS:LSM-15516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22477060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23257326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24341665") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:141171") AnnotationAssertion( "Wikipedia:9-Aminoacridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acridin-9-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-amino-5-azaanthracene") AnnotationAssertion(Annotation( "ChEBI") "5-aminoacridine") AnnotationAssertion(Annotation( "ChemIDplus") "9-acridinamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9AA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aminacrin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "aminacrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminoacridina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminoacridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "aminoacridinum") AnnotationAssertion( "CHEBI:74789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-aminoacridine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (heteroaryl hydroxy compound) AnnotationAssertion( "Any organic aromatic compound having one or more hydroxy groups attached to a heteroarene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hetaryl hydroxy compound") AnnotationAssertion(Annotation( "ChEBI") "hetaryl hydroxy compounds") AnnotationAssertion(Annotation( "ChEBI") "heteroaromatic hydroxy compound") AnnotationAssertion(Annotation( "ChEBI") "heteroaromatic hydroxy compounds") AnnotationAssertion(Annotation( "ChEBI") "heteroaryl hydroxy compounds") AnnotationAssertion( "CHEBI:74818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "heteroaryl hydroxy compound") SubClassOf( ) SubClassOf( ) # Class: (2-amino-2-hydroxybutanoic acid) AnnotationAssertion( "An alpha-amino acid that is butanoic acid substituted by an amino and a hydroxy group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO3") AnnotationAssertion( "InChI=1S/C4H9NO3/c1-2-4(5,8)3(6)7/h8H,2,5H2,1H3,(H,6,7)") AnnotationAssertion( "QVPLPSZGHFSYEQ-UHFFFAOYSA-N") AnnotationAssertion( "119.11920") AnnotationAssertion( "119.05824") AnnotationAssertion( "CCC(N)(O)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-hydroxybutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aminohydroxybutyric acid") AnnotationAssertion( "CHEBI:74821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-amino-2-hydroxybutanoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-aminoacridine(1+)) AnnotationAssertion( "An acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C13H11N2") AnnotationAssertion( "InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1") AnnotationAssertion( "XJGFWWJLMVZSIG-UHFFFAOYSA-O") AnnotationAssertion( "195.23980") AnnotationAssertion( "195.09167") AnnotationAssertion( "Nc1c2ccccc2[nH+]c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-aminoacridinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-aminoacridine(1+)") AnnotationAssertion(Annotation( "ChEBI") "9AA(1+)") AnnotationAssertion(Annotation( "ChEBI") "aminacrin(1+)") AnnotationAssertion(Annotation( "ChEBI") "aminacrine(1+)") AnnotationAssertion(Annotation( "ChEBI") "aminoacridine(1+)") AnnotationAssertion( "CHEBI:74835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-aminoacridine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (natamycin) AnnotationAssertion( "A macrolide antibiotic that has formula C33H47NO13, produced by several Streptomyces species including Streptomyces natalensis. It exhibits broad spectrum antifungal activity and used in eye drops, and as a food preservative, and also as a postharvest biofungicide for citrus and other fruit crops.") AnnotationAssertion( "0") AnnotationAssertion( "C33H47NO13") AnnotationAssertion( "InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1") AnnotationAssertion( "NCXMLFZGDNKEPB-FFPOYIOWSA-N") AnnotationAssertion( "665.733") AnnotationAssertion( "665.30474") AnnotationAssertion( "[H][C@@]12C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(O)=O)[C@]([H])(C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)\\C=C\\C=C\\C=C\\C=C\\C[C@@H](C)OC(=O)\\C=C\\[C@H]1O2)O3") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607246306") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND607253996") AnnotationAssertion( "BPDB:2062") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-93-8") AnnotationAssertion( "Chemspider:10468784") AnnotationAssertion( "DrugBank:DB00826") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1885") AnnotationAssertion( "FooDB:FDB002337") AnnotationAssertion( "HMDB:HMDB0014964") AnnotationAssertion( "KEGG:C08073") AnnotationAssertion( "KEGG:D00884") AnnotationAssertion( "MetaCyc:CPD-17213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18165687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30562337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31311527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32382679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32650062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32891143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33306429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33320038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33653522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33737097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33748084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33822660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33882328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33973428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34085850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34311233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34428517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34515597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34571612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34574183") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:natamycin") AnnotationAssertion( "Wikipedia:Natamycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0(5,7)]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CL 12,625") AnnotationAssertion(Annotation( "ChemIDplus") "CL 12625") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Delvocid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Delvolan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Delvopos") AnnotationAssertion(Annotation( "ChEBI") "E 235") AnnotationAssertion(Annotation( "ChEBI") "E-235") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mycophyt") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Myprozine") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Myuprozine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Natacyn") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Natajen") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Natamatrix") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Natamax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pimafucin") AnnotationAssertion(Annotation( "ChemIDplus") "Pimarizin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Synogil") AnnotationAssertion(Annotation( "ChemIDplus") "antibiotic A-5283") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "natamicina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "natamycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "natamycine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "natamycinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "pimaricin") AnnotationAssertion(Annotation( "ChemIDplus") "pimaricine") AnnotationAssertion(Annotation( "DrugCentral") "tennecetin") AnnotationAssertion( "CHEBI:7488") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "natamycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neamine) AnnotationAssertion( "2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H26N4O6") AnnotationAssertion( "InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1") AnnotationAssertion( "SYJXFKPQNSDJLI-HKEUSBCWSA-N") AnnotationAssertion( "322.35800") AnnotationAssertion( "322.18523") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:46591") AnnotationAssertion( "CHEBI:481318") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3947-65-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3947-65-7") AnnotationAssertion( "DrugBank:DB04808") AnnotationAssertion( "KEGG:C01441") AnnotationAssertion( "PDBeChem:XXX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1008820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16361562") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16870442") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16942021") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17317190") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17416529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19276260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20000576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21135992") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:26714") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neamine") AnnotationAssertion(Annotation( "ChEMBL") "neamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin") AnnotationAssertion(Annotation( "ChemIDplus") "4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neomycin A") AnnotationAssertion( "CHEBI:7489") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nedocromil) AnnotationAssertion( "0") AnnotationAssertion( "C19H17NO7") AnnotationAssertion( "InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)") AnnotationAssertion( "RQTOOFIXOKYGAN-UHFFFAOYSA-N") AnnotationAssertion( "371.34082") AnnotationAssertion( "371.10050") AnnotationAssertion( "CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(O)=O)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:588536") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:69049-73-6") AnnotationAssertion( "DrugBank:DB00716") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1889") AnnotationAssertion( "KEGG:C07255") AnnotationAssertion( "KEGG:D05129") AnnotationAssertion( "Patent:BE866622") AnnotationAssertion( "Patent:US4474787") AnnotationAssertion( "Wikipedia:Nedocromil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-ethyl-4,6-dioxo-10-propyl-6,9-dihydro-4H-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nedocromil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "nedocromil") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "nedocromilo") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "nedocromilum") AnnotationAssertion( "CHEBI:7492") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nedocromil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nefazodone) AnnotationAssertion( "0") AnnotationAssertion( "C25H32ClN5O2") AnnotationAssertion( "InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3") AnnotationAssertion( "VRBKIVRKKCLPHA-UHFFFAOYSA-N") AnnotationAssertion( "470.00700") AnnotationAssertion( "469.22445") AnnotationAssertion( "CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4728403") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83366-66-9") AnnotationAssertion( "DrugBank:DB01149") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1890") AnnotationAssertion( "KEGG:C07256") AnnotationAssertion( "KEGG:D08257") AnnotationAssertion( "LINCS:LSM-4031") AnnotationAssertion( "Patent:US4338317") AnnotationAssertion( "Wikipedia:Nefazodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nefazodone") AnnotationAssertion(Annotation( "ChEBI") "nefazodone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nefazodona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nefazodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nefazodonum") AnnotationAssertion( "CHEBI:7494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nefazodone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione) AnnotationAssertion( "A dicarboximide that is isoindole-1,3(2H)-dione in which the hydrogen attached to the nitrogen is substituted by a 2,6-dioxopiperidin-3-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2O4") AnnotationAssertion( "InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)") AnnotationAssertion( "UEJJHQNACJXSKW-UHFFFAOYSA-N") AnnotationAssertion( "258.22950") AnnotationAssertion( "258.06406") AnnotationAssertion( "O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:74947") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") SubClassOf( ) SubClassOf( ) # Class: (organic phosphorothioate anion) AnnotationAssertion( "An organic anion obtained by deprotonation of any organic phosphorothioate.") AnnotationAssertion(Annotation( "ChEBI") "organic phosphorothioate anion") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic phosphorothioate anions") AnnotationAssertion( "CHEBI:74950") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic phosphorothioate anion") SubClassOf( ) # Class: (cysteamine S-phosphate) AnnotationAssertion( "An organic thiophosphate that is the S-phospho derivative of cysteamine.") AnnotationAssertion( "0") AnnotationAssertion( "C2H8NO3PS") AnnotationAssertion( "InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)") AnnotationAssertion( "RZPNFYXFSHGGBE-UHFFFAOYSA-N") AnnotationAssertion( "157.12900") AnnotationAssertion( "156.99625") AnnotationAssertion( "NCCSP(O)(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5746-40-7") AnnotationAssertion( "MetaCyc:CPD-3721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10073739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1120150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11283676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12554913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1776892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2088469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2853557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3393396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3608256") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4289795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7373465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8747105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9438669") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1758917") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "S-(2-aminoethyl) dihydrogen phosphorothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Aminoethanethiol dihydrogen phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "Phosphocysteamine") AnnotationAssertion(Annotation( "ChemIDplus") "S-(2-Aminoethyl) phosphorothioate") AnnotationAssertion(Annotation( "ChEBI") "S-phosphocysteamine") AnnotationAssertion( "CHEBI:74951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cysteamine S-phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nelfinavir) AnnotationAssertion( "An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties.") AnnotationAssertion( "0") AnnotationAssertion( "C32H45N3O4S") AnnotationAssertion( "InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1") AnnotationAssertion( "QAGYKUNXZHXKMR-HKWSIXNMSA-N") AnnotationAssertion( "567.78200") AnnotationAssertion( "567.31308") AnnotationAssertion( "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:159989-64-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:159989-64-7") AnnotationAssertion( "DrugBank:DB00220") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1893") AnnotationAssertion( "HMDB:HMDB0014365") AnnotationAssertion( "KEGG:C07257") AnnotationAssertion( "KEGG:D08259") AnnotationAssertion( "LINCS:LSM-5819") AnnotationAssertion( "PDBeChem:1UN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23109184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23386514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23454896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23647753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23872785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23916134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24194293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24418752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24483157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24498124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24574416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24596143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24719428") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7419619") AnnotationAssertion( "Wikipedia:Nelfinavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nelfinavir") AnnotationAssertion( "CHEBI:7496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nelfinavir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ginsenoside) AnnotationAssertion( "Triterpenoid saponins with a dammarane-like skeleton originally isolated from ginseng (Panax) species. Use of the term has been extended to include semi-synthetic derivatives.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17265697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17504218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18078425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18557901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18772102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21143430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21396670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22977120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23157924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23515895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23672012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23717153") AnnotationAssertion( "Wikipedia:Ginsenoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ginsenosides") AnnotationAssertion(Annotation( "ChEBI") "panaxoside") AnnotationAssertion(Annotation( "ChEBI") "panaxosides") AnnotationAssertion( "CHEBI:74978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ginsenoside") SubClassOf( ) SubClassOf( ) # Class: (vilanterol) AnnotationAssertion( "An dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease.") AnnotationAssertion( "0") AnnotationAssertion( "C24H33Cl2NO5") AnnotationAssertion( "InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1") AnnotationAssertion( "DAFYYTQWSAWIGS-DEOSSOPVSA-N") AnnotationAssertion( "486.42900") AnnotationAssertion( "485.17358") AnnotationAssertion( "OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:503068-34-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:503068-34-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4799") AnnotationAssertion( "KEGG:D09696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22241764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22955035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23043183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23284643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23348973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23569370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23830094") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11820500") AnnotationAssertion( "Wikipedia:Vilanterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GW-642444x") AnnotationAssertion(Annotation( "ChemIDplus") "GW642444x") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "vilanterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vilanterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vilanterolum") AnnotationAssertion( "CHEBI:75037") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vilanterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vilanterol(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of vilanterol, obtained by protonation of the secondary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H34Cl2NO5") AnnotationAssertion( "InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/p+1/t24-/m0/s1") AnnotationAssertion( "DAFYYTQWSAWIGS-DEOSSOPVSA-O") AnnotationAssertion( "487.43600") AnnotationAssertion( "486.18086") AnnotationAssertion( "OCc1cc(ccc1O)[C@@H](O)C[NH2+]CCCCCCOCCOCc1c(Cl)cccc1Cl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}-N-{(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}hexan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vilanterol cation") AnnotationAssertion( "CHEBI:75039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vilanterol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dabrafenib) AnnotationAssertion( "An organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma.") AnnotationAssertion( "0") AnnotationAssertion( "C23H20F3N5O2S2") AnnotationAssertion( "InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)") AnnotationAssertion( "BFSMGDJOXZAERB-UHFFFAOYSA-N") AnnotationAssertion( "519.56200") AnnotationAssertion( "519.10105") AnnotationAssertion( "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(s1)-c1ccnc(N)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1195765-45-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4801") AnnotationAssertion( "KEGG:D10064") AnnotationAssertion( "LINCS:LSM-6303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23237741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23249624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23276366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23290787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23317446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23403819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23463215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23470635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23515890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23537694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23552670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23608920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23617957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23621583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23709751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23714462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23795808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23807941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23833299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23844038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23846776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23870055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23881668") AnnotationAssertion( "Patent:WO2011047238") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19689971") AnnotationAssertion( "Wikipedia:Dabrafenib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "dabrafenib") AnnotationAssertion( "CHEBI:75045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dabrafenib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (B-Raf inhibitor) AnnotationAssertion( "A serine/threonine kinase inhibitor that specifically inhibits human mutant serine/threonine kinase (B-Raf)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "B-Raf inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BRAF inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BRAF inhibitors") AnnotationAssertion(Annotation( "ChEBI") "human mutant serine/threonine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "human mutant serine/threonine kinase inhibitors") AnnotationAssertion( "CHEBI:75047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "B-Raf inhibitor") SubClassOf( ) # Class: (neomycin) AnnotationAssertion( "A broad-spectrum highly toxic antibiotic or mixture of antibiotics produced by a streptomyces (Streptomyces fradiae) and used medically especially to treat local infections.") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1404-04-2") AnnotationAssertion( "DrugBank:DB00994") AnnotationAssertion( "KEGG:C00384") AnnotationAssertion( "KEGG:D08260") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:7507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (framycetin) AnnotationAssertion( "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B.") AnnotationAssertion( "0") AnnotationAssertion( "C23H46N6O13") AnnotationAssertion( "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1") AnnotationAssertion( "PGBHMTALBVVCIT-VCIWKGPPSA-N") AnnotationAssertion( "614.64370") AnnotationAssertion( "614.31229") AnnotationAssertion( "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:44577") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:101621") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119-04-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:119-04-0") AnnotationAssertion( "DrugBank:DB00452") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1896") AnnotationAssertion( "KEGG:C01737") AnnotationAssertion( "KEGG:D05140") AnnotationAssertion( "LINCS:LSM-5787") AnnotationAssertion( "MetaCyc:CPD-14142") AnnotationAssertion( "PDBeChem:NMY") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25129497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25230155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25450807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25588492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8548964") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:101621") AnnotationAssertion( "VSDB:1783") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "ChemIDplus") "Framycetin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Framycetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fradiomycin B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neomycin B") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "framicetina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "framycetine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "framycetinum") AnnotationAssertion( "CHEBI:7508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "framycetin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neostigmine) AnnotationAssertion( "A quaternary ammonium ion comprising an anilinium ion core having three methyl substituents on the aniline nitrogen, and a 3-[(dimethylcarbamoyl)oxy] substituent at position 3. It is a parasympathomimetic which acts as a reversible acetylcholinesterase inhibitor.") AnnotationAssertion( "+1") AnnotationAssertion( "C12H19N2O2") AnnotationAssertion( "InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1") AnnotationAssertion( "ALWKGYPQUAPLQC-UHFFFAOYSA-N") AnnotationAssertion( "223.29150") AnnotationAssertion( "223.14410") AnnotationAssertion( "CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3615946") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-99-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-99-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-99-4") AnnotationAssertion( "DrugBank:DB01400") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1897") AnnotationAssertion( "HMDB:HMDB0015472") AnnotationAssertion( "KEGG:C07258") AnnotationAssertion( "KEGG:D08261") AnnotationAssertion( "LINCS:LSM-5360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7200780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8584207") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3615946") AnnotationAssertion( "Wikipedia:Neostigmine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "3-Trimethylammoniumphenyl N,N-dimethylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "Eustigmin") AnnotationAssertion(Annotation( "ChemIDplus") "Eustigmine") AnnotationAssertion(Annotation( "ChemIDplus") "Prostigmine") AnnotationAssertion(Annotation( "ChemIDplus") "Vagostigmine") AnnotationAssertion(Annotation( "ChemIDplus") "m-Trimethylammoniumphenyldimethylcarbamate") AnnotationAssertion( "CHEBI:7514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neostigmine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (formestane) AnnotationAssertion( "A 17-oxo steroid that is androst-4-ene-3,17-dione in which the hydrogen at position 4 is replaced by a hydroxy group. Formestane was the first selective, type I steroidal aromatase inhibitor, suppressing oestrogen production from anabolic steroids or prohormones. It was formerly used in the treatment of oestrogen-receptor positive breast cancer in post-meopausal women. As it has poor oral bioavailability, it had to be administered by (fortnightly) intramuscular injection. It fell out of use with the subsequent development of cheaper, orally active aromatase inhibitors. Formestane is listed by the World Anti-Doping Agency as a substance prohibited from use by athletes.") AnnotationAssertion( "0") AnnotationAssertion( "C19H26O3") AnnotationAssertion( "InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1") AnnotationAssertion( "OSVMTWJCGUFAOD-KZQROQTASA-N") AnnotationAssertion( "302.40790") AnnotationAssertion( "302.18819") AnnotationAssertion( "[H][C@@]12CCC3=C(O)C(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:566-48-3") AnnotationAssertion( "DrugBank:DB08905") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1238") AnnotationAssertion( "KEGG:D07260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1419285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1637664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17207827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22354842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23339113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6665821") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4198373") AnnotationAssertion( "Wikipedia:Formestane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxyandrost-4-ene-3,17-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-OH-A") AnnotationAssertion(Annotation( "ChEBI") "4-OHAD") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxy-4-androstene-3,17-dione") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-Delta(4)-androstenedione") AnnotationAssertion(Annotation( "ChemIDplus") "4-hydroxyandrostenedione") AnnotationAssertion(Annotation( "ChemIDplus") "CGP 32349") AnnotationAssertion(Annotation( "ChemIDplus") "CGP-32349") AnnotationAssertion(Annotation( "KEGG_DRUG") "Lentaron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "formestane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "formestane") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "formestano") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "formestanum") AnnotationAssertion( "CHEBI:75172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "formestane") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ornidazole) AnnotationAssertion( "A C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-chloro-2-hydroxypropyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections.") AnnotationAssertion( "0") AnnotationAssertion( "C7H10ClN3O3") AnnotationAssertion( "InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3") AnnotationAssertion( "IPWKIXLWTCNBKN-UHFFFAOYSA-N") AnnotationAssertion( "219.62600") AnnotationAssertion( "219.04107") AnnotationAssertion( "Cc1ncc(n1CC(O)CCl)[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:16773-42-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1997") AnnotationAssertion( "KEGG:D05274") AnnotationAssertion( "LINCS:LSM-1548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15825069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22529484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23167572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23571427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28372197") AnnotationAssertion( "Patent:NL6606853") AnnotationAssertion( "Patent:US3435049") AnnotationAssertion( "Patent:US3493582") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:614299") AnnotationAssertion( "Wikipedia:Ornidazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-chloro-3-(2-methyl-5-nitro-1N-imidazol-1-yl)propan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(3-chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 7-0207") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ornidazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ornidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ornidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ornidazolum") AnnotationAssertion( "CHEBI:75176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ornidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (urea hydrogen peroxide) AnnotationAssertion( "A mixture obtained by combining equimolar amounts of hydrogen peroxide and urea.") AnnotationAssertion( "0") AnnotationAssertion( "CH6N2O3") AnnotationAssertion( "InChI=1S/CH4N2O.H2O2/c2-1(3)4;1-2/h(H4,2,3,4);1-2H") AnnotationAssertion( "AQLJVWUFPCUVLO-UHFFFAOYSA-N") AnnotationAssertion( "94.06990") AnnotationAssertion( "94.03784") AnnotationAssertion( "OO.NC(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-43-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3680414") AnnotationAssertion( "Wikipedia:Hydrogen_peroxide_-_urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Carbamide peroxide") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrogen peroxide carbamide") AnnotationAssertion(Annotation( "ChemIDplus") "Hydrogen peroxide urea") AnnotationAssertion(Annotation( "ChemIDplus") "Urea compound with hydrogen peroxide (1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Urea dioxide") AnnotationAssertion(Annotation( "ChemIDplus") "Urea hydroperoxide") AnnotationAssertion(Annotation( "ChemIDplus") "Urea peroxide") AnnotationAssertion( "CHEBI:75178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "urea hydrogen peroxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trifluridine) AnnotationAssertion( "A pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis.") AnnotationAssertion( "0") AnnotationAssertion( "C10H11F3N2O5") AnnotationAssertion( "InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1") AnnotationAssertion( "VSQQQLOSPVPRAZ-RRKCRQDMSA-N") AnnotationAssertion( "296.19990") AnnotationAssertion( "296.06201") AnnotationAssertion( "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F") AnnotationAssertion( "CHEBI:9713") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:70-00-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:70-00-8") AnnotationAssertion( "DrugBank:DB00432") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2743") AnnotationAssertion( "HMDB:HMDB0014576") AnnotationAssertion( "KEGG:D00391") AnnotationAssertion( "LINCS:LSM-5217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19816940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19886911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20861476") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21278209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21491084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22076553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22607463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22662200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22735906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22977515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23343513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23386782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23521072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23919755") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:568095") AnnotationAssertion( "Wikipedia:Trifluridine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2'-deoxy-5-(trifluoromethyl)uridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-(Trifluoromethyl)deoxyuridine") AnnotationAssertion(Annotation( "ChemIDplus") "5-Trifluoromethyl-2-deoxyuridine") AnnotationAssertion(Annotation( "DrugBank") "Trifluoromethyldeoxyuridine") AnnotationAssertion(Annotation( "DrugBank") "Trifluorothymidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Viroptic") AnnotationAssertion(Annotation( "DrugBank") "trifluorothymine deoxyriboside") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "trifluridina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "trifluridine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trifluridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trifluridinum") AnnotationAssertion( "CHEBI:75179") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluridine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tannic acid) AnnotationAssertion( "A gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer).") AnnotationAssertion( "0") AnnotationAssertion( "C76H52O46") AnnotationAssertion( "InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76?/m1/s1") AnnotationAssertion( "LRBQNJMCXXYXIU-YIILYMKVSA-N") AnnotationAssertion( "1701.19850") AnnotationAssertion( "1700.17297") AnnotationAssertion( "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1401-55-4") AnnotationAssertion( "DrugBank:DB09372") AnnotationAssertion( "FooDB:FDB001111") AnnotationAssertion( "HMDB:HMDB0258711") AnnotationAssertion( "KEGG:C13452") AnnotationAssertion( "KEGG:D01959") AnnotationAssertion( "MetaCyc:CPD-17778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21805983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22114686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23583842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23776675") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8186386") AnnotationAssertion( "Wikipedia:Tannic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2,3,4,6-pentakis-O-{3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoyl}-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:75211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tannic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifaximin) AnnotationAssertion( "A semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C43H51N3O11") AnnotationAssertion( "InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1") AnnotationAssertion( "NZCRJKRKKOLAOJ-XRCRFVBUSA-N") AnnotationAssertion( "785.87850") AnnotationAssertion( "785.35236") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c1c(nc5cc(C)ccn15)c4c3C2=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:80621-81-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:80621-81-4") AnnotationAssertion( "DrugBank:DB01220") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2379") AnnotationAssertion( "HMDB:HMDB0015351") AnnotationAssertion( "KEGG:D02554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23092785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23095030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23216382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23274384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23275147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23303506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23314671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23340064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23389621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23445237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23526308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23556126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23565181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23589147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23640348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23653636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23740443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23798671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23843564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23877348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23922656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25214516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25339518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25565769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25586470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25641072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25835116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25867912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25932262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26028929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26043290") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7790802") AnnotationAssertion( "Wikipedia:Rifaximin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-1,15-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)furo[2'',3'':7',8']naphtho[1',2':4,5]imidazo[1,2-a]pyridin-25-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "Rifamycin L 105") AnnotationAssertion(Annotation( "DrugBank") "Rifamycin L 105SV") AnnotationAssertion(Annotation( "DrugBank") "Rifaxidin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Xifaxsan") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rifaximin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "rifaximina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "rifaximine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "rifaximinun") AnnotationAssertion( "CHEBI:75246") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifaximin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pridinol) AnnotationAssertion( "A piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO") AnnotationAssertion( "InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2") AnnotationAssertion( "RQXCLMGKHJWMOA-UHFFFAOYSA-N") AnnotationAssertion( "295.41860") AnnotationAssertion( "295.19361") AnnotationAssertion( "OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:511-45-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:511-45-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:511-45-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2263") AnnotationAssertion( "KEGG:D08418") AnnotationAssertion( "LINCS:LSM-6559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17325466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22051772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3832136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8102927") AnnotationAssertion( "Patent:EP1362585") AnnotationAssertion( "Patent:WO9624352") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:252983") AnnotationAssertion( "Wikipedia:Pridinol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1-diphenyl-3-(piperidin-1-yl)propan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1-Diphenyl-3-(1-piperidyl)-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "1,1-Diphenyl-3-piperidino-1-propanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(N-Piperidyl)-1,1-diphenyl-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha-Diphenyl-1-piperidinepropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha,alpha-diphenyl-1-piperidinepropanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-(2-piperidinoethyl)benzhydrol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "pridinol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pridinolum") AnnotationAssertion( "CHEBI:75247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pridinol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium tetradecyl sulfate) AnnotationAssertion( "An organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves.") AnnotationAssertion( "0") AnnotationAssertion( "C14H29NaO4S") AnnotationAssertion( "InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1") AnnotationAssertion( "FVEFRICMTUKAML-UHFFFAOYSA-M") AnnotationAssertion( "316.43200") AnnotationAssertion( "316.16842") AnnotationAssertion( "[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:139-88-8") AnnotationAssertion( "KEGG:D06882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21649821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22547840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22788899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22803271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23064824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23395642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23449774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23471094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23499128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23759722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23830674") AnnotationAssertion( "Patent:WO2006086837") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11322406") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium 7-ethyl-2-methylundecan-4-yl sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7-Ethyl-2-methyl-4-undecanol sulfate sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Natrii tetradecylis sulfa") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium 2-methyl-7-ethylundecanol-4-sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium 7-ethyl-2-methyl-4-undecanol sulfate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sotradecol") AnnotationAssertion(Annotation( "ChemIDplus") "Tetradecilsulfato sodico") AnnotationAssertion(Annotation( "ChemIDplus") "Tetradecyl sulfate de sodium") AnnotationAssertion(Annotation( "ChEBI") "niaproof 4") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sodium tetradecyl sulfate") AnnotationAssertion( "CHEBI:75273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium tetradecyl sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecyl sulfate) AnnotationAssertion( "An organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H29O4S") AnnotationAssertion( "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/p-1") AnnotationAssertion( "GROJOWHVXQYQGN-UHFFFAOYSA-M") AnnotationAssertion( "293.44300") AnnotationAssertion( "293.17920") AnnotationAssertion( "CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-ethyl-2-methylundecan-4-yl sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:75274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecyl sulfate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecyl sulfonic acid) AnnotationAssertion( "An alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C14H30O4S") AnnotationAssertion( "InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)") AnnotationAssertion( "GROJOWHVXQYQGN-UHFFFAOYSA-N") AnnotationAssertion( "294.45100") AnnotationAssertion( "294.18648") AnnotationAssertion( "CCCCC(CC)CCC(CC(C)C)OS(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:300-52-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3550") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1711795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-ethyl-2-methylundecan-4-yl hydrogen sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7-Ethyl-2-methyl-4-undecanol sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Tetradecyl hydrogen sulfate") AnnotationAssertion( "CHEBI:75275") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecyl sulfonic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (netilmycin) AnnotationAssertion( "0") AnnotationAssertion( "C21H41N5O7") AnnotationAssertion( "InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1") AnnotationAssertion( "ZBGPYVZLYBDXKO-HILBYHGXSA-N") AnnotationAssertion( "475.57974") AnnotationAssertion( "475.30060") AnnotationAssertion( "CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56391-56-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56391-56-1") AnnotationAssertion( "DrugBank:DB00955") AnnotationAssertion( "KEGG:C07657") AnnotationAssertion( "KEGG:D08268") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4-amino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-6-(ethylamino)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-N-Ethylsisomicin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Netilmicin") AnnotationAssertion(Annotation( "ChemIDplus") "O-3-Deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6)-O-(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4))-2-deoxy-N(1)-ethyl-D-streptamine") AnnotationAssertion( "CHEBI:7528") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "netilmycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ergosterol biosynthesis inhibitor) AnnotationAssertion( "Any compound that inhibits one or more steps in the pathway leading to the synthesis of ergosterol.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12604527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19835945") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ergosterol biosynthesis inhibitors") AnnotationAssertion( "CHEBI:75282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ergosterol biosynthesis inhibitor") SubClassOf( ) # Class: (miltefosine) AnnotationAssertion( "A phospholipid that is the hexadecyl monoester of phosphocholine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H46NO4P") AnnotationAssertion( "InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3") AnnotationAssertion( "PQLXHQMOHUQAKB-UHFFFAOYSA-N") AnnotationAssertion( "407.56800") AnnotationAssertion( "407.31645") AnnotationAssertion( "CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58066-85-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:58066-85-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1810") AnnotationAssertion( "KEGG:D02494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22385017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22935677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22995097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23136856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23165465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23199340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23239091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23243111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23434530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23434716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23468121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23601234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23673723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23723490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23729024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23738749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23740007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23811261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23811637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23861311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23871798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23890327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23930349") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3690495") AnnotationAssertion( "Wikipedia:Miltefosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecylphosphocholine") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecylphosphorylcholine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "miltefosina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "miltefosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "miltefosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "miltefosinum") AnnotationAssertion(Annotation( "ChEBI") "monohexadecylphosphocholine") AnnotationAssertion(Annotation( "ChEBI") "monohexadecylphosphorylcholine") AnnotationAssertion( "CHEBI:75283") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "miltefosine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lactitol) AnnotationAssertion( "A glycosyl alditol consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods.") AnnotationAssertion( "0") AnnotationAssertion( "C12H24O11") AnnotationAssertion( "InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1") AnnotationAssertion( "VQHSOMBJVWLPSR-JVCRWLNRSA-N") AnnotationAssertion( "344.31240") AnnotationAssertion( "344.13186") AnnotationAssertion( "OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:585-86-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1534") AnnotationAssertion( "GlyGen:G26039ES") AnnotationAssertion( "GlyTouCan:G26039ES") AnnotationAssertion( "HMDB:HMDB0040937") AnnotationAssertion( "KEGG:D08266") AnnotationAssertion( "MetaCyc:CPD0-2460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10654158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1596932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21853265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23165913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2885579") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:89982") AnnotationAssertion( "Wikipedia:Lactitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-O-beta-D-galactopyranosyl-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-lactitol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Importal") AnnotationAssertion(Annotation( "GlyTouCan") "WURCS=2.0/2,2,1/[h2122h][a2112h-1b_1-5]/1-2/a4-b1") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lactitol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lactitol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lactitolum") AnnotationAssertion( "CHEBI:75323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactitol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (excipient) AnnotationAssertion( "A generally pharmacologically inactive substance that is formulated with the active ingredient of a medication.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19709488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21086329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22707004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22877709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23450581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23525964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23657359") AnnotationAssertion( "Wikipedia:Excipient") AnnotationAssertion(Annotation( "ChEBI") "excipient") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bulking agent") AnnotationAssertion(Annotation( "ChEBI") "bulking agents") AnnotationAssertion(Annotation( "ChEBI") "filler") AnnotationAssertion(Annotation( "ChEBI") "fillers") AnnotationAssertion( "CHEBI:75324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "excipient") SubClassOf( ) # Class: (cathartic) AnnotationAssertion( "Any substance that accelerates defecation. Compare with laxatives, which are substances that ease defecation (usually by softening faeces). A substance can be both a laxative and a cathartic.") AnnotationAssertion( "Wikipedia:Cathartic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cathartics") AnnotationAssertion( "CHEBI:75325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cathartic") SubClassOf( ) # Class: (curing agent) AnnotationAssertion( "A chemical additive used to toughen or harden a polymer material by cross-linking of polymer chains.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "curing agents") AnnotationAssertion(Annotation( "ChEBI") "vulcanization agent") AnnotationAssertion(Annotation( "ChEBI") "vulcanization agents") AnnotationAssertion(Annotation( "ChEBI") "vulcanizing agent") AnnotationAssertion(Annotation( "ChEBI") "vulcanizing agents") AnnotationAssertion( "CHEBI:75358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "curing agent") SubClassOf( ) # Class: (pararosaniline free base) AnnotationAssertion( "An imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-aminophenyl groups. The hydrochloride salt is the histological dye 'pararosaniline'.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17N3") AnnotationAssertion( "InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2") AnnotationAssertion( "AFAIELJLZYUNPW-UHFFFAOYSA-N") AnnotationAssertion( "287.35840") AnnotationAssertion( "287.14225") AnnotationAssertion( "Nc1ccc(cc1)C(c1ccc(N)cc1)=C1C=CC(=N)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:479-73-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2126685") AnnotationAssertion( "Wikipedia:Pararosaniline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-(4,4'-diamino-benzhydrylidene)-cyclohexa-2,5-dienone-imine") AnnotationAssertion(Annotation( "ChemIDplus") "Basic Red 9") AnnotationAssertion(Annotation( "ChEBI") "basic fuchsin") AnnotationAssertion(Annotation( "ChEBI") "pararosaniline") AnnotationAssertion( "CHEBI:75372") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pararosaniline free base") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.11.1.* (peroxidases) inhibitor) AnnotationAssertion( "An EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor that interferes with the action of any of the peroxidases (EC 1.11.1.*).") AnnotationAssertion( "Wikipedia:Peroxidases") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.* (peroxidase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.* (peroxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.* (peroxidases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of peroxidases") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of peroxidases") AnnotationAssertion(Annotation( "ChEBI") "peroxidases inhibitors") AnnotationAssertion( "CHEBI:75381") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.11.1.* (peroxidases) inhibitor") SubClassOf( ) # Class: (EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor) AnnotationAssertion( "An EC 6.1.* (C-O bond-forming ligase) inhibitor that interferes with the action of any ligase forming aminoacyl tRNA and related compounds (EC 6.1.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminoacyl tRNA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aminoacyl tRNA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ligases forming aminoacyl tRNA and related compounds (EC 6.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ligases forming aminoacyl tRNA and related compounds (EC 6.1.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tRNA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tRNA synthetase inhibitors") AnnotationAssertion( "CHEBI:75416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor") SubClassOf( ) # Class: (nicardipine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-nicardipine. It is a calcium channel blocker which is used to treat hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C26H29N3O6") AnnotationAssertion( "479.533") AnnotationAssertion( "479.20564") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55985-32-5") AnnotationAssertion( "Chemspider:4319") AnnotationAssertion( "DrugBank:DB00622") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1909") AnnotationAssertion( "HMDB:HMDB0014760") AnnotationAssertion( "KEGG:C07264") AnnotationAssertion( "KEGG:D08270") AnnotationAssertion( "LINCS:LSM-1418") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6847429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14718172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30607826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31065758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32176355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32239395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32388119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32529312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32872184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33011060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33282456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33329773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33358327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33524504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33621205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33746145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33773326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34053805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34087804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34217067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34365121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34483918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34542358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34636881") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:504321") AnnotationAssertion( "Wikipedia:Nicardipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[benzyl(methyl)amino]ethyl methyl (4RS)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+-)-nicardipine") AnnotationAssertion(Annotation( "ChEBI") "(RS)-nicardipine") AnnotationAssertion(Annotation( "ChEBI") "YC-93 free base") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicardipine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicardipineum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nicardipino") AnnotationAssertion(Annotation( "DrugCentral") "perpidine") AnnotationAssertion(Annotation( "ChEBI") "rac-nicardipine") AnnotationAssertion(Annotation( "ChEBI") "racemic nicardipine") AnnotationAssertion( "CHEBI:7550") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nicardipine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (niclosamide) AnnotationAssertion( "A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-chlorosalicylic acid with the amino group of 2-chloro-4-nitroaniline. It is an oral anthelmintic drug approved for use against tapeworm infections.") AnnotationAssertion( "0") AnnotationAssertion( "C13H8Cl2N2O4") AnnotationAssertion( "InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)") AnnotationAssertion( "RJMUSRYZPJIFPJ-UHFFFAOYSA-N") AnnotationAssertion( "327.120") AnnotationAssertion( "325.98611") AnnotationAssertion( "OC1=CC=C(Cl)C=C1C(=O)NC1=C(Cl)C=C(C=C1)[N+]([O-])=O") AnnotationAssertion( "CHEBI:92630") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-65-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-65-7") AnnotationAssertion( "Chemspider:4322") AnnotationAssertion( "DrugBank:DB06803") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1912") AnnotationAssertion( "HMDB:HMDB0015679") AnnotationAssertion( "KEGG:D00436") AnnotationAssertion( "LINCS:LSM-2787") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8308039") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8508655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24900231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33325188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33772737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33855343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33860549") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33870260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34038481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34209118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34332199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34386088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34429248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34482191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34483712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34512959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34517104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34572856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34638761") AnnotationAssertion( "PPDB:1929") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:niclosamide") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2820605") AnnotationAssertion( "VSDB:1929") AnnotationAssertion( "Wikipedia:Niclosamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2',5-dichloro-2-hydroxy-4'-nitrobenzanilide") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "2',5-dichloro-4'-nitrosalicylanilide") AnnotationAssertion(Annotation( "ChemIDplus") "2-chloro-4-nitrophenylamide-6-chlorosalicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxy-5-chloro-N-(2-chloro-4-nitrophenyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-2'-chloro-4'-nitrosalicylanilide") AnnotationAssertion(Annotation( "ChemIDplus") "5-chloro-N-(2'-chloro-4'-nitrophenyl)salicylamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Atenase") AnnotationAssertion(Annotation( "ChemIDplus") "B 2353") AnnotationAssertion(Annotation( "ChemIDplus") "BAY 2353") AnnotationAssertion(Annotation( "ChemIDplus") "Bayer 2353") AnnotationAssertion(Annotation( "ChemIDplus") "Bayer 73") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Bayluscide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cestocid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Devermin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Devermine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fedal-Telmin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fenasal") AnnotationAssertion(Annotation( "ChemIDplus") "HL 2447") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Helmiantin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Iomesan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lintex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mansonil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mato") AnnotationAssertion(Annotation( "ChEBI") "N-(2'-chloro-4'-nitrophenyl)-5-chlorosalicylamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-chloro-4-nitrophenyl)-5-chlorosalicylamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nasemo") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Niclocide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phenasal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radeverm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sagimid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sulqui") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tredemine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Utosamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vermitid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vermitin") AnnotationAssertion(Annotation( "ChemIDplus") "WR 46234") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Yomesan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zestocarp") AnnotationAssertion(Annotation( "DrugCentral") "clonitralide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "niclosamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "niclosamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "niclosamidum") AnnotationAssertion( "CHEBI:7553") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "niclosamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-monolauroylglycerol) AnnotationAssertion( "A 1-monoglyceride with dodecanoyl (lauroyl) as the acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H30O4") AnnotationAssertion( "InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3") AnnotationAssertion( "ARIWANIATODDMH-UHFFFAOYSA-N") AnnotationAssertion( "274.39630") AnnotationAssertion( "274.21441") AnnotationAssertion( "CCCCCCCCCCCC(=O)OCC(O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-18-7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-dihydroxypropyl dodecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "1-dodecanoylglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "1-monododecanoylglycerol") AnnotationAssertion(Annotation( "ChemIDplus") "1-monolaurin") AnnotationAssertion(Annotation( "ChemIDplus") "1-monomyristin") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-dihydroxypropyl laurate") AnnotationAssertion(Annotation( "ChemIDplus") "dodecanoic acid alpha-monoglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "dodecanoic acid, 2,3-dihydroxypropyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "glyceryl monolaurate") AnnotationAssertion(Annotation( "ChemIDplus") "lauric acid 1-monoglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "lauricidin") AnnotationAssertion( "CHEBI:75539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-monolauroylglycerol") SubClassOf( ) SubClassOf( ) # Class: (palmityl palmitate) AnnotationAssertion( "A palmitate ester resulting from the formal condensation of palmitic acid with palmityl alcohol. It is used as a thickener and emollient in cosmetics.") AnnotationAssertion( "0") AnnotationAssertion( "C32H64O2") AnnotationAssertion( "InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3") AnnotationAssertion( "PXDJXZJSCPSGGI-UHFFFAOYSA-N") AnnotationAssertion( "480.84940") AnnotationAssertion( "480.49063") AnnotationAssertion( "CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:540-10-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:540-10-3") AnnotationAssertion(Annotation( "Europe PMC") "CBA:535624") AnnotationAssertion( "KEGG:C13821") AnnotationAssertion( "KEGG:D08888") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010001") AnnotationAssertion( "MetaCyc:CPD-14317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2984172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4745521") AnnotationAssertion( "Patent:US3169099") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1805188") AnnotationAssertion( "Wikipedia:Cetyl_palmitate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecyl palmitate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "LIPID_MAPS") "WE(16:0/16:0)") AnnotationAssertion(Annotation( "ChemIDplus") "cetyl palmitate") AnnotationAssertion(Annotation( "ChemIDplus") "hexadecanoic acid, hexadecyl ester") AnnotationAssertion(Annotation( "MetaCyc") "hexadecanyl hexadecanoate") AnnotationAssertion(Annotation( "UniProt") "hexadecanyl hexadecanoate") AnnotationAssertion(Annotation( "ChEBI") "n-hexadecanyl palmitate") AnnotationAssertion(Annotation( "ChemIDplus") "n-hexadecyl hexadecanoate") AnnotationAssertion(Annotation( "ChEBI") "palmitic acid palmityl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "palmitic acid, cetyl ester") AnnotationAssertion( "CHEBI:75584") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palmityl palmitate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-cycloserine) AnnotationAssertion( "A 4-amino-1,2-oxazolidin-3-one that has S configuration. An antibiotic isolated from Erwinia uredovora.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6N2O2") AnnotationAssertion( "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1") AnnotationAssertion( "DYDCUQKUCUHJBH-REOHCLBHSA-N") AnnotationAssertion( "102.09190") AnnotationAssertion( "102.04293") AnnotationAssertion( "[H][C@]1(N)CONC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:339-72-0") AnnotationAssertion( "DrugBank:DB00260") AnnotationAssertion( "HMDB:HMDB0014405") AnnotationAssertion( "KEGG:D04706") AnnotationAssertion( "LINCS:LSM-5639") AnnotationAssertion( "MetaCyc:CPD-2483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19932170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3430071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3771514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4150977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:638858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6501090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6723595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7353584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8556395") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:80799") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-amino-1,2-oxazolidin-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-4-amino-3-isoxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "(-)-4-aminoisoxazolidin-3-one") AnnotationAssertion(Annotation( "ChEBI") "(-)-cycloserine") AnnotationAssertion(Annotation( "IUPAC") "(4S)-4-aminoisoxazolidin-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-(-)-cycloserine") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-4-amino-3-isoxazolidinone") AnnotationAssertion(Annotation( "ChEBI") "(S)-4-amino-isoxazolidin-3-one") AnnotationAssertion(Annotation( "ChEBI") "L-4-aminoisoxazolidin-3-one") AnnotationAssertion(Annotation( "ChEBI") "L-CS") AnnotationAssertion(Annotation( "ChemIDplus") "cyclo-L-serine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levcicloserina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levcycloserine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "levcycloserine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "levcycloserinum") AnnotationAssertion( "CHEBI:75592") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cycloserine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 5.* (isomerase) inhibitor) AnnotationAssertion( "An enzyme inhibitor that inhibits the action of an isomerase (EC 5.*.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 5.* (isomerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.*.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.*.*.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isomerase (EC 5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isomerase (EC 5.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "isomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "isomerase inhibitors") AnnotationAssertion( "CHEBI:75596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.* (isomerase) inhibitor") SubClassOf( ) # Class: (EC 6.3.* (C-N bond-forming ligase) inhibitor) AnnotationAssertion( "A ligase inhibitor that interferes with the action of a C-N bond-forming ligase (EC 6.3.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C--N bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C--N bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-N bond-forming ligase (EC 6.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-N bond-forming ligase (EC 6.3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-N bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-N bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.* (C-N bond-forming ligase) inhibitorS") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.*.* inhibitors") AnnotationAssertion( "CHEBI:75600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.3.* (C-N bond-forming ligase) inhibitor") SubClassOf( ) # Class: (EC 6.* (ligase) inhibitor) AnnotationAssertion( "Any enzyme inhibitor that interferes with the action of a ligase (EC 6.*.*.*). Ligases are enzymes that catalyse the joining of two molecules with concomitant hydrolysis of the diphosphate bond in ATP or a similar triphosphate.") AnnotationAssertion( "Wikipedia:Ligase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.* (ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.*.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.*.*.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ligase inhibitors") AnnotationAssertion( "CHEBI:75603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.* (ligase) inhibitor") SubClassOf( ) # Class: (EC 6.4.* (C-C bond-forming ligase) inhibitor) AnnotationAssertion( "A ligase inhibitor that interferes with the action of a C-C bond-forming ligase (EC 6.4.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C--C bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C--C bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-C bond-forming ligase (EC 6.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-C bond-forming ligase (EC 6.4.*) inhibitorS") AnnotationAssertion(Annotation( "ChEBI") "C-C bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-C bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.* (C-C bond-forming ligase) inhibitorS") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.*.* inhibitors") AnnotationAssertion( "CHEBI:75604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.4.* (C-C bond-forming ligase) inhibitor") SubClassOf( ) # Class: (hydroxamic acid ester) AnnotationAssertion( "A carboxamide that is a hydroxamic acid in which the hydrogen of the hydroxy group is replaced by an organyl group.") AnnotationAssertion( "0") AnnotationAssertion( "CHNO2R2") AnnotationAssertion( "59.02410") AnnotationAssertion( "59.00073") AnnotationAssertion( "[*]C(=O)NO[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "RC(O)NHOR'") AnnotationAssertion(Annotation( "ChEBI") "RCONHOR'") AnnotationAssertion(Annotation( "ChEBI") "hydroxamate ester") AnnotationAssertion(Annotation( "ChEBI") "hydroxamate esters") AnnotationAssertion(Annotation( "ChEBI") "hydroxamic acid esters") AnnotationAssertion( "CHEBI:75606") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxamic acid ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oleyl oleate) AnnotationAssertion( "A wax ester obtained by the formal condensation of oleic acid and oleyl alcohol.") AnnotationAssertion( "0") AnnotationAssertion( "C36H68O2") AnnotationAssertion( "InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-") AnnotationAssertion( "BARWIPMJPCRCTP-CLFAGFIQSA-N") AnnotationAssertion( "532.92390") AnnotationAssertion( "532.52193") AnnotationAssertion( "CCCCCCCC\\C=C/CCCCCCCCOC(=O)CCCCCCC\\C=C/CCCCCCCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3687-45-4") AnnotationAssertion( "KEGG:D09361") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16461689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24362891") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2016873") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-octadec-9-en-1-yl (9Z)-octadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-octadec-9-enyl oleate") AnnotationAssertion(Annotation( "UniProt") "1-O-(9Z)-octadecenyl (9Z)-octadecenoate") AnnotationAssertion(Annotation( "LIPID_MAPS") "9Z-octadecenyl 9Z-octadecenoate") AnnotationAssertion(Annotation( "LIPID_MAPS") "WE(18:1(9Z)/18:1(9Z))") AnnotationAssertion(Annotation( "SUBMITTER") "octadecen-1-ol oleate ester") AnnotationAssertion(Annotation( "ChEBI") "oleic acid oleyl ester") AnnotationAssertion( "CHEBI:75626") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oleyl oleate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (icosan-1-ol) AnnotationAssertion( "A long-chain primary fatty alcohol that is icosane in which one of the terminal methyl hydrogens is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H42O") AnnotationAssertion( "InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3") AnnotationAssertion( "BTFJIXJJCSYFAL-UHFFFAOYSA-N") AnnotationAssertion( "298.555") AnnotationAssertion( "298.32357") AnnotationAssertion( "CCCCCCCCCCCCCCCCCCCCO") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND601331134") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:629-96-9") AnnotationAssertion( "HMDB:HMDB0011619") AnnotationAssertion( "KNApSAcK:C00035094") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000221") AnnotationAssertion( "MetaCyc:CPD-7869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10777893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18515230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25364658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30772670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33100100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35613215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36840197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37102467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37111302") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1705104") AnnotationAssertion( "Wikipedia:Arachidyl_alcohol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "icosan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-eicosanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-icosanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "arachic alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "arachidic alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "arachidyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "eicosan-1-ol") AnnotationAssertion(Annotation( "UniProt") "eicosan-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "eicosanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "eicosanol-(1)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "eicosyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-1-eicosanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-eicosanol") AnnotationAssertion( "CHEBI:75627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "icosan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nifedipine) AnnotationAssertion( "0") AnnotationAssertion( "C17H18N2O6") AnnotationAssertion( "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3") AnnotationAssertion( "HYIMSNHJOBLJNT-UHFFFAOYSA-N") AnnotationAssertion( "346.33460") AnnotationAssertion( "346.11649") AnnotationAssertion( "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:497773") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21829-25-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21829-25-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:21829-25-4") AnnotationAssertion( "DrugBank:DB01115") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1922") AnnotationAssertion( "KEGG:C07266") AnnotationAssertion( "KEGG:D00437") AnnotationAssertion( "LINCS:LSM-4176") AnnotationAssertion( "Wikipedia:Nifedipine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nifedipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adalat") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Adapine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Coracten") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nifecard") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nifecor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nifedipres") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Procardia") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nifedipine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nifedipino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nifedipinum") AnnotationAssertion( "CHEBI:7565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nifedipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acyl-L-carnitine) AnnotationAssertion( "An O-acylcarnitine in which the carnitine component has L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14NO4R") AnnotationAssertion( "188.201") AnnotationAssertion( "188.09228") AnnotationAssertion( "C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O") AnnotationAssertion( "CHEBI:21940") AnnotationAssertion( "KEGG:C02301") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:O-Acyl-L-Carnitines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-acyl-(R)-carnitine") AnnotationAssertion(Annotation( "UniProt") "O-acyl-(R)-carnitine") AnnotationAssertion(Annotation( "ChEBI") "O-acyl-(R)-carnitines") AnnotationAssertion(Annotation( "ChEBI") "O-acyl-L-carnitines") AnnotationAssertion( "CHEBI:75659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acyl-L-carnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Nifurtimox) AnnotationAssertion( "0") AnnotationAssertion( "C10H13N3O5S") AnnotationAssertion( "InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+") AnnotationAssertion( "ARFHIAQFJWUCFH-IZZDOVSWSA-N") AnnotationAssertion( "287.294") AnnotationAssertion( "287.05759") AnnotationAssertion( "CC1CS(=O)(=O)CCN1\\N=C\\c1ccc(o1)[N+]([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23256-30-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1929") AnnotationAssertion( "KEGG:C08002") AnnotationAssertion( "KEGG:D00833") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nifurtimox") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Bayer 2502") AnnotationAssertion(Annotation( "DrugCentral") "lampit") AnnotationAssertion( "CHEBI:7566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Nifurtimox") SubClassOf( ) # Class: (2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol) AnnotationAssertion( "A tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3") AnnotationAssertion( "TVYLLZQTGLZFBW-UHFFFAOYSA-N") AnnotationAssertion( "263.37520") AnnotationAssertion( "263.18853") AnnotationAssertion( "COc1cccc(c1)C1(O)CCCCC1CN(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2914-77-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:75722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-tramadol) AnnotationAssertion( "A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1") AnnotationAssertion( "TVYLLZQTGLZFBW-ZBFHGGJFSA-N") AnnotationAssertion( "263.37520") AnnotationAssertion( "263.18853") AnnotationAssertion( "COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123154-38-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27203-92-5") AnnotationAssertion( "KEGG:C07153") AnnotationAssertion( "KEGG:D08623") AnnotationAssertion( "LINCS:LSM-5221") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9590387") AnnotationAssertion( "VSDB:3008") AnnotationAssertion( "Wikipedia:Tramadol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-tramadol") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol") AnnotationAssertion( "CHEBI:75725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-tramadol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nilutamide) AnnotationAssertion( "0") AnnotationAssertion( "C12H10F3N3O4") AnnotationAssertion( "InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)") AnnotationAssertion( "XWXYUMMDTVBTOU-UHFFFAOYSA-N") AnnotationAssertion( "317.22070") AnnotationAssertion( "317.06234") AnnotationAssertion( "CC1(C)NC(=O)N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:841906") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63612-50-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63612-50-0") AnnotationAssertion( "DrugBank:DB00665") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1933") AnnotationAssertion( "KEGG:C08164") AnnotationAssertion( "KEGG:D00965") AnnotationAssertion( "LINCS:LSM-2513") AnnotationAssertion( "Patent:DE2649925") AnnotationAssertion( "Patent:US4097578") AnnotationAssertion( "Wikipedia:Nilutamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nilutamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nilandron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nilutamida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nilutamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nilutamidum") AnnotationAssertion( "CHEBI:7573") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nilutamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-tramadol) AnnotationAssertion( "A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have S-configuration; the (S,S)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold lower analgesic potency than the (R,R)-enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1") AnnotationAssertion( "TVYLLZQTGLZFBW-GOEBONIOSA-N") AnnotationAssertion( "263.37520") AnnotationAssertion( "263.18853") AnnotationAssertion( "COc1cccc(c1)[C@]1(O)CCCC[C@H]1CN(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123134-25-8") AnnotationAssertion( "LINCS:LSM-3125") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6635050") AnnotationAssertion( "Wikipedia:Tramadol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-tramadol") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol") AnnotationAssertion( "CHEBI:75731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-tramadol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tramadol(1+)) AnnotationAssertion( "A racemate consisting of equal amounts of (R,R)- and (S,S)-tramadol(1+).") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-[2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium") AnnotationAssertion(Annotation( "ChEBI") "(+-)-tramadol(1+)") AnnotationAssertion( "CHEBI:75736") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tramadol(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-tramadol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol.") AnnotationAssertion( "+1") AnnotationAssertion( "C16H26NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1") AnnotationAssertion( "TVYLLZQTGLZFBW-ZBFHGGJFSA-O") AnnotationAssertion( "264.38310") AnnotationAssertion( "264.19581") AnnotationAssertion( "COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1R,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-tramadol(1+)") AnnotationAssertion( "CHEBI:75737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-tramadol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S,S)-tramadol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol.") AnnotationAssertion( "+1") AnnotationAssertion( "C16H26NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1") AnnotationAssertion( "TVYLLZQTGLZFBW-GOEBONIOSA-O") AnnotationAssertion( "264.38310") AnnotationAssertion( "264.19581") AnnotationAssertion( "COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]-N,N-dimethylmethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-tramadol(1+)") AnnotationAssertion( "CHEBI:75738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S,S)-tramadol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nimodipine) AnnotationAssertion( "A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O7") AnnotationAssertion( "InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3") AnnotationAssertion( "UIAGMCDKSXEBJQ-UHFFFAOYSA-N") AnnotationAssertion( "418.44030") AnnotationAssertion( "418.17400") AnnotationAssertion( "COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66085-59-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66085-59-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:66085-59-4") AnnotationAssertion( "DrugBank:DB00393") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1937") AnnotationAssertion( "KEGG:C07267") AnnotationAssertion( "KEGG:D00438") AnnotationAssertion( "LINCS:LSM-1659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12137606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16180362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17110283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21869451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22262041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22300914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8519001") AnnotationAssertion( "Patent:DE2117571") AnnotationAssertion( "Patent:US3799934") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:459792") AnnotationAssertion( "Wikipedia:Nimodipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nimodipine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,6-dimethyl-4-(3'-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-beta-methoxyethyl ester 5-isopropyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "BAY e 9736") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nimotop") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Periplum") AnnotationAssertion(Annotation( "ChEBI") "isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl 2-methoxyethyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nimodipine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nimodipino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nimodipinum") AnnotationAssertion( "CHEBI:7575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nimodipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eukaryotic metabolite) AnnotationAssertion( "Any metabolite produced during a metabolic reaction in eukaryotes, the taxon that include members of the fungi, plantae and animalia kingdoms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eukaryotic metabolites") AnnotationAssertion( "CHEBI:75763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eukaryotic metabolite") SubClassOf( ) # Class: (animal metabolite) AnnotationAssertion( "Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.") AnnotationAssertion( "CHEBI:77721") AnnotationAssertion( "CHEBI:77743") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "animal metabolites") AnnotationAssertion( "CHEBI:75767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "animal metabolite") SubClassOf( ) # Class: (mammalian metabolite) AnnotationAssertion( "Any animal metabolite produced during a metabolic reaction in mammals.") AnnotationAssertion( "CHEBI:77464") AnnotationAssertion( "CHEBI:77744") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mammalian metabolites") AnnotationAssertion( "CHEBI:75768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mammalian metabolite") SubClassOf( ) # Class: (B vitamin) AnnotationAssertion( "Any member of the group of eight water-soluble vitamins originally thought to be a single compound (vitamin B) that play important roles in cell metabolism. The group comprises of vitamin B1, B2, B3, B5, B6, B7, B9, and B12 (Around 20 other compounds were once thought to be B vitamins but are no longer classified as such).") AnnotationAssertion( "MetaCyc:B-vitamins") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22743781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23093174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23238962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23449527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23462586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23690582") AnnotationAssertion( "Wikipedia:B_vitamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "B vitamins") AnnotationAssertion(Annotation( "ChEBI") "B-group vitamin") AnnotationAssertion(Annotation( "ChEBI") "B-group vitamins") AnnotationAssertion(Annotation( "ChEBI") "vitamin B") AnnotationAssertion( "CHEBI:75769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "B vitamin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nisoldipine) AnnotationAssertion( "A racemate consisting of equimolar amounts of (R)- and (S)-nisoldipine. A calcium channel blocker, it is used in the treatment of hypertension and angina pectoris.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63675-72-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63675-72-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:63675-72-9") AnnotationAssertion( "DrugBank:DB00401") AnnotationAssertion( "HMDB:HMDB0014545") AnnotationAssertion( "KEGG:C07699") AnnotationAssertion( "KEGG:D00618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23841582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2667729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3154674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8150600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8429113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8592476") AnnotationAssertion( "Patent:DE2549568") AnnotationAssertion( "Patent:US4154839") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:454188") AnnotationAssertion( "Wikipedia:Nisoldipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-isobutyl methyl 1,4-dihydro-2,6-dimethyl-4-(o-nitrophenyl)-3,5-pyridinedicarboxylate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-methylpropyl ester") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Baymycard") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sular") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Syscor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zadipina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nisoldipine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nisoldipine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nisoldipino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nisoldipinum") AnnotationAssertion( "CHEBI:7577") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nisoldipine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mouse metabolite) AnnotationAssertion( "Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Mus musculus metabolite") AnnotationAssertion(Annotation( "ChEBI") "Mus musculus metabolites") AnnotationAssertion(Annotation( "ChEBI") "mouse metabolites") AnnotationAssertion( "CHEBI:75771") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mouse metabolite") SubClassOf( ) # Class: (Saccharomyces cerevisiae metabolite) AnnotationAssertion( "Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae).") AnnotationAssertion( "CHEBI:76949") AnnotationAssertion( "CHEBI:76951") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "S. cerevisiae metabolite") AnnotationAssertion(Annotation( "ChEBI") "S. cerevisiae metabolites") AnnotationAssertion(Annotation( "ChEBI") "S. cerevisiae secondary metabolite") AnnotationAssertion(Annotation( "ChEBI") "S. cerevisiae secondary metabolites") AnnotationAssertion(Annotation( "ChEBI") "Saccharomyces cerevisiae metabolites") AnnotationAssertion(Annotation( "ChEBI") "Saccharomyces cerevisiae secondary metabolites") AnnotationAssertion(Annotation( "ChEBI") "baker's yeast metabolite") AnnotationAssertion(Annotation( "ChEBI") "baker's yeast metabolites") AnnotationAssertion(Annotation( "ChEBI") "baker's yeast secondary metabolite") AnnotationAssertion(Annotation( "ChEBI") "baker's yeast secondary metabolites") AnnotationAssertion( "CHEBI:75772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Saccharomyces cerevisiae metabolite") SubClassOf( ) # Class: (vitamin B complex) AnnotationAssertion( "A mixture containing all eight of the B vitamins (B1, B2, B3, B5, B6, B7, B9, and B12). It is used as a dietary supplement and as a component of growth media for microorganisms.") AnnotationAssertion( "Wikipedia:B_vitamin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vitamin B mixture") AnnotationAssertion( "CHEBI:75782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vitamin B complex") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prokaryotic metabolite) AnnotationAssertion( "Any metabolite produced during a metabolic reaction in prokaryotes, the taxon that include members of domains such as the bacteria and archaea.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "prokaryotic metabolites") AnnotationAssertion( "CHEBI:75787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prokaryotic metabolite") SubClassOf( ) # Class: (nitrazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome).") AnnotationAssertion( "0") AnnotationAssertion( "C15H11N3O3") AnnotationAssertion( "InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)") AnnotationAssertion( "KJONHKAYOJNZEC-UHFFFAOYSA-N") AnnotationAssertion( "281.26610") AnnotationAssertion( "281.08004") AnnotationAssertion( "[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146-22-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:146-22-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:146-22-5") AnnotationAssertion( "DrugBank:DB01595") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1945") AnnotationAssertion( "HMDB:HMDB0015534") AnnotationAssertion( "KEGG:C07487") AnnotationAssertion( "KEGG:D00531") AnnotationAssertion( "LINCS:LSM-5681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10030438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15637997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18603831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19557123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23085494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23245766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:331868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:578380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6143468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6926838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6988458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7037262") AnnotationAssertion( "Patent:US3121076") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:757185") AnnotationAssertion( "Wikipedia:Nitrazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3-dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-nitro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Apodorm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Atempol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Benzalin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calsmin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Dormicum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eatan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eunoctin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gerson") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hipnax") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hipsal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ibrovek") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Imeson") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Imesont") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Mogadon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-desmethylnimetazepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nelbon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nelmat") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Neozepam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Neuchlonic") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nitrados") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Paxisyn") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pelson") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Persopit") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Radedorm") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Relact") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Remnos") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 4-5360") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 5-3059") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Somitran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sonebon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sonnolin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Surem") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Trazenin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Unisomnia") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitrazepam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nitrazepamum") AnnotationAssertion( "CHEBI:7581") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrendipine) AnnotationAssertion( "A dihydropyridine that is 1,4-dihydropyridine substituted by methyl groups at positions 2 and 6, a 3-nitrophenyl group at position 4, a ethoxycarbonyl group at position 3 and a methoxycarbonyl group at position 5. It is a calcium-channel blocker used in the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20N2O6") AnnotationAssertion( "InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3") AnnotationAssertion( "PVHUJELLJLJGLN-UHFFFAOYSA-N") AnnotationAssertion( "360.36120") AnnotationAssertion( "360.13214") AnnotationAssertion( "CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:39562-70-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:39562-70-4") AnnotationAssertion( "DrugBank:DB01054") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1947") AnnotationAssertion( "HMDB:HMDB0015187") AnnotationAssertion( "KEGG:C07713") AnnotationAssertion( "KEGG:D00629") AnnotationAssertion( "LINCS:LSM-1246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1725797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1790544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20398559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21811924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23648675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24134630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6085389") AnnotationAssertion( "Patent:CN101416954") AnnotationAssertion( "Patent:DE2117571") AnnotationAssertion( "Patent:US3799934") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:498823") AnnotationAssertion( "Wikipedia:Nitrendipine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "BAY e 5009") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Bayotensin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Baypress") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Bylotensin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Deiten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nidrel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrendipine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrendipino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nitrendipinum") AnnotationAssertion( "CHEBI:7582") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrendipine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (iron(2+) sulfate (anhydrous)) AnnotationAssertion( "A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57degreeC and the monohydrate at 65degreeC.") AnnotationAssertion( "0") AnnotationAssertion( "FeO4S") AnnotationAssertion( "InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "BAUYGSIQEAFULO-UHFFFAOYSA-L") AnnotationAssertion( "151.90800") AnnotationAssertion( "151.88667") AnnotationAssertion( "[Fe++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7720-78-7") AnnotationAssertion( "MetaCyc:CPD0-2386") AnnotationAssertion( "PPDB:1399") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4933679") AnnotationAssertion( "Wikipedia:Iron(II)_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Fe(II)SO4") AnnotationAssertion(Annotation( "ChEBI") "FeSO4") AnnotationAssertion(Annotation( "ChemIDplus") "ferrous sulfate") AnnotationAssertion(Annotation( "ChEBI") "ferrous sulfate (anh.)") AnnotationAssertion(Annotation( "ChEBI") "ferrous sulfate (anhydrous)") AnnotationAssertion(Annotation( "ChemIDplus") "ferrous sulfate anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "iron sulfate (1:1)") AnnotationAssertion(Annotation( "ChEBI") "iron(2+) sulfate (anh.)") AnnotationAssertion(Annotation( "ChEBI") "iron(II) sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "iron(II) sulfate (1:1)") AnnotationAssertion( "CHEBI:75832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(2+) sulfate (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (anti-anaemic agent) AnnotationAssertion( "A compound which increases either the number of red cells or the amount of haemoglobin in the blood.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-anaemic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-anaemic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-anaemic drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-anemia agent") AnnotationAssertion(Annotation( "ChEBI") "anti-anemia agents") AnnotationAssertion(Annotation( "ChEBI") "anti-anemia drug") AnnotationAssertion(Annotation( "ChEBI") "anti-anemia drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-anemic agent") AnnotationAssertion(Annotation( "ChEBI") "anti-anemic agents") AnnotationAssertion(Annotation( "ChEBI") "anti-anemic drug") AnnotationAssertion(Annotation( "ChEBI") "anti-anemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antianaemia agent") AnnotationAssertion(Annotation( "ChEBI") "antianaemia agents") AnnotationAssertion(Annotation( "ChEBI") "antianaemia drug") AnnotationAssertion(Annotation( "ChEBI") "antianaemia drugs") AnnotationAssertion(Annotation( "ChEBI") "antianaemic agent") AnnotationAssertion(Annotation( "ChEBI") "antianaemic agents") AnnotationAssertion(Annotation( "ChEBI") "antianaemic drug") AnnotationAssertion(Annotation( "ChEBI") "antianaemic drugs") AnnotationAssertion(Annotation( "ChEBI") "antianemia drug") AnnotationAssertion(Annotation( "ChEBI") "antianemia drugs") AnnotationAssertion( "CHEBI:75835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anti-anaemic agent") SubClassOf( ) # Class: (N-acylindole) AnnotationAssertion( "A carboxamide resulting from the formal condensation of a carboxylic acid with the nitrogen of an indole.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-acylindole") AnnotationAssertion(Annotation( "ChEBI") "1-acylindoles") AnnotationAssertion(Annotation( "ChEBI") "1-carboacylindole") AnnotationAssertion(Annotation( "ChEBI") "1-carboacylindoles") AnnotationAssertion(Annotation( "ChEBI") "N-acylindoles") AnnotationAssertion(Annotation( "ChEBI") "N-carboacylindole") AnnotationAssertion(Annotation( "ChEBI") "N-carboacylindoles") AnnotationAssertion( "CHEBI:75884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylindole") SubClassOf( ) SubClassOf( ) # Class: (2-pyranones) AnnotationAssertion( "A pyranone based on the structure of 2H-pyran-2-one and its substituted derivatives.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-oxo-2H-pyrans") AnnotationAssertion(Annotation( "ChEBI") "2-pyrones") AnnotationAssertion(Annotation( "ChEBI") "2H-pyran-2-ones") AnnotationAssertion(Annotation( "ChEBI") "alpha-pyrones") AnnotationAssertion(Annotation( "ChEBI") "pyran-2-ones") AnnotationAssertion( "CHEBI:75885") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-pyranones") SubClassOf( ) SubClassOf( ) # Class: (iron sulfides) AnnotationAssertion( "An iron molecular entity that is a compound or mineral containing iron and sulfur.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17261073") AnnotationAssertion( "Wikipedia:Iron_sulfide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "iron sulfide") AnnotationAssertion( "CHEBI:75896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron sulfides") SubClassOf( ) SubClassOf( ) # Class: (iron(2+) sulfides) AnnotationAssertion( "Any member of the class of iron sulfides in which the iron is in the (2+) oxidation state.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17261073") AnnotationAssertion( "Wikipedia:Iron(II)_sulfide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ferrous sulfide") AnnotationAssertion(Annotation( "ChEBI") "ferrous sulfides") AnnotationAssertion(Annotation( "ChEBI") "iron(2+) sulfide") AnnotationAssertion(Annotation( "ChEBI") "iron(II) sulfide") AnnotationAssertion(Annotation( "ChEBI") "iron(II) sulfides") AnnotationAssertion( "CHEBI:75897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "iron(2+) sulfides") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amfenac) AnnotationAssertion( "An oxo monocarboxylic acid that is benzophenone in which one of the phenyl groups is substituted by an amino group and a carboxymethyl group at position 2 and 3, respectively. The corresponding carboxamide, nepafenac, is a prodrug of amfenac and is used for the treatment of pain and inflammation following cataract surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)") AnnotationAssertion( "SOYCMDCMZDHQFP-UHFFFAOYSA-N") AnnotationAssertion( "255.26860") AnnotationAssertion( "255.08954") AnnotationAssertion( "Nc1c(CC(O)=O)cccc1C(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51579-82-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:154") AnnotationAssertion( "KEGG:D07443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10850857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19897019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3540874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8320556") AnnotationAssertion( "Patent:DE2324768") AnnotationAssertion( "Patent:US4045576") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2381781") AnnotationAssertion( "Wikipedia:Amfenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-amino-3-benzoylphenyl)acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-Amino-3-benzoylphenyl)essigsaeure") AnnotationAssertion(Annotation( "ChEBI") "2-amino-3-benzoylbenzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfenac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "amfenac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfenaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amfenacum") AnnotationAssertion( "CHEBI:75915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amfenac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amfenac(1-)) AnnotationAssertion( "An oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of amfenac. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H12NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1") AnnotationAssertion( "SOYCMDCMZDHQFP-UHFFFAOYSA-M") AnnotationAssertion( "254.26070") AnnotationAssertion( "254.08227") AnnotationAssertion( "Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-amino-3-benzoylphenyl)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:75917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amfenac(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nepafenac) AnnotationAssertion( "A monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C15H14N2O2") AnnotationAssertion( "InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)") AnnotationAssertion( "QEFAQIPZVLVERP-UHFFFAOYSA-N") AnnotationAssertion( "254.28390") AnnotationAssertion( "254.10553") AnnotationAssertion( "NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:78281-72-8") AnnotationAssertion( "DrugBank:DB06802") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1899") AnnotationAssertion( "HMDB:HMDB0015678") AnnotationAssertion( "KEGG:D05143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10850857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10850858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16466612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16529348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17060788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20674259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21926942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21932014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22927737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23715071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23928675") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4256257") AnnotationAssertion( "Wikipedia:Nepafenac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2-amino-3-benzoylphenyl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-amino-3-benzoylbenzeneacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "AHR 9434") AnnotationAssertion(Annotation( "ChemIDplus") "AHR-9434") AnnotationAssertion(Annotation( "ChemIDplus") "AL 6515") AnnotationAssertion(Annotation( "ChemIDplus") "AL-6515") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Nevanac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nepafenac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nepafenac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nepafenaco") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nepafenacum") AnnotationAssertion( "CHEBI:75922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nepafenac") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octadecanoate ester) AnnotationAssertion( "A fatty acid ester obtained by condensation of the carboxy group of stearic acid with the hydroxy group of any alcohol or phenol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H35O2R") AnnotationAssertion( "283.470") AnnotationAssertion( "283.26371") AnnotationAssertion( "C(CCCCCCCCCC)CCCCCCC(=O)O*") AnnotationAssertion(Annotation( "UniProt") "octadecanoate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl octadecanoate") AnnotationAssertion(Annotation( "ChEBI") "octadecanoic acid ester") AnnotationAssertion(Annotation( "ChEBI") "stearate ester") AnnotationAssertion(Annotation( "ChEBI") "stearic acid ester") AnnotationAssertion( "CHEBI:75925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-cycloserine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of D-cycloserine, obtained by protonation of the amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H7N2O2") AnnotationAssertion( "InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/p+1/t2-/m1/s1") AnnotationAssertion( "DYDCUQKUCUHJBH-UWTATZPHSA-O") AnnotationAssertion( "103.09990") AnnotationAssertion( "103.05020") AnnotationAssertion( "[NH3+][C@@H]1CONC1=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-3-oxo-1,2-oxazolidin-4-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "D-cycloserine") AnnotationAssertion( "CHEBI:75929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-cycloserine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vancomycin aglycone zwitterion) AnnotationAssertion( "A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone.") AnnotationAssertion( "0") AnnotationAssertion( "C53H52Cl2N8O17") AnnotationAssertion( "InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1") AnnotationAssertion( "JHIKFOISFAQTJQ-YZANBJIASA-N") AnnotationAssertion( "1143.92900") AnnotationAssertion( "1142.28275") AnnotationAssertion( "C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O)c(Cl)c2") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-15745") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:11470430") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:75954") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vancomycin aglycone zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (copper(II) oxide) AnnotationAssertion( "A metal oxide that has the formula CuO. It has an ionic structure.") AnnotationAssertion( "0") AnnotationAssertion( "CuO") AnnotationAssertion( "InChI=1S/Cu.O/q+2;-2") AnnotationAssertion( "KKCXRELNMOYFLS-UHFFFAOYSA-N") AnnotationAssertion( "79.54500") AnnotationAssertion( "78.92451") AnnotationAssertion( "[O--].[Cu++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1344-70-3") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8128137") AnnotationAssertion( "Wikipedia:Copper(II)_oxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Cu(II) oxide") AnnotationAssertion(Annotation( "ChEBI") "copper oxide") AnnotationAssertion(Annotation( "ChEBI") "cupric oxide") AnnotationAssertion( "CHEBI:75955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "copper(II) oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitroprusside) AnnotationAssertion( "-2") AnnotationAssertion( "C5FeN6O") AnnotationAssertion( "InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1") AnnotationAssertion( "ASPOIVQEUUCDQT-UHFFFAOYSA-N") AnnotationAssertion( "215.93834") AnnotationAssertion( "215.94939") AnnotationAssertion( "O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15078-28-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15078-28-1") AnnotationAssertion( "DrugBank:DB00325") AnnotationAssertion( "KEGG:C07269") AnnotationAssertion( "MolBase:329") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nitroprusside") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentacyanidonitrosylferrate(2-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentacyanidonitrosylferrate(III)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Nitroferricyanide") AnnotationAssertion(Annotation( "IUPAC") "[Fe(CN)5(NO)](2-)") AnnotationAssertion( "CHEBI:7596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitroprusside") SubClassOf( ) # Class: (flecainide) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid with the primary amino group of piperidin-2-ylmethylamine. An antiarrhythmic agent used (in the form of its acetate salt) to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart).") AnnotationAssertion( "0") AnnotationAssertion( "C17H20F6N2O3") AnnotationAssertion( "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)") AnnotationAssertion( "DJBNUMBKLMJRSA-UHFFFAOYSA-N") AnnotationAssertion( "414.34270") AnnotationAssertion( "414.13781") AnnotationAssertion( "FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1") AnnotationAssertion( "CHEBI:5090") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54143-55-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54143-55-4") AnnotationAssertion( "DrugBank:DB01195") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1176") AnnotationAssertion( "HMDB:HMDB0015326") AnnotationAssertion( "KEGG:C07001") AnnotationAssertion( "KEGG:D07962") AnnotationAssertion( "LINCS:LSM-1297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21029131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22526215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22882363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22913299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23067130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23188129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23202797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23286974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23329876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23334259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23410160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23518212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23558880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23635804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23647896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23700986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23714084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23756405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23954267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24019076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084224") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:500093") AnnotationAssertion( "Wikipedia:Flecainide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-flecainide") AnnotationAssertion(Annotation( "ChemIDplus") "CCRIS 313") AnnotationAssertion(Annotation( "ChemIDplus") "Flecaine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "flecainida") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flecainide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flecainide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "flecainidum") AnnotationAssertion( "CHEBI:75984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flecainide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teniposide) AnnotationAssertion( "A furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding.") AnnotationAssertion( "0") AnnotationAssertion( "C32H32O13S") AnnotationAssertion( "InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1") AnnotationAssertion( "NRUKOCRGYNPUPR-QBPJDGROSA-N") AnnotationAssertion( "656.660") AnnotationAssertion( "656.15636") AnnotationAssertion( "[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@@H]1O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1") AnnotationAssertion( "CHEBI:9917") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:29767-20-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29767-20-2") AnnotationAssertion( "DrugBank:DB00444") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2590") AnnotationAssertion( "HMDB:HMDB0014587") AnnotationAssertion( "KEGG:C11153") AnnotationAssertion( "KEGG:D02698") AnnotationAssertion( "MetaCyc:CPD-16755") AnnotationAssertion( "PDBeChem:9TP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1063066") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11516526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1329226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1411642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1411643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21430063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21821840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22644709") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22771706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23266449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23466610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23679827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23838380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24969912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25151861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25448575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25899285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26253377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27596115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30409428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32015321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32194707") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1417328") AnnotationAssertion( "Wikipedia:Teniposide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside)") AnnotationAssertion(Annotation( "ChemIDplus") "4'-Demethylepipodophyllotoxin-beta-D-thenylidene glucoside") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 6546") AnnotationAssertion(Annotation( "ChemIDplus") "NSC 122819") AnnotationAssertion(Annotation( "ChemIDplus") "NSC-122819") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "VM-26") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "VM26") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vumon") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "teniposide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "teniposide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "teniposido") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "teniposidum") AnnotationAssertion( "CHEBI:75988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teniposide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trametinib) AnnotationAssertion( "A pyridopyrimidine that is used (as its dimethyl sulfoxide addition compound) for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment.") AnnotationAssertion( "0") AnnotationAssertion( "C26H23FIN5O4") AnnotationAssertion( "InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)") AnnotationAssertion( "LIRYPHYGHXZJBZ-UHFFFAOYSA-N") AnnotationAssertion( "615.39480") AnnotationAssertion( "615.07788") AnnotationAssertion( "CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:871700-17-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:871700-17-3") AnnotationAssertion( "Chemspider:9881833") AnnotationAssertion( "DrugBank:DB08911") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4802") AnnotationAssertion( "KEGG:D10175") AnnotationAssertion( "LINCS:LSM-1143") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7715110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21523318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23035153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23237773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23248257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23290787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23438367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23441129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23533766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23583440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23587417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23649971") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23658559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23709751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23807941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23844038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23846731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23893461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23971497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23977666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24055054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26119340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33922284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34034619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34145930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34156985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34282746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34355652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34413035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34421360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34484797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34516041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34590600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34592184") AnnotationAssertion( "Patent:WO2005121142") AnnotationAssertion( "Patent:WO2011038082") AnnotationAssertion( "Patent:WO2011038085") AnnotationAssertion( "Patent:WO2011047238") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12497153") AnnotationAssertion( "Wikipedia:Trametinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GSK 1120212") AnnotationAssertion(Annotation( "ChemIDplus") "JTP 74057") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trametinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trametinibum") AnnotationAssertion( "CHEBI:75998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trametinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethyl fumarate) AnnotationAssertion( "An enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis.") AnnotationAssertion( "0") AnnotationAssertion( "C6H8O4") AnnotationAssertion( "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+") AnnotationAssertion( "LDCRTTXIJACKKU-ONEGZZNKSA-N") AnnotationAssertion( "144.12530") AnnotationAssertion( "144.04226") AnnotationAssertion( "COC(=O)\\C=C\\C(=O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:624-49-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:624-49-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:624-49-7") AnnotationAssertion( "DrugBank:DB08908") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4757") AnnotationAssertion( "HMDB:HMDB0031257") AnnotationAssertion( "KEGG:D03846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23946617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24061646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24131282") AnnotationAssertion( "Patent:US2008089861") AnnotationAssertion( "Patent:WO2011100589") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:774590") AnnotationAssertion( "Wikipedia:Dimethyl_fumarate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl (2E)-but-2-enedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-But-2-enedioic acid dimethyl ester") AnnotationAssertion(Annotation( "HMDB") "1,2-bis(methoxycarbonyl)-trans-ethylene") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyl trans-ethylenedicarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "Fumaric acid, dimethyl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") "Tecfidera") AnnotationAssertion(Annotation( "ChemIDplus") "trans-1,2-Ethylenedicarboxylic acid dimethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "trans-Butenedioic acid dimethyl ester") AnnotationAssertion( "CHEBI:76004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethyl fumarate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nizatidine) AnnotationAssertion( "A member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C12H21N5O2S2") AnnotationAssertion( "InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3") AnnotationAssertion( "SGXXNSQHWDMGGP-UHFFFAOYSA-N") AnnotationAssertion( "331.45700") AnnotationAssertion( "331.11367") AnnotationAssertion( "CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76963-41-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76963-41-2") AnnotationAssertion( "DrugBank:DB00585") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1955") AnnotationAssertion( "HMDB:HMDB0014723") AnnotationAssertion( "KEGG:C07270") AnnotationAssertion( "KEGG:D00440") AnnotationAssertion( "LINCS:LSM-3031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12520631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20435237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20881754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21858296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22374468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23556039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23611167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23836529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24253609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24375669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24601855") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4846056") AnnotationAssertion( "Wikipedia:Nizatidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{2-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Acinon") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Axid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nizatidina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nizatidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nizatidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nizatidinum") AnnotationAssertion( "CHEBI:7601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nizatidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dolutegravir) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1.") AnnotationAssertion( "0") AnnotationAssertion( "C20H19F2N3O5") AnnotationAssertion( "InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1") AnnotationAssertion( "RHWKPHLQXYSBKR-BMIGLBTASA-N") AnnotationAssertion( "419.37880") AnnotationAssertion( "419.12928") AnnotationAssertion( "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1051375-16-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1051375-16-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4805") AnnotationAssertion( "KEGG:D10066") AnnotationAssertion( "PDBeChem:DLU") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22018760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22205735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22878423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22905856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23075918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23132334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23225901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23295935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23306000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23413040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23455469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23669385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23777012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23798668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23807273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23817375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23824675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23830355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23845180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23885999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23942060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24052331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24074642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24096683") AnnotationAssertion( "Patent:EP2602260") AnnotationAssertion( "Patent:WO2006116764") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12732602") AnnotationAssertion( "Wikipedia:Dolutegravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "S/GSK1349572") AnnotationAssertion( "CHEBI:76010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dolutegravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dolutegravir(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H18F2N3O5") AnnotationAssertion( "InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/p-1/t10-,15+/m1/s1") AnnotationAssertion( "RHWKPHLQXYSBKR-BMIGLBTASA-M") AnnotationAssertion( "418.37080") AnnotationAssertion( "418.12200") AnnotationAssertion( "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R,12aS)-9-[(2,4-difluorobenzyl)carbamoyl]-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazin-7-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dolutegravir anion") AnnotationAssertion( "CHEBI:76014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dolutegravir(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vortioxetine) AnnotationAssertion( "An N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2S") AnnotationAssertion( "298.44600") AnnotationAssertion( "298.15037") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:508233-74-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:508233-74-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4806") AnnotationAssertion( "KEGG:D10184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21767441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22171087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22209361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22475889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22495621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22496396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22572889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22612991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22898365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22901346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22901736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22963932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22978748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23252878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23380522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23428337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23531115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23588319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23721744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23903233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23916504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23975654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24016840") AnnotationAssertion( "Patent:WO2008113359") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11341374") AnnotationAssertion( "Wikipedia:Vortioxetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Lu AA21004") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vortioxetina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vortioxetine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vortioxetinum") AnnotationAssertion( "CHEBI:76016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vortioxetine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vortioxetine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H23N2S") AnnotationAssertion( "InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1") AnnotationAssertion( "YQNWZWMKLDQSAC-UHFFFAOYSA-O") AnnotationAssertion( "299.45400") AnnotationAssertion( "299.15765") AnnotationAssertion( "Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "vortioxetine cation") AnnotationAssertion( "CHEBI:76017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vortioxetine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (riociguat) AnnotationAssertion( "A carbamate ester that is the methyl ester of {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamic acid. It is used for treatment of chronic thromboembolic pulmonary hypertension and pulmonary arterial hypertension") AnnotationAssertion( "0") AnnotationAssertion( "C20H19FN8O2") AnnotationAssertion( "InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)") AnnotationAssertion( "WXXSNCNJFUAIDG-UHFFFAOYSA-N") AnnotationAssertion( "422.41570") AnnotationAssertion( "422.16150") AnnotationAssertion( "COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:625115-55-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:625115-55-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4807") AnnotationAssertion( "KEGG:D09572") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC3363218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19129292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20424448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20801938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20956169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21391889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21789188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22719060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22900035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22912874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22936711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23204120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23397304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23775260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23883377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23883378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23883383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23939482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23963798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23978639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23997048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23997053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24015306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24092345") AnnotationAssertion( "Patent:US2009286781") AnnotationAssertion( "Patent:WO2007009607") AnnotationAssertion( "Patent:WO2011147810") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12581953") AnnotationAssertion( "Wikipedia:Riociguat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Adempas") AnnotationAssertion(Annotation( "ChemIDplus") "BAY 63-2521") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl N-(4,6-diamino-2-{1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl}pyrimidin-5-yl)-N-methylcarbamate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "riociguat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riociguat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "riociguatum") AnnotationAssertion( "CHEBI:76018") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "riociguat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (soluble guanylate cyclase activator) AnnotationAssertion( "Any compound that binds to and activates soluble guanylate cyclase (EC 4.6.1.2).") AnnotationAssertion( "Wikipedia:Soluble_guanylyl_cyclase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sGC activator") AnnotationAssertion(Annotation( "ChEBI") "sGC activators") AnnotationAssertion(Annotation( "ChEBI") "soluble guanylate cyclase activators") AnnotationAssertion(Annotation( "ChEBI") "soluble guanylyl cyclase activator") AnnotationAssertion(Annotation( "ChEBI") "soluble guanylyl cyclase activators") AnnotationAssertion( "CHEBI:76022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "soluble guanylate cyclase activator") SubClassOf( ) # Class: (flecainide(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the piperidine nitrogen of flecainide.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H21F6N2O3") AnnotationAssertion( "InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1") AnnotationAssertion( "DJBNUMBKLMJRSA-UHFFFAOYSA-O") AnnotationAssertion( "415.35070") AnnotationAssertion( "415.14509") AnnotationAssertion( "FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCC[NH2+]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino}methyl)piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flecainide cation") AnnotationAssertion( "CHEBI:76033") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flecainide(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic amino-acid zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any aromatic amino-acid.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[NH3+]C([*])C([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Aromatic-Amino-Acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aromatic amino-acid") AnnotationAssertion(Annotation( "ChEBI") "aromatic amino-acid zwitterions") AnnotationAssertion( "CHEBI:76042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic amino-acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bumadizone) AnnotationAssertion( "A carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2O3") AnnotationAssertion( "InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)") AnnotationAssertion( "FLWFHHFTIRLFPV-UHFFFAOYSA-N") AnnotationAssertion( "326.38960") AnnotationAssertion( "326.16304") AnnotationAssertion( "CCCCC(C(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3583-64-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:3583-64-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:426") AnnotationAssertion( "KEGG:D07264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22222555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2751413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:331502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6894379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6894380") AnnotationAssertion( "Patent:US2005249806") AnnotationAssertion( "Patent:WO2006124753") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:696638") AnnotationAssertion( "Wikipedia:Bumadizone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(1,2-diphenylhydrazino)carbonyl]hexanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Bumadizon") AnnotationAssertion(Annotation( "ChemIDplus") "Butylmalonic acid mono(1,2-diphenylhydrazide)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bumadizona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "bumadizone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bumadizonum") AnnotationAssertion(Annotation( "ChEBI") "bumazidone") AnnotationAssertion(Annotation( "ChemIDplus") "n-Butylmalonic acid N,N'-diphenylhydrazide") AnnotationAssertion( "CHEBI:76119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bumadizone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bumadizone(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C19H21N2O3") AnnotationAssertion( "InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1") AnnotationAssertion( "FLWFHHFTIRLFPV-UHFFFAOYSA-M") AnnotationAssertion( "325.38160") AnnotationAssertion( "325.15577") AnnotationAssertion( "CCCCC(C([O-])=O)C(=O)N(Nc1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(1,2-diphenylhydrazino)carbonyl]hexanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bumadizone anion") AnnotationAssertion( "CHEBI:76124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bumadizone(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexketoprofen) AnnotationAssertion( "A monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14O3") AnnotationAssertion( "InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1") AnnotationAssertion( "DKYWVDODHFEZIM-NSHDSACASA-N") AnnotationAssertion( "254.28060") AnnotationAssertion( "254.09429") AnnotationAssertion( "C[C@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22161-81-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:22161-81-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:833") AnnotationAssertion( "HMDB:HMDB0041873") AnnotationAssertion( "KEGG:D07269") AnnotationAssertion( "LINCS:LSM-5547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22425338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22577544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23127168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23208967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23298631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23407378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23562407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23630432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23695075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23891968") AnnotationAssertion( "Patent:WO2005046575") AnnotationAssertion( "Patent:WO2008115572") AnnotationAssertion( "Patent:WO2008150324") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5271646") AnnotationAssertion( "Wikipedia:Dexketoprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(3-benzoylphenyl)propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(S)-m-Benzoylhydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-3-Benzoylhydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Ketoprofen") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-3-Benzoyl-alpha-methylbenzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-Ketoprofen") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dexketoprofen") AnnotationAssertion( "CHEBI:76128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexketoprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (droxicam) AnnotationAssertion( "An organic heterotricyclic compound that is 2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide substituted at positions 3 and 5 by pyridin-2-yl and methyl groups respectively. A prodrug of piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H11N3O5S") AnnotationAssertion( "InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3") AnnotationAssertion( "OEHFRZLKGRKFAS-UHFFFAOYSA-N") AnnotationAssertion( "357.34100") AnnotationAssertion( "357.04194") AnnotationAssertion( "CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90101-16-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:90101-16-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:970") AnnotationAssertion( "KEGG:D07267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12093490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1365491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1487550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1507922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1507923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1507924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1545609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2778095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3110512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3221746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3278945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3489870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3762266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8489815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8492964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8616003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8656732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8983932") AnnotationAssertion( "Patent:US4563452") AnnotationAssertion( "Patent:US4797482") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6006252") AnnotationAssertion( "Wikipedia:Droxicam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-3-(pyridin-2-yl)-2H,5H-[1,3]oxazino[5,6-c][1,2]benzothiazine-2,4(3H)-dione 6,6-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "droxicam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "droxicam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "droxicamum") AnnotationAssertion( "CHEBI:76133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "droxicam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (firocoxib) AnnotationAssertion( "An enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20O5S") AnnotationAssertion( "InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3") AnnotationAssertion( "FULAPETWGIGNMT-UHFFFAOYSA-N") AnnotationAssertion( "336.40300") AnnotationAssertion( "336.10314") AnnotationAssertion( "CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:189954-96-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:189954-96-9") AnnotationAssertion( "KEGG:C18363") AnnotationAssertion( "KEGG:D03712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19175721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19645580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20169752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20807147") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21185237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21395612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21492391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21642297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21781166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22167083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22204284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22233122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22448531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22533398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22673062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23205923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23662599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23782347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23822079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24076125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24128166") AnnotationAssertion( "Patent:US2011118243") AnnotationAssertion( "Patent:WO2007041499") AnnotationAssertion( "Patent:WO2011104161") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8335837") AnnotationAssertion( "VSDB:1774") AnnotationAssertion( "Wikipedia:Firocoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2(5H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(Cyclopropylmethoxy)-4-(4-methylsulfonylphenyl)-5,5-dimethylfuranone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Equioxx") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "firocoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "firocoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "firocoxibum") AnnotationAssertion( "CHEBI:76136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "firocoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flunixin) AnnotationAssertion( "A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs.") AnnotationAssertion( "0") AnnotationAssertion( "C14H11F3N2O2") AnnotationAssertion( "InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)") AnnotationAssertion( "NOOCSNJCXJYGPE-UHFFFAOYSA-N") AnnotationAssertion( "296.24450") AnnotationAssertion( "296.07726") AnnotationAssertion( "Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38677-85-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:38677-85-9") AnnotationAssertion( "KEGG:D04215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26512724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26695354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27242945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27731498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27958751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2816") AnnotationAssertion( "Patent:US2008014272") AnnotationAssertion( "Patent:US5637617") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:492802") AnnotationAssertion( "VSDB:1802") AnnotationAssertion( "Wikipedia:Flunixin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-((2-methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(alpha(3),alpha(3),alpha(3)-trifluoro-2,3-xylidino)nicotinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Sch 14714") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flunixin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flunixine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flunixino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flunixinum") AnnotationAssertion( "CHEBI:76138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flunixin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flunixin(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H10F3N2O2") AnnotationAssertion( "InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/p-1") AnnotationAssertion( "NOOCSNJCXJYGPE-UHFFFAOYSA-M") AnnotationAssertion( "295.23660") AnnotationAssertion( "295.06999") AnnotationAssertion( "Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}nicotinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flunixin anion") AnnotationAssertion( "CHEBI:76153") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flunixin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lonazolac) AnnotationAssertion( "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H13ClN2O2") AnnotationAssertion( "InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)") AnnotationAssertion( "XVUQHFRQHBLHQD-UHFFFAOYSA-N") AnnotationAssertion( "312.75000") AnnotationAssertion( "312.06656") AnnotationAssertion( "OC(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53808-88-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:53808-88-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1597") AnnotationAssertion( "KEGG:D07265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1878992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2308057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2370919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2750201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3539127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:358658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3864763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6533085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9726694") AnnotationAssertion( "Patent:WO2008017903") AnnotationAssertion( "Wikipedia:Lonazolac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-Chlorophenyl)-1-phenylpyrazole-4-acetic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lonazolac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lonazolac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lonazolaco") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lonazolacum") AnnotationAssertion( "CHEBI:76164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lonazolac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lonazolac(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of lonazolac, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C17H12ClN2O2") AnnotationAssertion( "InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1") AnnotationAssertion( "XVUQHFRQHBLHQD-UHFFFAOYSA-M") AnnotationAssertion( "311.74200") AnnotationAssertion( "311.05928") AnnotationAssertion( "[O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lonazolac anion") AnnotationAssertion( "CHEBI:76169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lonazolac(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loxoprofen) AnnotationAssertion( "A monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group. A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration.") AnnotationAssertion( "0") AnnotationAssertion( "C15H18O3") AnnotationAssertion( "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)") AnnotationAssertion( "YMBXTVYHTMGZDW-UHFFFAOYSA-N") AnnotationAssertion( "246.30160") AnnotationAssertion( "246.12559") AnnotationAssertion( "CC(C(O)=O)c1ccc(CC2CCCC2=O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68767-14-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:68767-14-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1615") AnnotationAssertion( "HMDB:HMDB0041920") AnnotationAssertion( "KEGG:D08149") AnnotationAssertion( "LINCS:LSM-5054") AnnotationAssertion( "Patent:EP1767218") AnnotationAssertion( "Patent:WO2008020270") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2860055") AnnotationAssertion( "Wikipedia:Loxoprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-((2-oxocyclopentyl)methyl)hydratropic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "loxoprofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxoprofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxoprofeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "loxoprofenum") AnnotationAssertion( "CHEBI:76172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loxoprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loxoprofen(1-)) AnnotationAssertion( "An oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H17O3") AnnotationAssertion( "InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1") AnnotationAssertion( "YMBXTVYHTMGZDW-UHFFFAOYSA-M") AnnotationAssertion( "245.29370") AnnotationAssertion( "245.11832") AnnotationAssertion( "CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "loxoprofen anion") AnnotationAssertion( "CHEBI:76199") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loxoprofen(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clonixin) AnnotationAssertion( "A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks.") AnnotationAssertion( "0") AnnotationAssertion( "C13H11ClN2O2") AnnotationAssertion( "InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)") AnnotationAssertion( "CLOMYZFHNHFSIQ-UHFFFAOYSA-N") AnnotationAssertion( "262.69200") AnnotationAssertion( "262.05091") AnnotationAssertion( "Cc1c(Cl)cccc1Nc1ncccc1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17737-65-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:17737-65-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:705") AnnotationAssertion( "KEGG:D03555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1092517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10985545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1245606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1380935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15766721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15858845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21030957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2379799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2606329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2744398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2852616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6119218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6782234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6870163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7590098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7690001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7724891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9171201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:977253") AnnotationAssertion( "Patent:US2005163847") AnnotationAssertion( "Patent:US2008014272") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:483212") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3-chloro-2-methylphenyl)amino]nicotinic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2'-Methyl-3'-chloro)anilinonicotinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3-Chloro-2-methylanilino)nicotinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3-Chloro-o-toluidino)nicotinic acid") AnnotationAssertion(Annotation( "ChemIDplus") "CBA 93626") AnnotationAssertion(Annotation( "ChemIDplus") "Clonixic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Sch 10304") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "clonixin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonixine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonixino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "clonixinum") AnnotationAssertion( "CHEBI:76200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clonixin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (clonixin(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of clonixin, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C13H10ClN2O2") AnnotationAssertion( "InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1") AnnotationAssertion( "CLOMYZFHNHFSIQ-UHFFFAOYSA-M") AnnotationAssertion( "261.68400") AnnotationAssertion( "261.04363") AnnotationAssertion( "Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(3-chloro-2-methylphenyl)amino]nicotinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "clonixin anion") AnnotationAssertion( "CHEBI:76203") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "clonixin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xenobiotic metabolite) AnnotationAssertion( "Any metabolite produced by metabolism of a xenobiotic compound.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic metabolites") AnnotationAssertion( "CHEBI:76206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenobiotic metabolite") SubClassOf( ) # Class: (5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid) AnnotationAssertion( "A member of the class of pyrrolizines that is 2,3-dihydro-1H-pyrrolizine which is substituted at positions 1 and 5 by carboxy and benzoyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)") AnnotationAssertion( "OZWKMVRBQXNZKK-UHFFFAOYSA-N") AnnotationAssertion( "255.26860") AnnotationAssertion( "255.08954") AnnotationAssertion( "OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1") AnnotationAssertion( "LINCS:LSM-1526") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (aromatic ketone) AnnotationAssertion( "A ketone in which the carbonyl group is attached to an aromatic ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic ketones") AnnotationAssertion(Annotation( "ChEBI") "aryl ketone") AnnotationAssertion(Annotation( "ChEBI") "aryl ketones") AnnotationAssertion( "CHEBI:76224") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic ketone") SubClassOf( ) # Class: ((R)-ketorolac) AnnotationAssertion( "A 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1") AnnotationAssertion( "OZWKMVRBQXNZKK-LLVKDONJSA-N") AnnotationAssertion( "255.26860") AnnotationAssertion( "255.08954") AnnotationAssertion( "OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66635-93-6") AnnotationAssertion( "PDBeChem:KTR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10027870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10223774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10593468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17456651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19281996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23447046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9549656") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6064295") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-ketorolac") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-ketorolac") AnnotationAssertion( "CHEBI:76227") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-ketorolac") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-ketorolac) AnnotationAssertion( "A 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m0/s1") AnnotationAssertion( "OZWKMVRBQXNZKK-NSHDSACASA-N") AnnotationAssertion( "255.26860") AnnotationAssertion( "255.08954") AnnotationAssertion( "OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66635-92-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10027870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10223774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10593468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15584071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17456651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19281996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23447046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9549656") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6064296") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-ketorolac") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-ketorolac") AnnotationAssertion( "CHEBI:76228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-ketorolac") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketorolac(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C15H12NO3") AnnotationAssertion( "InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1") AnnotationAssertion( "OZWKMVRBQXNZKK-UHFFFAOYSA-M") AnnotationAssertion( "254.26070") AnnotationAssertion( "254.08227") AnnotationAssertion( "[O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76229") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketorolac(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (meclofenamic acid(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H10Cl2NO2") AnnotationAssertion( "InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1") AnnotationAssertion( "SBDNJUWAMKYJOX-UHFFFAOYSA-M") AnnotationAssertion( "295.14100") AnnotationAssertion( "294.00941") AnnotationAssertion( "Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2,6-dichloro-3-methylphenyl)amino]benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "meclofenamate") AnnotationAssertion( "CHEBI:76230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "meclofenamic acid(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ferrous ammonium sulfate (anhydrous)) AnnotationAssertion( "A compound of ammonium, iron and sulfate in which the ratio of ammonium to iron(2+) to sulfate ions is 2:1:2.") AnnotationAssertion( "0") AnnotationAssertion( "FeH8N2O8S2") AnnotationAssertion( "InChI=1S/Fe.2H3N.2H2O4S/c;;;2*1-5(2,3)4/h;2*1H3;2*(H2,1,2,3,4)/q+2;;;;/p-2") AnnotationAssertion( "IMBKASBLAKCLEM-UHFFFAOYSA-L") AnnotationAssertion( "284.04700") AnnotationAssertion( "283.90714") AnnotationAssertion( "[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10045-89-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22972036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29939160") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13163104") AnnotationAssertion( "Wikipedia:Ammonium_iron(II)_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ammonium iron(2+) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium ferrous sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium iron sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium iron sulfate (2:2:1)") AnnotationAssertion(Annotation( "ChemIDplus") "Ammonium iron(II) sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium ferrous sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Diammonium iron sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferrous ammonium sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferrous ammonium sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Ferrous diammonium disulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Mohr's salt") AnnotationAssertion( "CHEBI:76243") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ferrous ammonium sulfate (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nordihydroguaiaretic acid) AnnotationAssertion( "A tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C18H22O4") AnnotationAssertion( "InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3") AnnotationAssertion( "HCZKYJDFEPMADG-UHFFFAOYSA-N") AnnotationAssertion( "302.36490") AnnotationAssertion( "302.15181") AnnotationAssertion( "CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:500-38-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:500-38-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:500-38-9") AnnotationAssertion( "HMDB:HMDB0012270") AnnotationAssertion( "KEGG:C10719") AnnotationAssertion( "LINCS:LSM-6507") AnnotationAssertion( "MetaCyc:CPD-7661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12375879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14706572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15389564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15814253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16061348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18631321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20848390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21264886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21858850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22325100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22432798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23044922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23053656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23563831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23603407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25380600") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9803564") AnnotationAssertion( "Wikipedia:Nordihydroguaiaretic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol") AnnotationAssertion(Annotation( "ChemIDplus") "nordihydroguaiaretic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-bis(3,4-dihydroxyphenylmethyl)butane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4,4'-(2,3-dimethyltetramethylene)dipyrocatechol") AnnotationAssertion(Annotation( "ChemIDplus") "NDGA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "NSC 4291") AnnotationAssertion(Annotation( "ChemIDplus") "beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane") AnnotationAssertion(Annotation( "ChemIDplus") "nordihydroguaiaretic acid (unspecified)") AnnotationAssertion(Annotation( "ChemIDplus") "norhydroguaiaretic acid") AnnotationAssertion( "CHEBI:7625") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nordihydroguaiaretic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mofebutazone) AnnotationAssertion( "A pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain.") AnnotationAssertion( "0") AnnotationAssertion( "C13H16N2O2") AnnotationAssertion( "InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)") AnnotationAssertion( "REOJLIXKJWXUGB-UHFFFAOYSA-N") AnnotationAssertion( "232.27830") AnnotationAssertion( "232.12118") AnnotationAssertion( "CCCCC1C(=O)NN(C1=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2210-63-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2210-63-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1492846") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1547984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1865336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3092599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3092600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3440938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3481307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3727816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3805210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4050150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6495891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6519123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7250143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7250148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8024638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8200720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8406274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8871264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9034692") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:213056") AnnotationAssertion( "Wikipedia:Mofebutazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-butyl-1-phenylpyrazolidine-3,5-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Phenyl-4-butyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "2 Fdbp") AnnotationAssertion(Annotation( "ChemIDplus") "2-Phenyl-3,5-dihydroxy-4-butylpyrazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Butyl-1-phenyl-3,5-dioxopyrazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "4-Butyl-1-phenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Monazone") AnnotationAssertion(Annotation( "ChemIDplus") "Monophenylbutazone") AnnotationAssertion(Annotation( "ChemIDplus") "Mophebutazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mofebutazona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "mofebutazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mofebutazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "mofebutazonum") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nabumetone") AnnotationAssertion( "CHEBI:76252") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mofebutazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxyphenbutazone) AnnotationAssertion( "A metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20N2O3") AnnotationAssertion( "InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3") AnnotationAssertion( "HFHZKZSRXITVMK-UHFFFAOYSA-N") AnnotationAssertion( "324.37370") AnnotationAssertion( "324.14739") AnnotationAssertion( "CCCCC1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:129-20-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:129-20-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:129-20-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:129-20-4") AnnotationAssertion( "DrugBank:DB03585") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2036") AnnotationAssertion( "KEGG:C19494") AnnotationAssertion( "KEGG:D08324") AnnotationAssertion( "LINCS:LSM-5029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1222682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:141661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14345781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18963985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19161668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20299217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21428758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23012453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23983013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2862290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:380595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:501546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:546857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6617711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6860567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6894379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7001487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7309664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7368966") AnnotationAssertion(Annotation( "Europe PMC") "PMID:766157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:835859") AnnotationAssertion( "Patent:EP642336") AnnotationAssertion( "Patent:US2008014272") AnnotationAssertion( "Patent:WO2005107748") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:307474") AnnotationAssertion( "Wikipedia:Oxyphenbutazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-n-butylpyrazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-Dioxo-1-phenyl-2-(p-hydroxyphenyl)-4-N-butylpyrazolidene") AnnotationAssertion(Annotation( "DrugBank") "4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "DrugBank") "4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "DrugBank") "4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine") AnnotationAssertion(Annotation( "DrugBank") "4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "DrugBank") "Hydroxyphenylbutazon") AnnotationAssertion(Annotation( "ChemIDplus") "Oxi-fenibutol") AnnotationAssertion(Annotation( "ChemIDplus") "Oxifenylbutazon") AnnotationAssertion(Annotation( "ChemIDplus") "Oxiphenbutazonum") AnnotationAssertion(Annotation( "ChemIDplus") "Oxyphenylbutazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxifenbutazona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "oxyphenbutazone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxyphenbutazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxyphenbutazonum") AnnotationAssertion(Annotation( "ChemIDplus") "p-Hydroxyphenylbutazone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-Oxyphenylbutazone") AnnotationAssertion( "CHEBI:76258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxyphenbutazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proglumetacin) AnnotationAssertion( "A carboxylic ester obtained by formal condensation of the carboxy group of indometacin with the hydroxy group of 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate. Used (as its dimaleate salt) to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral administration, it is metabolised to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining.") AnnotationAssertion( "0") AnnotationAssertion( "C46H58ClN5O8") AnnotationAssertion( "InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)") AnnotationAssertion( "PTXGHCGBYMQQIG-UHFFFAOYSA-N") AnnotationAssertion( "844.43400") AnnotationAssertion( "843.39739") AnnotationAssertion( "CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57132-53-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:57132-53-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2280") AnnotationAssertion( "KEGG:D08427") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1626095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1778279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2491526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2653004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2974384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3663267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3860726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3887221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3905222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4074450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6222270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6222271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6343924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6381269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6602308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6602309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6602310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6728264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6728268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6856167") AnnotationAssertion( "Patent:US6599529") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:876871") AnnotationAssertion( "Wikipedia:Proglumetacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[4-(2-{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}ethyl)piperazin-1-yl]propyl N(2)-benzoyl-N,N-dipropyl-alpha-glutaminate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "proglumetacin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proglumetacina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "proglumetacine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proglumetacinum") AnnotationAssertion( "CHEBI:76263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proglumetacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N(2)-benzoyl-N,N-dipropyl-alpha-glutamine) AnnotationAssertion( "A dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-benzoylglutamic acid with dippropylamine.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O4") AnnotationAssertion( "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)") AnnotationAssertion( "DGMKFQYCZXERLX-UHFFFAOYSA-N") AnnotationAssertion( "334.41000") AnnotationAssertion( "334.18926") AnnotationAssertion( "CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6620-60-6") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4151696") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-benzamido-N,N-dipropylglutaramic acid") AnnotationAssertion( "CHEBI:76266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N(2)-benzoyl-N,N-dipropyl-alpha-glutamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-proglumide) AnnotationAssertion( "The (R)-enantiomer of the racemic drug proglumide.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O4") AnnotationAssertion( "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1") AnnotationAssertion( "DGMKFQYCZXERLX-OAHLLOKOSA-N") AnnotationAssertion( "334.41000") AnnotationAssertion( "334.18926") AnnotationAssertion( "CCCN(CCC)C(=O)[C@@H](CCC(O)=O)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6069312") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(2)-benzoyl-N,N-dipropyl-D-alpha-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-proglumide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-proglumide) AnnotationAssertion( "The (S)-enantiomer of the racemic drug proglumide.") AnnotationAssertion( "0") AnnotationAssertion( "C18H26N2O4") AnnotationAssertion( "InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m0/s1") AnnotationAssertion( "DGMKFQYCZXERLX-HNNXBMFYSA-N") AnnotationAssertion( "334.41000") AnnotationAssertion( "334.18926") AnnotationAssertion( "CCCN(CCC)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5762677") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(2)-benzoyl-N,N-dipropyl-L-alpha-glutamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76268") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-proglumide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (robenacoxib) AnnotationAssertion( "An aromatic amino acid that is 2-amino-5-ethylphenylacetic acid in which one of the amino hydrogens is replaced by a 2,3,5,6-tetrafluorophenyl group. A selective cyclooxygenase 2 inhibitor that is used in veterinary medicine for the relief of pain and inflammation in cats and dogs.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13F4NO2") AnnotationAssertion( "InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)") AnnotationAssertion( "ZEXGDYFACFXQPF-UHFFFAOYSA-N") AnnotationAssertion( "327.27350") AnnotationAssertion( "327.08824") AnnotationAssertion( "CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(O)=O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:220991-32-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19161451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19161452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20004922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20444036") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20594071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20840388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20922466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21281192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21281197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21480932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21492194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21736587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21767277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22227226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22430026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22673598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23106460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23434263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23438125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23452411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23638669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23726662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23738129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23782347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24004933") AnnotationAssertion( "Patent:US6291523") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13748212") AnnotationAssertion( "VSDB:3002") AnnotationAssertion( "Wikipedia:Robenacoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{5-ethyl-2-[(2,3,5,6-tetrafluorophenyl)amino]phenyl}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "robenacoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "robenacoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "robenacoxibum") AnnotationAssertion( "CHEBI:76269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "robenacoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (norethisterone) AnnotationAssertion( "A 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen.") AnnotationAssertion( "0") AnnotationAssertion( "C20H26O2") AnnotationAssertion( "InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1") AnnotationAssertion( "VIKNJXKGJWUCNN-XGXHKTLJSA-N") AnnotationAssertion( "298.41920") AnnotationAssertion( "298.19328") AnnotationAssertion( "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C") AnnotationAssertion( "CHEBI:44349") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1915671") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-22-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-22-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:68-22-4") AnnotationAssertion( "DrugBank:DB00717") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1962") AnnotationAssertion( "HMDB:HMDB0014855") AnnotationAssertion( "KEGG:C05028") AnnotationAssertion( "KEGG:D00182") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030097") AnnotationAssertion( "PDBeChem:NDR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:120838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24019188") AnnotationAssertion( "Patent:US2744122") AnnotationAssertion( "Patent:US2849462") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1915671") AnnotationAssertion( "Wikipedia:Norethisterone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17alpha)-17-hydroxy-19-norpregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-ethynyl-17beta-hydroxyestr-4-en-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(17alpha)-17-ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-ethynyl-17-hydroxy-4-estren-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-ethynyl-19-norandrost-4-en-17-beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-ethynyl-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17-alpha-ethynyl-4-estren-17-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-beta-hydroxy-19-norpregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17-hydroxy-19-nor-17alpha-pregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-ethinyl-19-nortestosterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-ethinylestra-4-en-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyl-17-hydroxy-4-estren-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyl-19-norandrost-4-en-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyl-19-nortestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-ethynyl-4-estren-17-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "19-Norethisterone") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17-alpha-ethynylandrosten-17-beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17-alpha-ethynyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17alpha-ethynylandrosten-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-17alpha-ethynyltestosterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "19-nor-17alpha-ethynyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "19-nor-ethindrone") AnnotationAssertion(Annotation( "ChemIDplus") "19-norethisterone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-estren-17alpha-ethynyl-17beta-ol-3-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Camila") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Conludag") AnnotationAssertion(Annotation( "KEGG_DRUG") "Micronor") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Micronovum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mini-pe") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mini-pill") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Norcolut") AnnotationAssertion(Annotation( "ChemIDplus") "Norethisteron") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Noriday") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Norluten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Norlutin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Primolut-N") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Utovlan") AnnotationAssertion(Annotation( "ChemIDplus") "norethindrone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "norethisterone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "norethisterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "norethisteronum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "noretisterona") AnnotationAssertion( "CHEBI:7627") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norethisterone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (suberate(2-)) AnnotationAssertion( "A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C8H12O4") AnnotationAssertion( "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2") AnnotationAssertion( "TYFQFVWCELRYAO-UHFFFAOYSA-L") AnnotationAssertion( "172.17850") AnnotationAssertion( "172.07466") AnnotationAssertion( "[O-]C(=O)CCCCCCC([O-])=O") AnnotationAssertion( "MetaCyc:CPD0-1264") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3905392") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "C8-DCA(2-)") AnnotationAssertion(Annotation( "UniProt") "octanedioate") AnnotationAssertion(Annotation( "ChEBI") "octanedioate(2-)") AnnotationAssertion(Annotation( "ChEBI") "suberate") AnnotationAssertion( "CHEBI:76282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suberate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (algestone) AnnotationAssertion( "A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30O4") AnnotationAssertion( "InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1") AnnotationAssertion( "CXDWHYOBSJTRJU-SRWWVFQWSA-N") AnnotationAssertion( "346.46050") AnnotationAssertion( "346.21441") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3165175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:595-77-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:595-77-7") AnnotationAssertion( "KEGG:C06391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3139577") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3165175") AnnotationAssertion( "Wikipedia:Algestone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "16alpha,17-dihydroxypregn-4-ene-3,20-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Algestone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "16alpha,17alpha-dihydroxyprogesterone") AnnotationAssertion(Annotation( "ChemIDplus") "Alphasone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "algestona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "algestone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "algestonum") AnnotationAssertion( "CHEBI:763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "algestone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (norgestrel) AnnotationAssertion( "0") AnnotationAssertion( "C21H28O2") AnnotationAssertion( "InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3") AnnotationAssertion( "WWYNJERNGUHSAO-UHFFFAOYSA-N") AnnotationAssertion( "312.44582") AnnotationAssertion( "312.20893") AnnotationAssertion( "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4149572") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6533-00-2") AnnotationAssertion( "DrugBank:DB00506") AnnotationAssertion( "KEGG:C08153") AnnotationAssertion( "KEGG:D00954") AnnotationAssertion( "Patent:BE623844") AnnotationAssertion( "Patent:US3959322") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Norgestrel") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "LD norgestrel") AnnotationAssertion(Annotation( "ChemIDplus") "Methylnorethindrone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "norgestrel") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "norgestrelum") AnnotationAssertion( "CHEBI:7630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "norgestrel") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (inositol phosphate oxoanion) AnnotationAssertion( "Any organophosphate oxoanion derived from an inositol phosphate.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inositol phosphate oxoanions") AnnotationAssertion( "CHEBI:76301") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inositol phosphate oxoanion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((+)-menthol) AnnotationAssertion( "A p-menthan-3-ol which has (1S,2R,5S)-stereochemistry. In contrast to (-)-menthol, the (+)-enantiomer occurs only rarely in nature.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O") AnnotationAssertion( "InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1") AnnotationAssertion( "NOOLISFMXDJSKH-AEJSXWLSSA-N") AnnotationAssertion( "156.26520") AnnotationAssertion( "156.15142") AnnotationAssertion( "CC(C)[C@H]1CC[C@H](C)C[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15356-60-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18640220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20932885") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1902292") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,5S)-2-isopropyl-5-methylcyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(1S,2R,5S)-menthol") AnnotationAssertion(Annotation( "ChEBI") "(+)-(1S,3S,4R)-menthol") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,2R,5S)-(+)-menthol") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,2R,5S)-menthol") AnnotationAssertion(Annotation( "ChEBI") "D-menthol") AnnotationAssertion(Annotation( "ChemIDplus") "d-menthol") AnnotationAssertion( "CHEBI:76306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(+)-menthol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (omega-hydroxy fatty acid anion) AnnotationAssertion( "A hydroxy fatty acid anion obtained by deprotonation of the carboxy group of any omega-hydroxy fatty acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O3R") AnnotationAssertion( "75.044") AnnotationAssertion( "75.00822") AnnotationAssertion( "OC*C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an omega-hydroxy fatty acid") AnnotationAssertion( "CHEBI:76307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-hydroxy fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-tert-butyl-4-hydroxyanisole) AnnotationAssertion( "An aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16O2") AnnotationAssertion( "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3") AnnotationAssertion( "IMOYOUMVYICGCA-UHFFFAOYSA-N") AnnotationAssertion( "180.24350") AnnotationAssertion( "180.11503") AnnotationAssertion( "COc1ccc(O)cc1C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:88-32-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:88-32-4") AnnotationAssertion( "HMDB:HMDB0031848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3201475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:458807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7059997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7285002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7388831") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2209222") AnnotationAssertion(Annotation( "ChemIDplus") "2-tert-butyl-4-hydroxyanisole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-tert-butyl-4-methoxyphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(1,1-dimethylethyl)-4-hydroxyanisole") AnnotationAssertion(Annotation( "ChEBI") "2-BHA") AnnotationAssertion(Annotation( "ChEBI") "2-tert-butyl-p-hydroxyanisole") AnnotationAssertion(Annotation( "ChEBI") "3-(1,1-dimethylethyl)-4-methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-2-tert-butylanisole") AnnotationAssertion(Annotation( "ChEBI") "4-methoxy-3-tert-butylphenol") AnnotationAssertion(Annotation( "ChEBI") "4-methoxy-5-tert-butylphenol") AnnotationAssertion(Annotation( "ChEBI") "m-tert-butyl-p-methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "p-methoxy-m-tert-butylphenol") AnnotationAssertion( "CHEBI:76357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-tert-butyl-4-hydroxyanisole") SubClassOf( ) SubClassOf( ) # Class: (3-tert-butyl-4-hydroxyanisole) AnnotationAssertion( "An aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16O2") AnnotationAssertion( "InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3") AnnotationAssertion( "MRBKEAMVRSLQPH-UHFFFAOYSA-N") AnnotationAssertion( "180.24350") AnnotationAssertion( "180.11503") AnnotationAssertion( "COc1ccc(O)c(c1)C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:121-00-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:121-00-6") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:921-00-6") AnnotationAssertion( "HMDB:HMDB0031848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3201475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4053035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6542057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7388831") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1867499") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-tert-butyl-4-methoxyphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1,1-dimethylethyl)-4-methoxyphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(1,1-dimethylethyl)-4-hydroxyanisole") AnnotationAssertion(Annotation( "ChemIDplus") "3-BHA") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-tert-butyl-p-hydroxyanisole") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-3-tert-butylanisole") AnnotationAssertion(Annotation( "ChemIDplus") "4-methoxy-2-tert-butylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-methoxy-6-tert-butylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "o-tert-butyl-p-methoxyphenol") AnnotationAssertion(Annotation( "ChEBI") "p-methoxy-o-tert-butylphenol") AnnotationAssertion( "CHEBI:76358") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-tert-butyl-4-hydroxyanisole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butylated hydroxyanisole) AnnotationAssertion( "A mixture of 2-tert-butyl-4-hydroxyanisole and 3-tert-butyl-4-hydroxyanisole. Is is used as an antioxidant and preservative in food, cosmetics, pharmaceuticals, rubber and petroleum products.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:25013-16-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25013-16-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:25013-16-5") AnnotationAssertion( "HMDB:HMDB0031848") AnnotationAssertion( "KEGG:C15469") AnnotationAssertion( "KEGG:D03201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10942321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14981915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15318380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20298900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21089817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21850118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23413972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24148414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3473000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3542761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3757972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:458807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6515131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:719633") AnnotationAssertion( "Patent:US2459540") AnnotationAssertion( "Patent:US2470902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11387160") AnnotationAssertion( "Wikipedia:Butylated_hydroxyanisole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2(3)-tert-butyl-4-hydroxyanisole") AnnotationAssertion(Annotation( "ChemIDplus") "BHA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "BHA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butylhydroxyanisole") AnnotationAssertion(Annotation( "ChEBI") "E320") AnnotationAssertion(Annotation( "ChemIDplus") "butyl hydroxyanisole") AnnotationAssertion(Annotation( "ChemIDplus") "butylhydroxyanisole") AnnotationAssertion(Annotation( "ChemIDplus") "tert-butyl-4-hydroxyanisole") AnnotationAssertion(Annotation( "ChemIDplus") "tert-butyl-4-methoxyphenol") AnnotationAssertion( "CHEBI:76359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butylated hydroxyanisole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.3.1.48 (histone acetyltransferase) inhibitor) AnnotationAssertion( "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the function of histone acetyltransferase (EC 2.3.1.48).") AnnotationAssertion( "Wikipedia:Histone_acetyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.48 (histone acetyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.48 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.48 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HAT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HAT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:histone acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:histone acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone acetokinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone acetokinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone acetylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone acetylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone acetyltransferase (EC 2.3.1.48) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone acetyltransferase (EC 2.3.1.48) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histone transacetylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histone transacetylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleosome-histone acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleosome-histone acetyltransferase inhibitors") AnnotationAssertion( "CHEBI:76395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.1.48 (histone acetyltransferase) inhibitor") SubClassOf( ) # Class: (nortriptyline) AnnotationAssertion( "An organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It is an active metabolite of amitriptyline.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21N") AnnotationAssertion( "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3") AnnotationAssertion( "PHVGLTMQBUFIQQ-UHFFFAOYSA-N") AnnotationAssertion( "263.37678") AnnotationAssertion( "263.16740") AnnotationAssertion( "CNCCC=C1c2ccccc2CCc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2216786") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-69-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72-69-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72-69-5") AnnotationAssertion( "DrugBank:DB00540") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1971") AnnotationAssertion( "HMDB:HMDB0014680") AnnotationAssertion( "KEGG:C07274") AnnotationAssertion( "KEGG:D08288") AnnotationAssertion( "LINCS:LSM-4039") AnnotationAssertion( "PDBeChem:21B") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10379421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14561440") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17071817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23280809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24037379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24368464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25224004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25480462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25569864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25592638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25683584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25707462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25749306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26086857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26453560") AnnotationAssertion( "Patent:NL6408512") AnnotationAssertion( "Patent:US3442949") AnnotationAssertion( "Patent:US3922305") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2216786") AnnotationAssertion( "Wikipedia:Nortriptyline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Nortriptyline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine") AnnotationAssertion(Annotation( "ChemIDplus") "Ateben") AnnotationAssertion(Annotation( "ChemIDplus") "Avantyl") AnnotationAssertion(Annotation( "ChemIDplus") "Aventyl") AnnotationAssertion(Annotation( "ChemIDplus") "Noritren") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Psychostyl") AnnotationAssertion(Annotation( "ChemIDplus") "Sensaval") AnnotationAssertion(Annotation( "ChemIDplus") "demethylamitriptyline") AnnotationAssertion(Annotation( "ChemIDplus") "desmethylamitriptyline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nortriptylina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nortriptyline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nortriptylinum") AnnotationAssertion( "CHEBI:7640") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nortriptyline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (greenhouse gas) AnnotationAssertion( "A gas in an atmosphere that absorbs and emits radiation within the thermal infrared range, so contributing to the 'greenhouse effect'.") AnnotationAssertion( "Wikipedia:Greenhouse_gas") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "greenhouse gases") AnnotationAssertion( "CHEBI:76413") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "greenhouse gas") SubClassOf( ) # Class: (propellant) AnnotationAssertion( "A compressed gas or liquid with a boiling point lower than room temperature which to used to propel and dispense liquids such as deodorants, insecticides, paints, etc. from aerosol cans.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22519407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24001847") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "propellants") AnnotationAssertion( "CHEBI:76414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propellant") SubClassOf( ) # Class: (quercetin O-glycoside) AnnotationAssertion( "Any glycosyloxyflavone that is an O-glycosylated derivative of quercetin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quercetin O-glycosides") AnnotationAssertion( "CHEBI:76424") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quercetin O-glycoside") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (marine metabolite) AnnotationAssertion( "Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.") AnnotationAssertion( "CHEBI:77078") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "marine metabolites") AnnotationAssertion( "CHEBI:76507") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "marine metabolite") SubClassOf( ) # Class: (N-nitrosoureas) AnnotationAssertion( "A nitroso compound that is any urea in which one of the nitrogens is substituted by a nitroso group") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76551") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-nitrosoureas") SubClassOf( ) SubClassOf( ) # Class: (polyunsaturated fatty acid anion) AnnotationAssertion( "Any unsaturated fatty acid anion containing more than one C-C unsaturated bond. Major species at pH 7.3.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "PUFA") AnnotationAssertion(Annotation( "ChEBI") "polyunsaturated fatty acid anions") AnnotationAssertion( "CHEBI:76567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyunsaturated fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monoradylglycerol) AnnotationAssertion( "Any lipid that is glycerol bearing a single acyl, alkyl or alk-1-enyl substituent at an unspecified position.") AnnotationAssertion(Annotation( "SUBMITTER") "LIPID_MAPS_class:LMGL0101") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monoorganylglycerol") AnnotationAssertion(Annotation( "ChEBI") "monosubstituted glycerol") AnnotationAssertion( "CHEBI:76575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monoradylglycerol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triradylglycerol) AnnotationAssertion( "A glycerol compound having one of three possible substituent groups - either acyl, alkyl, or alk-1-enyl - at each of the three possible positions sn-1, sn-2 or sn-3. has functional parent glycerol (CHEBI:17754), children: triglyceride (CHEBI:17855). Parent: is_a glycerolipid (CHEBI:35741)") AnnotationAssertion(Annotation( "SUBMITTER") "LIPID_MAPS_class:LMGL0301") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triradylglycerols") AnnotationAssertion( "CHEBI:76579") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triradylglycerol") SubClassOf( ) # Class: (nephroprotective agent) AnnotationAssertion( "Any protective agent that is able to prevent damage to the kidney.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nephroprotective agents") AnnotationAssertion( "CHEBI:76595") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nephroprotective agent") SubClassOf( ) # Class: (nystatin) AnnotationAssertion( "A heterogeneous mixture of polyene compounds produced by cultures of Streptomyces noursei. It mainly consists of three biologically active components designated nystatin A1, nystatin A2, and nystatin A3. It is used to treat oral and dermal fungal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C47H75NO17") AnnotationAssertion( "926.107") AnnotationAssertion( "925.50350") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1400-61-9") AnnotationAssertion( "DrugBank:DB00646") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1977") AnnotationAssertion( "KEGG:C06572") AnnotationAssertion( "KEGG:D00202") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK06000001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10427694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12987085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16374455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16740372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18551578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33141477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33279513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33387388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33389775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34033502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34160701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34657217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34714482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34738720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34946737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35178173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35195155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35299602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35549875") AnnotationAssertion( "Wikipedia:Nystatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Barstatin 100") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Biofanal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Candex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diastatin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fungicidin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Herniocid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Korostatin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mycostatin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nystex") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nystop") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nystatin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nystatina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nystatine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "nystatinum") AnnotationAssertion( "CHEBI:7660") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nystatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (macitentan) AnnotationAssertion( "A member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl and propyl groups. An orphan drug used for the treatment of pulmonary arterial hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20Br2N6O4S") AnnotationAssertion( "InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)") AnnotationAssertion( "JGCMEBMXRHSZKX-UHFFFAOYSA-N") AnnotationAssertion( "588.27300") AnnotationAssertion( "585.96335") AnnotationAssertion( "CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:441798-33-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:441798-33-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4809") AnnotationAssertion( "KEGG:D10135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21403842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22189899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22311911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22348175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22458347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22525377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22862294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23068290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23077657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23192269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23204120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23353592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23568224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23682110") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23817130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23830395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23984728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23997048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122797") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24249746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24261583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24297706") AnnotationAssertion( "Patent:US2008233188") AnnotationAssertion( "Patent:WO2007119214") AnnotationAssertion( "Patent:WO2008026156") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11340634") AnnotationAssertion( "Wikipedia:Macitentan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]-N'-propylsulfuric diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ACT 064992") AnnotationAssertion(Annotation( "ChemIDplus") "ACT-064992") AnnotationAssertion(Annotation( "ChemIDplus") "ACT064992") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "OPSUMIT") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "macitentan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "macitentan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "macitentanum") AnnotationAssertion( "CHEBI:76607") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "macitentan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ACT-132577) AnnotationAssertion( "A member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C16H14Br2N6O4S") AnnotationAssertion( "InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)") AnnotationAssertion( "DKULOVKANLVDEA-UHFFFAOYSA-N") AnnotationAssertion( "546.19300") AnnotationAssertion( "543.91640") AnnotationAssertion( "NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18780830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19765655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21541781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22189899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23568224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23817130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23900878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122797") AnnotationAssertion( "Patent:US2008233188") AnnotationAssertion( "Patent:WO2007119214") AnnotationAssertion( "Patent:WO2008026156") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11340634") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl]sulfuric diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76609") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ACT-132577") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ibrutinib) AnnotationAssertion( "A member of the class of acrylamides that is (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine in which the piperidine nitrogen is replaced by an acryloyl group. A selective and covalent inhibitor of the enzyme Bruton's tyrosine kinase, it is used for treatment of B-cell malignancies.") AnnotationAssertion( "0") AnnotationAssertion( "C25H24N6O2") AnnotationAssertion( "InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1") AnnotationAssertion( "XYFPWWZEPKGCCK-GOSISDBHSA-N") AnnotationAssertion( "440.49710") AnnotationAssertion( "440.19607") AnnotationAssertion( "Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:936563-96-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:936563-96-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4810") AnnotationAssertion( "KEGG:D10223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22180443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22975686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23045577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23296407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23360303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23425038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23619564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23656200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23672610") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23717217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23782158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23886836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23915749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23940282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23958373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23962569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24083545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24111579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24156429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24270740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24307721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24311722") AnnotationAssertion( "Patent:US2008076921") AnnotationAssertion( "Patent:US2012053189") AnnotationAssertion( "Patent:US20130178483") AnnotationAssertion( "Patent:US2013079327") AnnotationAssertion( "Patent:US2013178483") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13102252") AnnotationAssertion( "Wikipedia:Ibrutinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one") AnnotationAssertion(Annotation( "UniProt") "ibrutinib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "IMBRUVICA") AnnotationAssertion(Annotation( "ChemIDplus") "PCI 32765") AnnotationAssertion(Annotation( "ChemIDplus") "PCI-32765") AnnotationAssertion(Annotation( "ChemIDplus") "PCI32765") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ibrutinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ibrutinibum") AnnotationAssertion( "CHEBI:76612") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ibrutinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor) AnnotationAssertion( "An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).") AnnotationAssertion( "CHEBI:66921") AnnotationAssertion( "Wikipedia:Janus_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ABL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ABL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ABL1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ABL1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ABL2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ABL2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ABLL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ABLL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ACK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ACK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ACK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ACK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AGMX1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AGMX1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ARG inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ARG inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:[protein]-L-tyrosine O-phosphotransferase (non-specific) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:[protein]-L-tyrosine O-phosphotransferase (non-specific) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BLK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BLK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BMX inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BMX inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BRK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BRK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BTK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BTKL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BTKL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bmk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bmk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bruton's tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bruton's tyrosine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bsk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bsk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CAKb inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CAKb inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CHK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CHK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CSK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CSK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CTK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CYL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdgip inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdgip inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EMT inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EMT inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ETK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ETK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FAK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FAK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FAK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FAK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FER inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FER inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FES inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FES inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FGR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FGR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FPS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FPS inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FRK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FRK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FYN inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FYN inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Fadk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Fadk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Fert1/2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Fert1/2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HCK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HCK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HCTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HCTK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HYL inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HYL inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IMD1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IMD1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ITK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ITK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IYK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IYK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JAK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JAK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JAK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JAK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JAK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JAK3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JTK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JTK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JTK9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JTK9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase 3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Janus kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-JAK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-JAK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LCK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LCK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LSK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LSK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LYN inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LYN inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MATK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MATK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ntk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ntk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PKB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PKB inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PSCTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PSCTK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PSCTK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PSCTK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PSCTK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PSCTK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PSCTK4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PSCTK4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PSCTK5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PSCTK5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTK2B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK2B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PTK6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PTK6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PYK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PYK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RAFTK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RAFTK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RAK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RAK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Rlk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Rlk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SLK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SLK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SRC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SRC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SRC2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SRC2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SRK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SRK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SRM inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SRM inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SRMS inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SRMS inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STD inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STD inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SYK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SYK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SYN inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SYN inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Sik inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Sik inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TEC inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TEC inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TNK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TNK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TXK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TXK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TYK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TYK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TYK3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tck inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tck inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Tsk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Tsk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "YES1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "YES1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "YK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "YK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ZAP70 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ZAP70 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytoplasmic protein tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytoplasmic protein tyrosine kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "focal adhesion kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "focal adhesion kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-specific protein-tyrosine kinase (EC 2.7.10.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-specific protein-tyrosine kinase (EC 2.7.10.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p60c-src protein tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p60c-src protein tyrosine kinase inhibitors") AnnotationAssertion( "CHEBI:76617") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (omega-methyl fatty acid anion) AnnotationAssertion( "A fatty acid anion obtained by deprotonation of the carboxy group of any omega-methyl fatty acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H3O2R") AnnotationAssertion( "59.044") AnnotationAssertion( "59.01330") AnnotationAssertion( "C[*]C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an omega-methyl fatty acid") AnnotationAssertion( "CHEBI:76619") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omega-methyl fatty acid anion") SubClassOf( ) # Class: (EC 2.1.* (C1-transferase) inhibitor) AnnotationAssertion( "A transferase inhibitor inhibiting the action of transferase of a one-carbon-containing group (EC 2.1.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C1-transferase (EC 2.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C1-transferase (EC 2.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C1-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C1-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.* (C1-transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "one-carbon-containing group transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "one-carbon-containing group transferase inhibitors") AnnotationAssertion( "CHEBI:76655") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.* (C1-transferase) inhibitor") SubClassOf( ) # Class: (EC 2.3.* (acyltransferase) inhibitor) AnnotationAssertion( "A transferase inhibitor that interferes with the action of an acyltransferase (EC 2.3.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.* (acyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase inhibitors") AnnotationAssertion( "CHEBI:76661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.* (acyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.4.* (glycosyltransferase) inhibitor) AnnotationAssertion( "A transferase inhibitor inhibiting the action of a glycosyltransferase (EC 2.4.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.* (glycosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosyltransferase (EC 2.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosyltransferase (EC 2.4.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosyltransferase inhibitors") AnnotationAssertion( "CHEBI:76662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.* (glycosyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor) AnnotationAssertion( "A transferase inhibitor that inhibits the transfer of an alkyl (other than methyl) or aryl group (EC 2.5.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alkyl/aryl (non-methyl) transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alkyl/aryl (non-methyl) transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-methyl alkyl/aryl transferase (EC 2.5.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-methyl alkyl/aryl transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-methyl alkyl/aryl transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-methyl-alkyl or aryl transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-methyl-alkyl or aryl transferase inhibitors") AnnotationAssertion( "CHEBI:76663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor") SubClassOf( ) # Class: (EC 2.6.* (nitrogenous group transferase) inhibitor) AnnotationAssertion( "A transferase inhibitor that inhibits a nitrogenous group transferase (EC 2.6.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitrogenous group transferase (EC 2.6.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitrogenous group transferase (EC 2.6.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitrogenous group transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitrogenous group transferase inhibitors") AnnotationAssertion( "CHEBI:76665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.6.* (nitrogenous group transferase) inhibitor") SubClassOf( ) # Class: (EC 2.7.* (P-containing group transferase) inhibitor) AnnotationAssertion( "A transferase inhibitor that inhibits the action of a phosphorus-containing group transferase (EC 2.7.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.* (P-containing group transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.* (phosphorus-containing group transferase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.* (phosphorus-containing group transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphorus-containing group transferase (EC 2.7.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphorus-containing group transferase (EC 2.7.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphorus-containing group transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphorus-containing group transferase inhibitors") AnnotationAssertion( "CHEBI:76668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.* (P-containing group transferase) inhibitor") SubClassOf( ) # Class: (EC 5.3.* (intramolecular oxidoreductase) inhibitor) AnnotationAssertion( "An isomerase inhibitor that interferes with the action of an intramolecular oxidoreductase (EC 5.3.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.* (intramolecular oxidoreductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidoreductase (EC 5.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidoreductase (EC 5.3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:76694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.3.* (intramolecular oxidoreductase) inhibitor") SubClassOf( ) # Class: (EC 5.99.* (other isomerases) inhibitor) AnnotationAssertion( "An isomerase inhibitor that interferes with the action of any member of the group of 'other isomerases' (EC 5.99.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* (miscellaneous isomerases) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* (miscellaneous isomerases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* (other isomerase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* (other isomerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* (other isomerases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.* inhibitors") AnnotationAssertion( "CHEBI:76697") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.99.* (other isomerases) inhibitor") SubClassOf( ) # Class: (EC 6.1.* (C-O bond-forming ligase) inhibitor) AnnotationAssertion( "A ligase inhibitor that interferes with the action of a C-O bond-forming ligase (EC 6.1.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-O bond-forming ligase (EC 6.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-O bond-forming ligase (EC 6.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-O bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-O bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.* (C-O bond-forming ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.* inhibitors") AnnotationAssertion( "CHEBI:76706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.1.* (C-O bond-forming ligase) inhibitor") SubClassOf( ) # Class: (EC 6.2.* (C-S bond-forming ligase) inhibitor) AnnotationAssertion( "A ligase inhibitor that interferes with the action of a C-S bond-forming ligase (EC 6.2.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-S bond-forming ligase (EC 6.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-S bond-forming ligase (EC 6.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-S bond-forming ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-S bond-forming ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.* (C-S bond-forming ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.* inhibitors") AnnotationAssertion( "CHEBI:76707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.2.* (C-S bond-forming ligase) inhibitor") SubClassOf( ) # Class: (EC 4.* (lyase) inhibitor) AnnotationAssertion( "An enzyme inhibitor which interferes with the action of a lyase (EC 4.*.*.*). Lyases are enzymes cleaving C-C, C-O, C-N and other bonds by other means than by hydrolysis or oxidation.") AnnotationAssertion( "Wikipedia:Lyase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.* (lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.*.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.*.*.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lyase (EC 4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lyase (EC 4.*) inhibitorS") AnnotationAssertion(Annotation( "ChEBI") "lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lyase inhibitors") AnnotationAssertion( "CHEBI:76710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.* (lyase) inhibitor") SubClassOf( ) # Class: (EC 4.1.* (C-C lyase) inhibitor) AnnotationAssertion( "A lyase inhibitor which inhibits the action of a C-C lyase (EC 4.1.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-C lyase (EC 4.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-C lyase (EC 4.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-C lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-C lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.* (C-C lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.* inhibitors") AnnotationAssertion( "CHEBI:76711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.1.* (C-C lyase) inhibitor") SubClassOf( ) # Class: (EC 4.2.* (C-O lyase) inhibitor) AnnotationAssertion( "A lyase inhibitor which inhibits the action of a C-O lyase (EC 4.2.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-O lyase (EC 4.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-O lyase (EC 4.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-O lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-O lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.* (C-O lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.* inhibitors") AnnotationAssertion( "CHEBI:76712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.2.* (C-O lyase) inhibitor") SubClassOf( ) # Class: (EC 4.3.* (C-N lyase) inhibitor) AnnotationAssertion( "A lyase inhibitor which inhibits the action of a C-N lyase (EC 4.3.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C-N lyase (EC 4.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-N lyase (EC 4.3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-N lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-N lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.* (C-N lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.* inhibitors") AnnotationAssertion( "CHEBI:76713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.* (C-N lyase) inhibitor") SubClassOf( ) # Class: (EC 4.6.* (P-O lyase) inhibitor) AnnotationAssertion( "A lyase inhibitor which inhibits the action of a P-O lyase (EC 4.6.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.* (P-O lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "P-O lyase (EC 4.6.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "P-O lyase (EC 4.6.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "P-O lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "P-O lyase inhibitors") AnnotationAssertion( "CHEBI:76716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.6.* (P-O lyase) inhibitor") SubClassOf( ) # Class: (EC 1.* (oxidoreductase) inhibitor) AnnotationAssertion( "An enzyme inhibitor which interferes with the action of an oxidoreductase (EC 1.*.*.*).") AnnotationAssertion( "Wikipedia:Oxidoreductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.* (oxidoreductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase (EC 1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase (EC 1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:76725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.* (oxidoreductase) inhibitor") SubClassOf( ) # Class: (EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-OH group of donors (EC 1.1.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-OH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-OH group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-OH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-OH group of donors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group (EC 1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group (EC 1.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group inhibitors") AnnotationAssertion( "CHEBI:76726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitor") SubClassOf( ) # Class: (EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the aldehyde or oxo group of donors (EC 1.2.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.* (oxidoreductase acting on donor aldehyde or oxo group) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.* (oxidoreductase acting on donor aldehyde or oxo group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on aldehyde or oxo group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on aldehyde or oxo group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on aldehyde/oxo group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on aldehyde/oxo group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on aldehyde or oxo group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on aldehyde or oxo group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on aldehyde/oxo group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on aldehyde/oxo group of donors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde or oxo group (EC 1.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde or oxo group (EC 1.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde or oxo group inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde or oxo group inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group (EC 1.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group (EC 1.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group inhibitors") AnnotationAssertion( "CHEBI:76727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor") SubClassOf( ) # Class: (EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-CH group of donors (EC 1.3.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-CH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-CH group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-CH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-CH group of donors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group (EC 1.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group (EC 1.3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group inhibitors") AnnotationAssertion( "CHEBI:76729") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor") SubClassOf( ) # Class: (EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-NH2 group of donors (EC 1.4.*.*).") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-NH2 group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-NH2 group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-NH2 group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-NH2 group of donors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-NH2 group of donor inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-NH2 group of donor inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-NH2 group of donors (EC 1.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-NH2 group of donors (EC 1.4.*) inhibitors") AnnotationAssertion( "CHEBI:76730") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor") SubClassOf( ) # Class: (EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on the CH-NH group of donors (EC 1.5.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-NH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-NH group of donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-NH group of donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-NH group of donors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH group (EC 1.5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH group (EC 1.5.*) inhibitors") AnnotationAssertion( "CHEBI:76731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitor") SubClassOf( ) # Class: (EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on NADH or NADPH (EC 1.6.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on NADH or NADPH") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on NADH or NADPH (EC 1.6.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on NADH or NADPH") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on NADH or NADPH (EC 1.6.*)") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH (EC 1.6.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH (EC 1.6.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH inhibitors") AnnotationAssertion( "CHEBI:76733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor") SubClassOf( ) # Class: (EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase of class EC 1.8.*.* (acting on a sulfur group of donors).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on a sulfur group of donors (EC 1.8.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on a sulfur group of donors (EC 1.8.*) inhibitors") AnnotationAssertion( "CHEBI:76735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitor") SubClassOf( ) # Class: (EC 1.9.* (oxidoreductase acting on donor heme group) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on a heme group of donors (EC 1.9.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.* (oxidoreductase acting on a heme group of donors) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.* (oxidoreductase acting on a heme group of donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.* (oxidoreductase acting on donor heme group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on a heme group of donors (EC 1.9.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on a heme group of donors (EC 1.9.*) inhibitors") AnnotationAssertion( "CHEBI:76736") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.9.* (oxidoreductase acting on donor heme group) inhibitor") SubClassOf( ) # Class: (EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on diphenols and related substances as donors (EC 1.10.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.* (oxidoreductases acting on diphenols and related substances as donors) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.* (oxidoreductases acting on diphenols and related substances as donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of an oxidoreductase acting on diphenols and related substances as donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of an oxidoreductase acting on diphenols and related substances as donor (EC 1.10.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of an oxidoreductase acting on diphenols and related substances as donors") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of an oxidoreductase acting on diphenols and related substances as donor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of an oxidoreductase acting on diphenols and related substances as donor (EC 1.10.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of an oxidoreductase acting on diphenols and related substances as donors") AnnotationAssertion( "CHEBI:76737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor") SubClassOf( ) # Class: (EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on peroxide as donors (EC 1.11.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.* (oxidoreductases acting on peroxide as donors) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.* (oxidoreductases acting on peroxide as donors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.11.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on peroxide as donors (EC 1.11.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on peroxide as donors (EC 1.11.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductases acting on peroxide as donors (EC 1.11.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductases acting on peroxide as donors (EC 1.11.*) inhibitors") AnnotationAssertion( "CHEBI:76738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.11.* (oxidoreductase acting on peroxide as donors) inhibitor") SubClassOf( ) # Class: (EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases), EC 1.13.*.*.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) (EC 1.13.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) (EC 1.13.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases) inhibitors") AnnotationAssertion( "CHEBI:76740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitor") SubClassOf( ) # Class: (EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on hydrogen as donors (EC 1.14.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductases acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductases acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*)") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen inhibitors") AnnotationAssertion( "CHEBI:76741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor") SubClassOf( ) # Class: (EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on CH or CH2 (EC 1.17.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 (EC 1.17.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 (EC 1.17.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 inhibitors") AnnotationAssertion( "CHEBI:76744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor") SubClassOf( ) # Class: (EC 1.21.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond) inhibitor) AnnotationAssertion( "An oxidoreductase inhibitor which interferes with the action of an oxidoreductase acting on X-H and Y-H to form an X-Y bond (EC 1.21.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond (EC 1.21.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond (EC 1.21.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond inhibitors") AnnotationAssertion( "CHEBI:76748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.21.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond) inhibitor") SubClassOf( ) # Class: (bopindolol) AnnotationAssertion( "A racemate comprising of equal amounts of (R)-bopindolol and (S)-bopindolol. It is a non-selective antagonist of beta1- and beta2-adrenoceptors and a prodrug in which the ester group is hydrolysed to form the corresponding hydroxy derivative.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62658-63-3") AnnotationAssertion(Annotation( "DrugBank") "CAS:62658-63-3") AnnotationAssertion( "Chemspider:40146") AnnotationAssertion( "DrugBank:DB08807") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:389") AnnotationAssertion( "HMDB:HMDB0015696") AnnotationAssertion( "KEGG:D07537") AnnotationAssertion( "LINCS:LSM-45796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10474078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11314603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11906483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12008130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14656606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1681490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22477063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2439815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2568836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32888198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6127218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7474556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7902696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8097742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8535397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9730775") AnnotationAssertion( "Wikipedia:Bopindolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-1-[(1,1-Dimethylethyl)amino]-3-[(2-methyl-1H-indol-4-yl)oxy]-2-propanol benzoate") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-bopindolol") AnnotationAssertion(Annotation( "ChEBI") "(RS)-bopindolol") AnnotationAssertion(Annotation( "ChemIDplus") "LT 31-200") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sandonorm") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bopindolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bopindololum") AnnotationAssertion(Annotation( "ChEBI") "rac-bopindolol") AnnotationAssertion(Annotation( "ChEBI") "racemic bopindolol") AnnotationAssertion( "CHEBI:76749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bopindolol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.* (hydrolase) inhibitor) AnnotationAssertion( "Any enzyme inhibitor that interferes with the action of a hydrolase (EC 3.*.*.*).") AnnotationAssertion( "Wikipedia:Hydrolase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.* (hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.*.*.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.*.*.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydrolase (EC 3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydrolase (EC 3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydrolase inhibitors") AnnotationAssertion( "CHEBI:76759") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.* (hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.1.* (ester hydrolase) inhibitor) AnnotationAssertion( "A hydrolase inhibitor that interferes with the action of any ester hydrolase (EC 3.1.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.* (ester hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ester hydrolase (EC 3.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ester hydrolase (EC 3.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ester hydrolase inhibitors") AnnotationAssertion( "CHEBI:76760") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.* (ester hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.2.* (glycosylase) inhibitor) AnnotationAssertion( "A hydrolase inhibitor that interferes with the action of any glycosylase (EC 3.2.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.* (glycosylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosylase (EC 3.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosylase (EC 3.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycosylase inhibitors") AnnotationAssertion( "CHEBI:76761") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.2.* (glycosylase) inhibitor") SubClassOf( ) # Class: (EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor) AnnotationAssertion( "Any hydrolase inhibitor that interferes with the action of a hydrolase acting on C-N bonds, other than peptide bonds (EC 3.5.*.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* (hydrolase acting on non-peptide C-N bond) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* (hydrolase acting on non-peptide C-N bond) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* (hydrolases acting on C-N bonds, other than peptide bonds) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* (hydrolases acting on C-N bonds, other than peptide bonds) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.* inhibitors") AnnotationAssertion( "CHEBI:76764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor") SubClassOf( ) # Class: (EC 3.1.1.* (carboxylic ester hydrolase) inhibitor) AnnotationAssertion( "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of a carboxylic ester hydrolase (EC 3.1.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.* (carboxylic ester hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylic ester hydrolase (EC 3.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylic ester hydrolase (EC 3.1.1.*) inhibitors") AnnotationAssertion( "CHEBI:76773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.* (carboxylic ester hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor) AnnotationAssertion( "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of any phosphoric monoester hydrolase (EC 3.1.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.* (phosphoric monoester hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of phosphoric monoester hydrolase") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of phosphoric monoester hydrolase (EC 3.1.3.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of phosphoric monoester hydrolase") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of phosphoric monoester hydrolase (EC 3.1.3.*)") AnnotationAssertion(Annotation( "ChEBI") "phosphoric monoester hydrolase (EC 3.1.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoric monoester hydrolase (EC 3.1.3.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoric monoester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoric monoester hydrolase inhibitors") AnnotationAssertion( "CHEBI:76775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.4.21.26 (prolyl oligopeptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of prolyl oligopeptidase (EC 3.4.21.26).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.26 (prolyl oligopeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.26 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.21.26 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endoprolylpeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endoprolylpeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "post-proline cleaving enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "post-proline cleaving enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "post-proline endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "post-proline endopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "proline endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "proline endopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "proline-specific endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "proline-specific endopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prolyl endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prolyl endopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prolyl oligopeptidase (EC 3.4.21.26) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prolyl oligopeptidase (EC 3.4.21.26) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prolyl oligopeptidase inhibitor") AnnotationAssertion( "CHEBI:76779") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.21.26 (prolyl oligopeptidase) inhibitor") SubClassOf( ) # Class: (EC 3.4.15.* (peptidyl-dipeptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of a peptidyl dipeptidase (EC 3.4.15.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.* (peptidyl-dipeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.15.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of peptidyl-dipeptidases") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of peptidyl-dipeptidases (EC 3.4.15.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of peptidyl-dipeptidases") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of peptidyl-dipeptidases (EC 3.4.15.*)") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase (EC 3.4.15.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase (EC 3.4.15.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "peptidyl-dipeptidase inhibitors") AnnotationAssertion( "CHEBI:76782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.15.* (peptidyl-dipeptidase) inhibitor") SubClassOf( ) # Class: (EC 3.1.26.* (endoribonucleases producing 5'-phosphomonoesters) inhibitor) AnnotationAssertion( "An EC 3.1.* (ester hydrolase) inhibitor that interferes with the action of any endoribonuclease producing 5'-phosphomonoesters (EC 3.1.26.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.* (endoribonucleases producing 5'-phosphomonoesters) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.26.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endoribonuclease producing 5'-phosphomonoesters (EC 3.1.26.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endoribonuclease producing 5'-phosphomonoesters (EC 3.1.26.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endoribonuclease producing 5'-phosphomonoesters inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endoribonuclease producing 5'-phosphomonoesters inhibitors") AnnotationAssertion( "CHEBI:76785") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.26.* (endoribonucleases producing 5'-phosphomonoesters) inhibitor") SubClassOf( ) # Class: (EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor) AnnotationAssertion( "An EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the activity of any dipeptidyl- and tripeptidyl-peptidase (EC 3.4.14.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.*(dipeptidyl-peptidases and tripeptidyl-peptidases) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.14.*(dipeptidyl-peptidases and tripeptidyl-peptidases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidase (EC 3.4.14.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidase (EC 3.4.14.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidases (EC 3.4.14.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidases (EC 3.4.14.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidases inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl- and tripeptidyl-peptidases inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidases and tripeptidyl-peptidases (EC 3.4.14.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl-peptidases and tripeptidyl-peptidases (EC 3.4.14.*) inhibitors") AnnotationAssertion( "CHEBI:76788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.14.* (dipeptidyl- and tripeptidyl-peptidases) inhibitor") SubClassOf( ) # Class: (EC 2.4.1.* (hexosyltransferase) inhibitor) AnnotationAssertion( "An EC 2.4.* (glycosyltransferase) inhibitor that interferes with the action of any hexosyltransferase (EC 2.4.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.* (hexosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hexosyltransferase (EC 2.4.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hexosyltransferase (EC 2.4.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hexosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hexosyltransferase inhibitors") AnnotationAssertion( "CHEBI:76789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.1.* (hexosyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.4.2.* (pentosyltransferase) inhibitor) AnnotationAssertion( "An EC 2.4.* (glycosyltransferase) inhibitor that interferes with the action of any pentosyltransferase (EC 2.4.2.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.* (pentosyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pentosyltransferase (EC 2.4.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pentosyltransferase (EC 2.4.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pentosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pentosyltransferase inhibitors") AnnotationAssertion( "CHEBI:76790") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.2.* (pentosyltransferase) inhibitor") SubClassOf( ) # Class: (EC 3.4.22.* (cysteine endopeptidase) inhibitor) AnnotationAssertion( "An EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the action of any cysteine endopeptidase (EC 3.4.22.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.* (cysteine endopeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.22.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cysteine endopeptidase (EC 3.4.22.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cysteine endopeptidase (EC 3.4.22.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cysteine endopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cysteine endopeptidase inhibitors") AnnotationAssertion( "CHEBI:76796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.22.* (cysteine endopeptidase) inhibitor") SubClassOf( ) # Class: (EC 2.5.1.18 (glutathione transferase) inhibitor) AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of a glutathione transferase (EC 2.5.1.18).") AnnotationAssertion( "Wikipedia:Glutathione_S-transferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.18 (glutathione transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.18 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.18 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "RX:glutathione R-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "RX:glutathione R-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-(hydroxyalkyl)glutathione lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-(hydroxyalkyl)glutathione lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-alkyl transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-alkyl transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-alkyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-alkyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-aralkyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-aralkyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-aryltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-aryltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione S-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione transferase (EC 2.5.1.18) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione transferase (EC 2.5.1.18) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glutathione transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glutathione transferase inhibitors") AnnotationAssertion( "CHEBI:76797") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.18 (glutathione transferase) inhibitor") SubClassOf( ) # Class: (EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor) AnnotationAssertion( "An EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced iron-sulfur protein as one donor, incorporating 1 atom of oxygen) inhibitor that interferes with the action of steroid 11beta-monooxygenase (EC 1.14.15.4).") AnnotationAssertion( "Wikipedia:Steroid_11-beta-hydroxylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome p450 XIB1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome p450 XIB1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta-hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta-hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta-monooxygenase (EC 1.14.15.4) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta-monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta/18-hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid 11beta/18-hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid,reduced-adrenodoxin:oxygen oxidoreductase (11beta-hydroxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid,reduced-adrenodoxin:oxygen oxidoreductase (11beta-hydroxylating) inhibitors") AnnotationAssertion( "CHEBI:76798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor") SubClassOf( ) # Class: (EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor) AnnotationAssertion( "An EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor that interferes with the action of any non-peptide linear amide C-N hydrolase (EC 3.5.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-peptide linear amide C-N hydrolase (EC 3.5.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-peptide linear amide C-N hydrolase (EC 3.5.1.*) inhibitors") AnnotationAssertion( "CHEBI:76807") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitor) AnnotationAssertion( "An EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor that interferes with the action of any non-peptide cyclic amide C-N hydrolase (EC 3.5.2.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amide C-N hydrolase (EC 3.5.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amide C-N hydrolase (EC 3.5.2.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amide C-N hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amide C-N hydrolase inhibitors") AnnotationAssertion( "CHEBI:76808") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.2.* (non-peptide cyclic amide C-N hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.5.4.* (non-peptide cyclic amidine C-N hydrolase) inhibitor) AnnotationAssertion( "An EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor that interferes with the action of any non-peptide cyclic amidine C-N hydrolase (EC 3.5.4.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.4.* (non-peptide cyclic amidine C-N hydrolase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amidine C-N hydrolase (EC 3.5.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amidine C-N hydrolase (EC 3.5.4.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amidine C-N hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-peptide cyclic amidine C-N hydrolase inhibitors") AnnotationAssertion( "CHEBI:76809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.4.* (non-peptide cyclic amidine C-N hydrolase) inhibitor") SubClassOf( ) # Class: (EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor) AnnotationAssertion( "An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that interferes with the action of sphingomyelin phosphodiesterase (EC 3.1.4.12).") AnnotationAssertion( "Wikipedia:Sphingomyelin_phosphodiesterase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.12 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.12 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SMase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SMase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acid sphingomyelinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acid sphingomyelinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "neutral sphingomyelinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "neutral sphingomyelinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin cholinephosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin cholinephosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin phosphodiesterase (EC 3.1.4.12) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin phosphodiesterase (EC 3.1.4.12) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sphingomyelin phosphodiesterase inhibitors") AnnotationAssertion( "CHEBI:76811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor") SubClassOf( ) # Class: (EC 2.7.11.* (protein-serine/threonine kinase) inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of any protein-serine/threonine kinase (EC 2.7.11.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.* (protein-serine/threonine kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-serine/threonine kinase (EC 2.7.11.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-serine/threonine kinase (EC 2.7.11.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-serine/threonine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-serine/threonine kinase inhibitors") AnnotationAssertion( "CHEBI:76812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.* (protein-serine/threonine kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 2.7.7.* (nucleotidyltransferase) inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of any nucleotidyltransferase (EC 2.7.7.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.7.* (nucleotidyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of nucleotidyltransferases") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of nucleotidyltransferases (EC 2.7.7.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of nucleotidyltransferases") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of nucleotidyltransferases (EC 2.7.7.*)") AnnotationAssertion(Annotation( "ChEBI") "nucleotidyltransferase (EC 2.7.7.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleotidyltransferase (EC 2.7.7.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleotidyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleotidyltransferase inhibitors") AnnotationAssertion( "CHEBI:76815") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.7.* (nucleotidyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.7.10.* (protein-tyrosine kinase) inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of any protein-tyrosine kinase (EC 2.7.10.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.* (protein-tyrosine kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.10.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine kinase (EC 2.7.10.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine kinase (EC 2.7.10.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "protein-tyrosine kinase inhibitors") AnnotationAssertion( "CHEBI:76817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.10.* (protein-tyrosine kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 6.3.1.* (acid-ammonia/amine ligase) inhibitor) AnnotationAssertion( "An EC 6.3.* (C-N bond-forming ligase) inhibitor that interferes with the action of any acid-ammonia (or amine) ligase (EC 6.3.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.* (acid-ammonia/amine ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.3.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acid-ammonia (or amine) ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acid-ammonia (or amine) ligase inhibitors") AnnotationAssertion( "CHEBI:76823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.3.1.* (acid-ammonia/amine ligase) inhibitor") SubClassOf( ) # Class: (EC 6.4.1.* (carboxylase) inhibitor) AnnotationAssertion( "An EC 6.4.* (C-C bond-forming ligase) inhibitor that interferes with the action of a carboxylating enzyme (EC 6.4.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* (C-C bond forming ligase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* (C-C bond forming ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* (C-C bond-forming ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* (carboxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of ligases forming C-C bonds") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of ligases forming C-C bonds (EC 6.4.1.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of ligases forming C-C bonds") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of ligases forming C-C bonds (EC 6.4.1.*)") AnnotationAssertion( "CHEBI:76824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.4.1.* (carboxylase) inhibitor") SubClassOf( ) # Class: (EC 5.99.1.* (miscellaneous isomerase) inhibitor) AnnotationAssertion( "An EC 5.99.* (other isomerases) inhibitor that interferes with the activity of any enzyme in the EC 5.99.1.* class.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.* (miscellaneous isomerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.99.1.* inhibitors") AnnotationAssertion( "CHEBI:76830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.99.1.* (miscellaneous isomerase) inhibitor") SubClassOf( ) # Class: (EC 4.3.1.* (ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.* (C-N lyase) inhibitor that interferes with the action of any ammonia-lyase (EC 4.3.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.* (ammonia-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.* (ammonia-lyases) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.* (ammonia-lyases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ammonia-lyase (EC 4.3.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ammonia-lyase (EC 4.3.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ammonia-lyase inhibitors") AnnotationAssertion( "CHEBI:76832") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.1.* (ammonia-lyase) inhibitor") SubClassOf( ) # Class: (EC 2.5.* (non-methyl-alkyl or aryl transferase) inhibitor) AnnotationAssertion( "An EC 2.5.* (transferase) inhibitor that inhibits the action of any transferase that transfers an alkyl (other than methyl) or aryl group (EC 2.5.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.* (non-methyl-alkyl or aryl transferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-methyl-alkyl or aryl transferase (EC 2.5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-methyl-alkyl or aryl transferase (EC 2.5.*) inhibitors") AnnotationAssertion( "CHEBI:76834") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.* (non-methyl-alkyl or aryl transferase) inhibitor") SubClassOf( ) # Class: (EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor) AnnotationAssertion( "An EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitor that uses NAD(+) or NADP(+) as acceptor (EC 1.1.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+)acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor (EC 1.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor (EC 1.1.1.*) inhibitors") AnnotationAssertion( "CHEBI:76835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.1.3.* (oxidoreductase acting on donor CH-OH group, oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.1.* (oxidoreductase acting on donor CH-OH group) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.1.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.* (oxidoreductase acting on donor CH-OH group, oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group, oxygen as acceptor (EC 1.1.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-OH group, oxygen as acceptor (EC 1.1.3.*) inhibitors") AnnotationAssertion( "CHEBI:76836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.3.* (oxidoreductase acting on donor CH-OH group, oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor) AnnotationAssertion( "An EC 1.13.* [oxidoreductase acting on single donors with incorporation of molecular oxygen (oxygenases)] inhibitor that inhibits the action of any oxidoreductase incorporating 2 atoms of oxygen (EC 1.13.11.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors and incorporating 2 atoms of oxygen (EC 1.13.11.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on single donors and incorporating 2 atoms of oxygen (EC 1.13.11.*) inhibitors") AnnotationAssertion( "CHEBI:76837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor") SubClassOf( ) # Class: (EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any such enzyme incorporating one atom of oxygen and using reduced flavin or flavoprotein as donor (EC 1.14.14.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.* (oxidoreductase acting on paired donors, with incorporation of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.* (oxidoreductase acting on paired donors, with incorporation of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor (EC 1.14.14.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with incorporation of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor (EC 1.14.14.*) inhibitors") AnnotationAssertion( "CHEBI:76838") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor") SubClassOf( ) # Class: (EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any enzyme in the EC 1.14.99.* (miscellaneous) category.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.99.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.99.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen (EC 1.14.99.*) inhibitors") AnnotationAssertion( "CHEBI:76840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.99.* (miscellaneous oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor") SubClassOf( ) # Class: (EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any such enzyme incorporating one atom of oxygen and using NADH or NADPH as one donor (EC 1.14.13.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor (EC 1.14.13.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor (EC 1.14.13.*) inhibitors") AnnotationAssertion( "CHEBI:76841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor") SubClassOf( ) # Class: (vancomycin(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of vancomycin, obtained by deprotonation of the carboxy group and protonation of the two amino functions; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C66H76Cl2N9O24") AnnotationAssertion( "InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1") AnnotationAssertion( "MYPYJXKWCTUITO-LYRMYLQWSA-O") AnnotationAssertion( "1450.26100") AnnotationAssertion( "1448.43748") AnnotationAssertion( "C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-12245") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "vancomycin") AnnotationAssertion( "CHEBI:76842") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vancomycin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced Fe-S protein as one donor, incorporating 1 O atom) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any such enzyme with reduced iron-sulfur protein as one donor and incorporating one atom of oxygen (EC 1.14.15.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced Fe-S protein as one donor, incorporating 1 O atom) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced iron-sulfur protein as one donor, incorporating 1 atom of oxygen) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced iron-sulfur protein as one donor, incorporating 1 atom of oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.15.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with reduced iron-sulfur protein as one donor, incorporating 1 atom of oxygen (EC 1.14.15.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, with reduced iron-sulfur protein as one donor, incorporating 1 atom of oxygen (EC 1.14.15.*) inhibitors") AnnotationAssertion( "CHEBI:76843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.15.* (oxidoreductase acting on paired donors, with reduced Fe-S protein as one donor, incorporating 1 O atom) inhibitor") SubClassOf( ) # Class: (EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any such enzyme using a miscellaneous compound as one donor and incorporating one atom of oxygen (EC 1.14.18.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.18.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen (EC 1.14.18.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen (EC 1.14.18.*) inhibitors") AnnotationAssertion( "CHEBI:76845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.18.* (oxidoreductase acting on paired donors, miscellaneous compound as one donor, incorporating 1 atom of oxygen) inhibitor") SubClassOf( ) # Class: (EC 1.14.16.* (oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen) inhibitor) AnnotationAssertion( "An EC 1.14.* (oxidoreductase acting on paired donors, with incorporation or reduction of molecular oxygen) inhibitor that interferes with the action of any such enzyme using reduced pteridine as one donor and incorporating one atom of oxygen (EC 1.14.16.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.* (oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.16.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen (EC 1.14.16.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen (EC 1.14.16.*) inhibitors") AnnotationAssertion( "CHEBI:76847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.16.* (oxidoreductase acting on paired donors, reduced pteridine as one donor, incorporating 1 atom of oxygen) inhibitor") SubClassOf( ) # Class: (EC 1.17.4.* (oxidoreductase acting on CH or CH2 with a disulfide as acceptor) inhibitor) AnnotationAssertion( "An EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor that interferes with the activity of any such enzyme that uses a disulfide as acceptor (EC 1.17.4.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.* (oxidoreductase acting on CH or CH2 with a disulfide as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 with a disulfide as acceptor (EC 1.17.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 with a disulfide as acceptor (EC 1.17.4.*) inhibitors") AnnotationAssertion( "CHEBI:76848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.17.4.* (oxidoreductase acting on CH or CH2 with a disulfide as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.17.* (oxidoreductase acting on CH or CH2) inhibitor that interferes with the function of any such enzyme that uses oxygen as acceptor (EC 1.17.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.17.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 with oxygen as acceptor (EC 1.17.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH or CH2 with oxygen as acceptor (EC 1.17.3.*) inhibitors") AnnotationAssertion( "CHEBI:76850") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.17.3.* (oxidoreductase acting on CH or CH2 with oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor) AnnotationAssertion( "An EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor that interferes with the action of any such enzyme using NAD(+) or NADP(+) as acceptor (EC 1.2.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor (EC 1.2.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor (EC 1.2.1.*) inhibitors") AnnotationAssertion( "CHEBI:76852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.2.1.* (oxidoreductase acting on donor aldehyde/oxo group with NAD(+) or NADP(+) as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.2.* (oxidoreductase acting on donor aldehyde/oxo group) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.2.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.2.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor (EC 1.2.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor (EC 1.2.3.*) inhibitors") AnnotationAssertion( "CHEBI:76853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.2.3.* (oxidoreductase acting on donor aldehyde/oxo group with oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor) AnnotationAssertion( "An EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor that interferes with the action of any such enzyme using NAD(+) or NADP(+) as acceptor (EC 1.3.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor with NAD(+) or NADP(+) as acceptor) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor with NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* (oxidoreductase acting on CH-CH group of donor, NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH group of donor with NAD(+) or NADP(+) as acceptor (EC 1.3.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH group of donor with NAD(+) or NADP(+) as acceptor (EC 1.3.1.*) inhibitors") AnnotationAssertion( "CHEBI:76857") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.3.98.* (oxidoreductase acting on donor CH-CH group, with other, known, acceptors) inhibitor) AnnotationAssertion( "An EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor that interferes with the function of any such enzyme in the EC 1.3.98.* (with other, known, acceptors) category.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.* (oxidoreductase acting on CH-CH group of donors, with other, known, acceptors) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.* (oxidoreductase acting on CH-CH group of donors, with other, known, acceptors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.* (oxidoreductase acting on donor CH-CH group, with other, known, acceptors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.98.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH group of donors, with other, known, acceptors (EC 1.3.98.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH group of donors, with other, known, acceptors (EC 1.3.98.*) inhibitors") AnnotationAssertion( "CHEBI:76858") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.98.* (oxidoreductase acting on donor CH-CH group, with other, known, acceptors) inhibitor") SubClassOf( ) # Class: (EC 1.3.99.* (oxidoreductase acting on donor CH-CH group, with other acceptors) inhibitor) AnnotationAssertion( "An EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor that interferes with the function of any such enzyme in the EC 1.3.98.* (with other acceptors) category.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.* (oxidoreductase acting on donor CH-CH group with other acceptors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.* (oxidoreductase acting on donor CH-CH group, with other acceptors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.99.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group with other acceptors (EC 1.3.99.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-CH group with other acceptors (EC 1.3.99.*) inhibitors") AnnotationAssertion( "CHEBI:76859") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.99.* (oxidoreductase acting on donor CH-CH group, with other acceptors) inhibitor") SubClassOf( ) # Class: (EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.4.* (oxidoreductase acting on donor CH-NH2 group) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.4.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor (EC 1.4.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor (EC 1.4.3.*) inhibitors") AnnotationAssertion( "CHEBI:76861") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitor) AnnotationAssertion( "An EC 1.5.* (oxidoreductase acting on donor CH-NH group) inhibitor that interferes with the action of any such enzyme using NAD(+) or NADP(+) as acceptor (EC 1.5.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor (EC 1.5.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor (EC 1.5.1.*) inhibitors") AnnotationAssertion( "CHEBI:76863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD(+) or NADP(+) as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor) AnnotationAssertion( "An EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor that interferes with the action of any such enzyme using a quinone or similar as acceptor (EC 1.6.5.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.6.5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor (EC 1.6.5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor (EC 1.6.5.*) inhibitors") AnnotationAssertion( "CHEBI:76866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.6.5.* (oxidoreductase acting on NADH or NADPH with a quinone or similar as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor) inhibitor) AnnotationAssertion( "An EC 1.8.* (oxidoreductase acting on sulfur group of donors) inhibitor that interferes with the action of any such enzyme using NAD(+) or NADP(+) as acceptor (EC 1.8.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor (EC 1.8.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor (EC 1.8.1.*) inhibitors") AnnotationAssertion( "CHEBI:76869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD(+) or NADP(+) as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.9.* (oxidoreductase acting on donor heme group) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.9.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.9.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor heme group, oxygen as acceptor (EC 1.9.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on donor heme group, oxygen as acceptor (EC 1.9.3.*) inhibitors") AnnotationAssertion( "CHEBI:76870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.9.3.* (oxidoreductase acting on donor heme group, oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 2.1.1.* (methyltransferases) inhibitor) AnnotationAssertion( "An EC 2.1.* (C1-transferase) inhibitor that interferes with the action of any methyltransferase (EC 2.1.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.* (methyltransferase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.* (methyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.* (methyltransferases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methyltransferase (EC 2.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methyltransferase (EC 2.1.1.*) inhibitors") AnnotationAssertion( "CHEBI:76871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.* (methyltransferases) inhibitor") SubClassOf( ) # Class: (EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor) AnnotationAssertion( "An EC 2.1.* (C1-transferase) inhibitor that interferes with the action of any hydroxymethyl-, formyl- and related transferase (EC 2.1.2.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydroxymethyl-, formyl- and related transferases (EC 2.1.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydroxymethyl-, formyl- and related transferases (EC 2.1.2.*) inhibitors") AnnotationAssertion( "CHEBI:76874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor") SubClassOf( ) # Class: (EC 2.3.2.* (aminoacyltransferase) inhibitor) AnnotationAssertion( "An EC 2.3.* (acyltransferase) inhibitor that interferes with the action of any aminoacyltransferase (EC 2.3.2.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.* (aminoacyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminoacyltransferase (EC 2.3.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aminoacyltransferase (EC 2.3.2.*) inhibitors") AnnotationAssertion( "CHEBI:76877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.2.* (aminoacyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor) AnnotationAssertion( "An EC 2.3.* (acyltransferase) inhibitor that inhibits the action of any acyltransferase transferring groups other than amino-acyl groups (EC 2.3.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase transferring other than amino-acyl group EC 2.3.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase transferring other than amino-acyl group EC 2.3.1.* inhibitors") AnnotationAssertion( "CHEBI:76878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor") SubClassOf( ) # Class: (EC 2.6.1.* (transaminase) inhibitor) AnnotationAssertion( "An EC 2.6.* (nitrogenous group transferase) inhibitor that inhibits the action of any transaminase (EC 2.6.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.* (transaminase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.6.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "transaminase (EC 2.6.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "transaminase (EC 2.6.1.*) inhibitors") AnnotationAssertion( "CHEBI:76879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.6.1.* (transaminase) inhibitor") SubClassOf( ) # Class: (EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor) AnnotationAssertion( "An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of any phosphotransferase with an alcohol group as acceptor (EC 2.7.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotransferases with an alcohol group as acceptor (EC 2.7.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotransferases with an alcohol group as acceptor (EC 2.7.1.*) inhibitors") AnnotationAssertion( "CHEBI:76881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor") SubClassOf( ) # Class: (EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor) AnnotationAssertion( "An EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor that interferes with the action of any such enzyme that catalyses transmembrane movement of substances (EC 3.6.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acid anhydride hydrolase catalysing transmembrane movement of substances (EC 3.6.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acid anhydride hydrolase catalysing transmembrane movement of substances (EC 3.6.3.*) inhibitors") AnnotationAssertion( "CHEBI:76895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor") SubClassOf( ) # Class: (EC 1.14.14.1 (unspecific monooxygenase) inhibitor) AnnotationAssertion( "An EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor that interferes with the action of an unspecified monooxygenase (EC 1.14.14.1).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.1 (unspecific monooxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.14.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aryl hydrocarbon hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aryl hydrocarbon hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aryl-4-monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aryl-4-monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein-linked monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "flavoprotein-linked monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microsomal P-450 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "microsomal P-450 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microsomal monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "microsomal monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "substrate,reduced-flavoprotein:oxygen oxidoreductase (RH-hydroxylating or -epoxidising) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "substrate,reduced-flavoprotein:oxygen oxidoreductase (RH-hydroxylating or -epoxidising) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "unspecific monooxygenase (EC 1.14.14.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "unspecific monooxygenase (EC 1.14.14.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "unspecific monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "unspecific monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic monooxygenase inhibitors") AnnotationAssertion( "CHEBI:76898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.14.1 (unspecific monooxygenase) inhibitor") SubClassOf( ) # Class: (EC 4.1.1.* (carboxy-lyase) inhibitor) AnnotationAssertion( "An EC 4.1.* (C-C lyase) inhibitor that interferes with the action of any carboxy-lyase (EC 4.1.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.* (carboxy-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.1.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxy-lyase (EC 4.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxy-lyase (EC 4.1.1.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxy-lyases (EC 4.1.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxy-lyases (EC 4.1.1.*) inhibitors") AnnotationAssertion( "CHEBI:76906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.1.1.* (carboxy-lyase) inhibitor") SubClassOf( ) # Class: (EC 4.2.1.* (hydro-lyases) inhibitor) AnnotationAssertion( "An EC 4.2.* (C-O lyase) inhibitor that interferes with the action of any hydro-lyase (EC 4.2.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.* (hydro-lyase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.* (hydro-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.* (hydro-lyases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.2.1.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydro-lyase (EC 4.2.1.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydro-lyase (EC 4.2.1.*) inhibitors") AnnotationAssertion( "CHEBI:76907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.2.1.* (hydro-lyases) inhibitor") SubClassOf( ) # Class: (methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate) AnnotationAssertion( "A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O6") AnnotationAssertion( "InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3") AnnotationAssertion( "VKQFCGNPDRICFG-UHFFFAOYSA-N") AnnotationAssertion( "388.41440") AnnotationAssertion( "388.16344") AnnotationAssertion( "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63675-72-9") AnnotationAssertion( "KEGG:C07699") AnnotationAssertion( "KEGG:D00618") AnnotationAssertion( "LINCS:LSM-5172") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76917") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-nisoldipine) AnnotationAssertion( "A methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O6") AnnotationAssertion( "InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m1/s1") AnnotationAssertion( "VKQFCGNPDRICFG-GOSISDBHSA-N") AnnotationAssertion( "388.41440") AnnotationAssertion( "388.16344") AnnotationAssertion( "COC(=O)C1=C(C)NC(C)=C([C@@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12483453") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8580941") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 2-methylpropyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-nisoldipine") AnnotationAssertion(Annotation( "ChEBI") "(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(-)-nisoldipine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-nisoldipine") AnnotationAssertion( "CHEBI:76918") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nisoldipine") SubClassOf( ) # Class: ((S)-nisoldipine) AnnotationAssertion( "A methyl 2-methylpropyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2O6") AnnotationAssertion( "InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3/t18-/m0/s1") AnnotationAssertion( "VKQFCGNPDRICFG-SFHVURJKSA-N") AnnotationAssertion( "388.41440") AnnotationAssertion( "388.16344") AnnotationAssertion( "COC(=O)C1=C(C)NC(C)=C([C@H]1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12483453") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 2-methylpropyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(S)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(+)-(S)-nisoldipine") AnnotationAssertion(Annotation( "ChEBI") "(+)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(+)-nisoldipine") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-nisoldipine") AnnotationAssertion( "CHEBI:76919") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nisoldipine") SubClassOf( ) # Class: (plant metabolite) AnnotationAssertion( "Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.") AnnotationAssertion( "CHEBI:75766") AnnotationAssertion( "CHEBI:76925") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "plant metabolites") AnnotationAssertion(Annotation( "ChEBI") "plant secondary metabolites") AnnotationAssertion( "CHEBI:76924") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plant metabolite") SubClassOf( ) # Class: (EC 3.4.13.19 (membrane dipeptidase) inhibitor) AnnotationAssertion( "An EC 3.4.13.* (dipeptidase) inhibitor that interferes with the action of membrane dipeptidase (EC 3.4.13.19).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DPH I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.19 (membrane dipeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.13.19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MDP inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminodipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydropeptidase I (DPH I) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydropeptidase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dipeptidyl hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycosyl-phosphatidylinositol-anchored renal dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "membrane dipeptidase (EC 3.4.13.19) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "membrane dipeptidase (EC 3.4.13.19) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "membrane dipeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "membrane dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microsomal dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonspecific dipeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "renal dipeptidase inhibitors") AnnotationAssertion( "CHEBI:76926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.13.19 (membrane dipeptidase) inhibitor") SubClassOf( ) # Class: (2,3-saturated fatty acid(1-)) AnnotationAssertion( "A fatty acid anion obtained by deprotonation of the carboxy group of any 2,3-saturated fatty acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H4O2R") AnnotationAssertion( "72.063") AnnotationAssertion( "72.02113") AnnotationAssertion( "[O-]C(=O)CC[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a 2,3-saturated fatty acid") AnnotationAssertion( "CHEBI:76928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-saturated fatty acid(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,3-saturated fatty acid) AnnotationAssertion( "Any fatty acid in which the first two carbons of the chain attached to the carboxy group are saturated and unbranched.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.071") AnnotationAssertion( "73.02895") AnnotationAssertion( "OC(=O)CC[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-saturated fatty acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ac-Asp-Glu(3-)) AnnotationAssertion( "A peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3.") AnnotationAssertion( "-3") AnnotationAssertion( "C11H13N2O8") AnnotationAssertion( "InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1") AnnotationAssertion( "OPVPGKGADVGKTG-BQBZGAKWSA-K") AnnotationAssertion( "301.23120") AnnotationAssertion( "301.06884") AnnotationAssertion( "CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:20643647") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-{[(2S)-2-acetamido-3-carboxylatopropanoyl]amino}pentanedioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "N-acetyl-L-aspartyl-L-glutamate") AnnotationAssertion(Annotation( "SUBMITTER") "N-acetylaspartylglutamate") AnnotationAssertion( "CHEBI:76931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ac-Asp-Glu(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pathway inhibitor) AnnotationAssertion( "An enzyme inhibitor that interferes with one or more steps in a metabolic pathway.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metabolic pathway inhibitor") AnnotationAssertion(Annotation( "ChEBI") "metabolic pathway inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pathway inhibitors") AnnotationAssertion( "CHEBI:76932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pathway inhibitor") SubClassOf( ) # Class: (EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor) AnnotationAssertion( "An EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor that interferes with the action of any such enzyme acting on ATP and involved in cellular and subcellular movement (EC 3.6.4.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.* (hydrolase acting on ATP; involved in cellular and subcellular movement) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.* (hydrolase acting on ATP; involved in cellular and subcellular movement) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydrolases acting on ATP; involved in cellular and subcellular movement (EC 3.6.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydrolases acting on ATP; involved in cellular and subcellular movement (EC 3.6.4.*) inhibitors") AnnotationAssertion( "CHEBI:76938") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor") SubClassOf( ) # Class: (EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor that interferes with the action of a non-chaperonin molecular chaperone ATPase (EC 3.6.4.10).") AnnotationAssertion( "Wikipedia:Non-chaperonin_molecular_chaperone_ATPase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (polypeptide-polymerising) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (polypeptide-polymerising) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (polypeptide-polymerizing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (polypeptide-polymerizing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.4.10 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "molecular chaperone Hsc70 ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "molecular chaperone Hsc70 ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "non-chaperonin molecular chaperone ATPase (EC 3.6.4.10) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "non-chaperonin molecular chaperone ATPase (EC 3.6.4.10) inhibitors") AnnotationAssertion( "CHEBI:76939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor") SubClassOf( ) # Class: (fungal metabolite) AnnotationAssertion( "Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.") AnnotationAssertion( "CHEBI:75765") AnnotationAssertion( "CHEBI:76947") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fungal metabolites") AnnotationAssertion( "CHEBI:76946") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fungal metabolite") SubClassOf( ) # Class: (Aspergillus metabolite) AnnotationAssertion( "Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus.") AnnotationAssertion( "CHEBI:75864") AnnotationAssertion( "CHEBI:76958") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Aspergillus metabolites") AnnotationAssertion( "CHEBI:76956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Aspergillus metabolite") SubClassOf( ) # Class: (Penicillium metabolite) AnnotationAssertion( "Any fungal metabolite produced during a metabolic reaction in Penicillium.") AnnotationAssertion( "CHEBI:76205") AnnotationAssertion( "CHEBI:76963") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Penicillium metabolites") AnnotationAssertion( "CHEBI:76964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Penicillium metabolite") SubClassOf( ) # Class: (human xenobiotic metabolite) AnnotationAssertion( "Any human metabolite produced by metabolism of a xenobiotic compound in humans.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "human xenobiotic metabolites") AnnotationAssertion( "CHEBI:76967") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "human xenobiotic metabolite") SubClassOf( ) SubClassOf( ) # Class: (bacterial metabolite) AnnotationAssertion( "Any prokaryotic metabolite produced during a metabolic reaction in bacteria.") AnnotationAssertion( "CHEBI:75760") AnnotationAssertion( "CHEBI:76970") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:76969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacterial metabolite") SubClassOf( ) # Class: (Escherichia coli metabolite) AnnotationAssertion( "Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E.coli metabolite") AnnotationAssertion(Annotation( "ChEBI") "E.coli metabolites") AnnotationAssertion(Annotation( "ChEBI") "Escherichia coli metabolites") AnnotationAssertion( "CHEBI:76971") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Escherichia coli metabolite") SubClassOf( ) # Class: (bacterial xenobiotic metabolite) AnnotationAssertion( "Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bacterial xenobiotic metabolites") AnnotationAssertion( "CHEBI:76976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bacterial xenobiotic metabolite") SubClassOf( ) SubClassOf( ) # Class: (trioctanoin) AnnotationAssertion( "A triglyceride obtained by acylation of the three hydroxy groups of glycerol by octanoic acid. Used as an alternative energy source to glucose for patients with mild to moderate Alzheimer's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C27H50O6") AnnotationAssertion( "InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3") AnnotationAssertion( "VLPFTAMPNXLGLX-UHFFFAOYSA-N") AnnotationAssertion( "470.68230") AnnotationAssertion( "470.36074") AnnotationAssertion( "CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC") AnnotationAssertion( "CHEBI:32258") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1717202") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:538-23-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:538-23-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:538-23-8") AnnotationAssertion( "HMDB:HMDB0011187") AnnotationAssertion( "KEGG:C13044") AnnotationAssertion( "KEGG:D01587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:100603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21262136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24169853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3752242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6616756") AnnotationAssertion(Annotation( "Europe PMC") "PMID:884170") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1717202") AnnotationAssertion( "Wikipedia:Axona") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triyl trioctanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-Propanetriol trioctanoate") AnnotationAssertion(Annotation( "UniProt") "1,2,3-trioctanoylglycerol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Axona") AnnotationAssertion(Annotation( "ChemIDplus") "Caprylic acid triglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Caprylic acid, 1,2,3-propanetriyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Caprylic triglyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Caprylin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Glycerin tricaprylate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol tricaprylate") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol trioctanoate") AnnotationAssertion(Annotation( "SUBMITTER") "Glycerol trioctanoin") AnnotationAssertion(Annotation( "ChemIDplus") "Glyceryl tricaprylate") AnnotationAssertion(Annotation( "ChemIDplus") "Octanoic acid triglyceride") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester") AnnotationAssertion(Annotation( "ChemIDplus") "Octanoic acid, 1,2,3-propanetriyl ester") AnnotationAssertion(Annotation( "HMDB") "TG(8:0/8:0/8:0)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tricaprilin") AnnotationAssertion(Annotation( "ChemIDplus") "Tricaprylic glyceride") AnnotationAssertion(Annotation( "ChemIDplus") "Tricaprylin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tricapryloylglycerol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tricaprylyl glycerin") AnnotationAssertion(Annotation( "ChemIDplus") "Trioctanoylglycerol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trioctanoylglycerol") AnnotationAssertion(Annotation( "SUBMITTER") "trioctanoylglyceride") AnnotationAssertion( "CHEBI:76978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trioctanoin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-sulfonylurea) AnnotationAssertion( "A urea in which one of the hydrogens attached to a nitrogen of the urea group is replaced by a sulfonyl group. The N-sulfonylurea moiety is a key group in various herbicides, as well as in a number of antidiabetic drugs used in the management of type 2 diabetis mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "CN2O3SR4") AnnotationAssertion( "120.08700") AnnotationAssertion( "119.96296") AnnotationAssertion( "[*]S(=O)(=O)N([*])C(=O)N([*])[*]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23237384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23594109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23609875") AnnotationAssertion( "Wikipedia:Sulfonylurea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-sulfonylureas") AnnotationAssertion(Annotation( "ChEBI") "sulfonylurea") AnnotationAssertion(Annotation( "ChEBI") "sulfonylureas") AnnotationAssertion( "CHEBI:76983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-sulfonylurea") SubClassOf( ) SubClassOf( ) # Class: (xenoestrogen) AnnotationAssertion( "A synthetic or semi-synthetic compound that has oestrogenic activity.") AnnotationAssertion( "Wikipedia:Xenoestrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "xenoestrogens") AnnotationAssertion( "CHEBI:76988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xenoestrogen") SubClassOf( ) SubClassOf( ) # Class: (phytoestrogen) AnnotationAssertion( "Any compound produced by a plant that happens to have estrogenic activity.") AnnotationAssertion( "Wikipedia:Phytoestrogen") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "phytoestrogens") AnnotationAssertion( "CHEBI:76989") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phytoestrogen") SubClassOf( ) # Class: ((4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate) AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H31O2") AnnotationAssertion( "InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-") AnnotationAssertion( "MBMBGCFOFBJSGT-KUBAVDMBSA-M") AnnotationAssertion( "327.48090") AnnotationAssertion( "327.23295") AnnotationAssertion( "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCC([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9224188") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate") AnnotationAssertion(Annotation( "UniProt") "(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(4Z,7Z,10Z,13Z,16Z,19Z)-DHA(1-)") AnnotationAssertion(Annotation( "SUBMITTER") "C22:6(omega-3) (1-)") AnnotationAssertion( "CHEBI:77016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.10.99.* (oxidoreductases acting on diphenols and related substances as donors, other acceptors) inhibitor) AnnotationAssertion( "An EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor that interferes with the action of any such enzyme in the EC 1.10.99.* category.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.* (oxidoreductases acting on diphenols and related substances as donors, other acceptors) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductases acting on diphenols and related substances as donors, other acceptors (EC 1.10.99.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductases acting on diphenols and related substances as donors, other acceptors (EC 1.10.99.*) inhibitors") AnnotationAssertion( "CHEBI:77019") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.99.* (oxidoreductases acting on diphenols and related substances as donors, other acceptors) inhibitor") SubClassOf( ) # Class: (EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor) AnnotationAssertion( "An EC 1.10.99.* (oxidoreductases acting on diphenols and related substances as donors, other acceptors) inhibitor that interferes with the action of ribosyldihydronicotinamide dehydrogenase (quinone), EC 1.10.99.2.") AnnotationAssertion( "Wikipedia:Ribosyldihydronicotinamide_dehydrogenase_(quinone)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide:quinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1-(beta-D-ribofuranosyl)-1,4-dihydronicotinamide:quinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.2 (ribosyldihydronicotinamide dehydrogenase (quinone)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.2 (ribosyldihydronicotinamide dehydrogenase (quinone)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.99.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "N-ribosyldihydronicotinamide dehydrogenase (quinone) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-ribosyldihydronicotinamide dehydrogenase (quinone) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(P)H:quinone oxidoreductase2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NQO2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NQO2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NRH:quinone oxidoreductase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NRH:quinone oxidoreductase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "QR2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "QR2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quinone reductase 2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quinone reductase 2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ribosyldihydronicotinamide dehydrogenase (quinone) (EC 1.10.99.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ribosyldihydronicotinamide dehydrogenase (quinone) (EC 1.10.99.2) inhibitors") AnnotationAssertion( "CHEBI:77020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor") SubClassOf( ) # Class: (EC 2.3.3.* (acyltransferase converting acyl to alkyl group on transfer) inhibitor) AnnotationAssertion( "An EC 2.3.* (acyltransferase) inhibitor that interferes with the action of an acyltransferase which converts the acyl group to an alkyl group on transfer (EC 2.3.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.* (acyltransferase converting acyl to alkyl group on transfer) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase converting acyl to alkyl group on transfer (EC 2.3.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyltransferase converting acyl to alkyl group on transfer (EC 2.3.3.*) inhibitors") AnnotationAssertion( "CHEBI:77022") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.3.* (acyltransferase converting acyl to alkyl group on transfer) inhibitor") SubClassOf( ) # Class: (EC 2.3.3.1 [citrate (Si)-synthase] inhibitor) AnnotationAssertion( "An EC 2.3.3.* (acyltransferase converting acyl to alkyl group on transfer) inhibitor that interferes with the action of citrate (Si)-synthase, EC 2.3.3.1.") AnnotationAssertion( "Wikipedia:Citrate_synthase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-citrate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(R)-citrate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.1 (citrate (Si)-synthase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.1 (citrate (Si)-synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.1 [citrate (Si)-synthase] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:oxaloacetate C-acetyltransferase [thioester-hydrolysing, (pro-S)-carboxymethyl forming] inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:oxaloacetate C-acetyltransferase [thioester-hydrolysing, (pro-S)-carboxymethyl forming] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate (Si)-synthase (EC 2.3.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate (Si)-synthase (EC 2.3.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate condensing enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate condensing enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate oxaloacetate-lyase [(pro-3S)-CH2COO->acetyl-CoA] inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate oxaloacetate-lyase [(pro-3S)-CH2COO->acetyl-CoA] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate oxaloacetate-lyase, CoA-acetylating inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate oxaloacetate-lyase, CoA-acetylating inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citric synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citric synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citric-condensing enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citric-condensing enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "citrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "citrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "condensing enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "condensing enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxalacetic transacetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxalacetic transacetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate transacetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxaloacetate transacetase inhibitors") AnnotationAssertion( "CHEBI:77023") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.3.1 [citrate (Si)-synthase] inhibitor") SubClassOf( ) # Class: (EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor) AnnotationAssertion( "An EC 3.1.3.* (phosphoric monoester hydrolase) inhibitor that interferes with the action of 4-nitrophenylphosphatase (EC 3.1.3.41).") AnnotationAssertion( "Wikipedia:4-nitrophenylphosphatase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-nitrophenylphosphatase (EC 3.1.3.41) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-nitrophenylphosphatase (EC 3.1.3.41) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-nitrophenylphosphate phosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-nitrophenylphosphate phosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.41 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.3.41 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ecto-p-nitrophenyl phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ecto-p-nitrophenyl phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "K-pNPPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "K-pNPPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NPPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NPPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PNPPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PNPPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitrophenyl phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitrophenyl phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-nitrophenylphosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-nitrophenylphosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-nitrophenylphosphate phosphohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-nitrophenylphosphate phosphohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "para-nitrophenyl phosphatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "para-nitrophenyl phosphatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xK-pNPPase inhibitors") AnnotationAssertion( "CHEBI:77024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor") SubClassOf( ) # Class: (bromhexine) AnnotationAssertion( "A substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum).") AnnotationAssertion( "0") AnnotationAssertion( "C14H20Br2N2") AnnotationAssertion( "InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3") AnnotationAssertion( "OJGDCBLYJGHCIH-UHFFFAOYSA-N") AnnotationAssertion( "376.13000") AnnotationAssertion( "373.99932") AnnotationAssertion( "CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2216008") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3572-43-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:3572-43-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:402") AnnotationAssertion( "KEGG:D07542") AnnotationAssertion( "LINCS:LSM-3048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20031363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22027391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23781460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4065592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7027431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7027873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:778563") AnnotationAssertion( "Patent:BE625022") AnnotationAssertion( "Wikipedia:Bromhexine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,5-dibromo-N(alpha)-cyclohexyl-N(alpha)-methyltoluene-alpha-2-diamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Fluibron") AnnotationAssertion(Annotation( "ChemIDplus") "N-cyclohexyl-N-methyl-(2-amino-3,5-dibrombenzyl)amine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromhexina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromhexine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "bromhexine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bromhexinum") AnnotationAssertion( "CHEBI:77032") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromhexine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mucolytic) AnnotationAssertion( "A compound that alters the structure of mucus so as to decrease its viscosity and thereby facilitate its removal by ciliary action and expectoration. Compare with antitussives, which suppress the cough reflex, and expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17419975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17594730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20031934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2117172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22895919") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "mucolytics") AnnotationAssertion( "CHEBI:77034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mucolytic") SubClassOf( ) # Class: (expectorant) AnnotationAssertion( "Compounds that are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing. Compare with mucolytics, which decrease the viscosity of mucus, facilitating its removal by ciliary action and expectoration, and antitussives, which suppress the cough reflex.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17594730") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "expectorants") AnnotationAssertion( "CHEBI:77035") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "expectorant") SubClassOf( ) # Class: (bromhexine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H21Br2N2") AnnotationAssertion( "InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3/p+1") AnnotationAssertion( "OJGDCBLYJGHCIH-UHFFFAOYSA-O") AnnotationAssertion( "377.13700") AnnotationAssertion( "375.00660") AnnotationAssertion( "C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-amino-3,5-dibromobenzyl)-N-methylcyclohexanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bromhexine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tylosin(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C46H78NO17") AnnotationAssertion( "InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1") AnnotationAssertion( "WBPYTXDJUQJLPQ-VMXQISHHSA-O") AnnotationAssertion( "917.10750") AnnotationAssertion( "916.52643") AnnotationAssertion( "CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tylosin") AnnotationAssertion( "CHEBI:77047") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tylosin(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.1.* (ammonia-lyase) inhibitor that interferes with the action of serine-sulfate ammonia-lyase (EC 4.3.1.10).") AnnotationAssertion( "Wikipedia:Serine-sulfate_ammonia-lyase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(L-SOS)lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(L-SOS)lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.10 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-serine-O-sulfate ammonia-lyase (pyruvate-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-serine-O-sulfate ammonia-lyase (pyruvate-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine-sulfate ammonia-lyase (EC 4.3.1.10) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine-sulfate ammonia-lyase (EC 4.3.1.10) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine-sulfate ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine-sulfate ammonia-lyase inhibitors") AnnotationAssertion( "CHEBI:77090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor") SubClassOf( ) # Class: (fenbendazole) AnnotationAssertion( "A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13N3O2S") AnnotationAssertion( "InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)") AnnotationAssertion( "HDDSHPAODJUKPD-UHFFFAOYSA-N") AnnotationAssertion( "299.34800") AnnotationAssertion( "299.07285") AnnotationAssertion( "COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:43210-67-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4536") AnnotationAssertion( "HMDB:HMDB0029745") AnnotationAssertion( "KEGG:D04140") AnnotationAssertion( "LINCS:LSM-3134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22048645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23488766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23959307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24183965") AnnotationAssertion( "Patent:DE2164690") AnnotationAssertion( "Patent:US3954791") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:759077") AnnotationAssertion( "VSDB:1758") AnnotationAssertion( "Wikipedia:Fenbendazole") AnnotationAssertion(Annotation( "UniProt") "fenbendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [5-(phenylsulfanyl)-1H-benzimidazol-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(methoxycarbonylamino)-5-(phenylthio)benzimidazole") AnnotationAssertion(Annotation( "ChEBI") "5-(phenylthio)-2-benzimidazolecarbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Hoe 881v") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Panacur") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Safe-quard") AnnotationAssertion(Annotation( "ChEBI") "[5-(phenylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fenbendazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fenbendazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fenbendazolum") AnnotationAssertion(Annotation( "ChemIDplus") "methyl 5-(phenylthio)-2-benzimidazolecarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate") AnnotationAssertion( "CHEBI:77092") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenbendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flubendazole) AnnotationAssertion( "A member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections.") AnnotationAssertion( "0") AnnotationAssertion( "C16H12FN3O3") AnnotationAssertion( "InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)") AnnotationAssertion( "CPEUVMUXAHMANV-UHFFFAOYSA-N") AnnotationAssertion( "313.28320") AnnotationAssertion( "313.08627") AnnotationAssertion( "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:31430-15-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1186") AnnotationAssertion( "KEGG:D04200") AnnotationAssertion( "LINCS:LSM-5916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20348394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20444026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21609260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22640491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22717022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23075539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23287076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23884106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24297155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3810656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:538808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6126101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7101714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7212160") AnnotationAssertion( "Patent:DE2029637") AnnotationAssertion( "Patent:US3657267") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:763480") AnnotationAssertion( "Wikipedia:Flubendazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [5-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-(4-fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl N-(5-(p-fluorobenzoyl)-2-benzimidazolyl)carbamate") AnnotationAssertion(Annotation( "ChemIDplus") "R 17,889") AnnotationAssertion(Annotation( "ChemIDplus") "R 17899") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flubendazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flubendazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "flubendazolum") AnnotationAssertion(Annotation( "ChemIDplus") "methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate") AnnotationAssertion( "CHEBI:77095") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flubendazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.3.5.* (oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor) inhibitor) AnnotationAssertion( "An EC 1.3.* (oxidoreductase acting on donor CH-CH group) inhibitor that interferes with the action of any such enzyme using a quinone or related compound as acceptor (EC 1.3.5.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.* (oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor (EC 1.3.5.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor (EC 1.3.5.*)") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor (EC 1.3.5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor (EC 1.3.5.*) inhibitors") AnnotationAssertion( "CHEBI:77102") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.5.* (oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor) AnnotationAssertion( "An EC 1.3.5.* (oxidoreductase acting on CH-CH of donor with a quinone or related compound as acceptor) inhibitor that interferes with the action of dihydroorotate dehydrogenase (quinone), EC 1.3.5.2.") AnnotationAssertion( "Wikipedia:Dihydroorotate_dehydrogenase_(quinone)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:(acceptor) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:(acceptor) oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:acceptor oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:acceptor oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:quinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-dihydroorotate:quinone oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHOD inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHOD inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHODH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHODH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHOdehase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHOdehase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.2 (dihydroorotate dehydrogenase (quinone)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.2 (dihydroorotate dehydrogenase (quinone)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.5.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate:ubiquinone oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dihydroorotate:ubiquinone oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:77103") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor") SubClassOf( ) # Class: (EC 1.10.2.* (oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor) inhibitor) AnnotationAssertion( "An EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor that interferes with the action of any such enzyme using a cytochrome as acceptor (EC 1.10.2.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.* (oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of an oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor (EC 1.10.2.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of an oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor (EC 1.10.2.*)") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor (EC 1.10.2.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor (EC 1.10.2.*) inhibitors") AnnotationAssertion( "CHEBI:77105") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.2.* (oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor) AnnotationAssertion( "An EC 1.10.2.* (oxidoreductase acting on diphenols and related substances as donors with a cytochrome as acceptor) inhibitor that interferes with the action of quinol--cytochrome-c reductase (EC 1.10.2.2).") AnnotationAssertion( "Wikipedia:Coenzyme_Q_-_cytochrome_c_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.2.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of quinol--cytochrome-c reductase (EC 1.10.2.2)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of quinol--cytochrome-c reductase (EC 1.10.2.2)") AnnotationAssertion(Annotation( "ChEBI") "quinol--cytochrome-c reductase (EC 1.10.2.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quinol--cytochrome-c reductase (EC 1.10.2.2) inhibitors") AnnotationAssertion( "CHEBI:77106") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor") SubClassOf( ) # Class: (EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of 15-hydroxyprostaglandin dehydrogenase (NAD(+)) (EC 1.1.1.141).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21072165") AnnotationAssertion( "Wikipedia:15-hydroxyprostaglandin_dehydrogenase_(NAD%2B)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-11alpha,15-dihydroxy-9-oxoprost-13-enoate:NAD(+) 15-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-11alpha,15-dihydroxy-9-oxoprost-13-enoate:NAD(+) 15-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprost-5,13-dienoate:NAD(+) 15-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprost-5,13-dienoate:NAD(+) 15-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "11alpha,15-dihydroxy-9-oxoprost-13-enoate:NAD(+) 15-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "11alpha,15-dihydroxy-9-oxoprost-13-enoate:NAD(+) 15-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-OH-PGDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-OH-PGDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase (NAD(+)) (EC 1.1.1.141) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase (NAD(+)) (EC 1.1.1.141) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase (NAD(+)) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase (NAD(+)) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostaglandin dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostanoic dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "15-hydroxyprostanoic dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.141 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.141 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase (type I) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase (type I) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NAD-specific 15-hydroxyprostaglandin dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NAD-specific 15-hydroxyprostaglandin dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGDH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGDH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin dehydrogenase inhibitors") AnnotationAssertion( "CHEBI:77108") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor") SubClassOf( ) # Class: (EC 1.21.3.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.21.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.21.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor (EC 1.21.3.*)") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor (EC 1.21.3.*)") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor (EC 1.21.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor (EC 1.21.3.*) inhibitors") AnnotationAssertion( "CHEBI:77109") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.21.3.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.21.3.3 (reticuline oxidase) inhibitor) AnnotationAssertion( "An EC 1.21.3.* (oxidoreductase acting on X-H and Y-H to form an X-Y bond, with oxygen as acceptor) inhibitor that interferes with the action of reticuline oxidase (EC 1.21.3.3, previously EC 1.5.3.9).") AnnotationAssertion( "Wikipedia:Reticuline_oxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-reticuline:oxygen oxidoreductase (methylene-bridge-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-reticuline:oxygen oxidoreductase (methylene-bridge-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "BBE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "BBE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.3 (reticuline oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.21.3.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.3.9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.5.3.9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "berberine bridge enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "berberine bridge enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "berberine-bridge-forming enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "berberine-bridge-forming enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reticuline oxidase (EC 1.21.3.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reticuline oxidase (EC 1.21.3.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reticuline oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reticuline oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroprotoberberine synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroprotoberberine synthase inhibitors") AnnotationAssertion( "CHEBI:77110") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.21.3.3 (reticuline oxidase) inhibitor") SubClassOf( ) # Class: (EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of 3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase (EC 2.1.1.116).") AnnotationAssertion( "Wikipedia:3'-hydroxy-N-methyl-(S)-coclaurine_4'-O-methyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase (EC 2.1.1.116) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase (EC 2.1.1.116) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.116 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.116 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase inhibitors") AnnotationAssertion( "CHEBI:77111") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor") SubClassOf( ) # Class: (EC 2.7.11.10 (IkappaB kinase) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of IkappaB kinase (EC 2.7.11.10).") AnnotationAssertion( "Wikipedia:IkappaB_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:[IkappaB protein] phosphotransferase") AnnotationAssertion(Annotation( "ChEBI") "ATP:[IkappaB protein] phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CHUK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CHUK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.10 (IkappaB kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.10 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.10 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IKBKA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IKBKA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IKBKB inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IKBKB inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IKK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IKK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IKK-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IKK-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IKK-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IKK-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IkappaB kinase (EC 2.7.11.10) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IkappaB kinase (EC 2.7.11.10) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IkappaB kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IkappaB kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK12 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK12 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TANK-binding kinase 1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TANK-binding kinase 1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "TBK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "TBK1 inhibitors") AnnotationAssertion( "CHEBI:77113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.10 (IkappaB kinase) inhibitor") SubClassOf( ) # Class: (EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of (S)-tetrahydroprotoberberine N-methyltransferase (EC 2.1.1.122).") AnnotationAssertion( "Wikipedia:(S)-tetrahydroprotoberberine_N-methyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-tetrahydroprotoberberine N-methyltransferase (EC 2.1.1.122) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-tetrahydroprotoberberine N-methyltransferase (EC 2.1.1.122) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "(S)-tetrahydroprotoberberine N-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(S)-tetrahydroprotoberberine N-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.122 ((S)-tetrahydroprotoberberine N-methyltransferase) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.122 ((S)-tetrahydroprotoberberine N-methyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.122 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.122 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:(S)-7,8,13,14-tetrahydroprotoberberine cis-N-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:(S)-7,8,13,14-tetrahydroprotoberberine cis-N-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroprotoberberine cis-N-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tetrahydroprotoberberine cis-N-methyltransferase inhibitors") AnnotationAssertion( "CHEBI:77115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor") SubClassOf( ) # Class: (EC 3.5.5.* (hydrolase acting on C-N bonds in nitriles) inhibitor) AnnotationAssertion( "An EC 3.5.* (hydrolases acting on non-peptide C-N bonds) inhibitor that interferes with the action of any such enzyme acting on the C-N bond of nitriles (EC 3.5.5.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.* (hydrolase acting on C-N bonds in nitriles) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hydrolase acting on C-N bonds in nitriles (EC 3.5.5.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "hydrolase acting on C-N bonds in nitriles (EC 3.5.5.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inhibitor of hydrolases acting on C-N bonds in nitriles") AnnotationAssertion(Annotation( "ChEBI") "inhibitors of hydrolases acting on C-N bonds in nitriles") AnnotationAssertion( "CHEBI:77117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.5.* (hydrolase acting on C-N bonds in nitriles) inhibitor") SubClassOf( ) # Class: (EC 3.5.5.1 (nitrilase) inhibitor) AnnotationAssertion( "An EC 3.5.5.* (hydrolase acting on C-N bonds in nitriles) inhibitor that interferes with the action of nitrilase (EC 3.5.5.1).") AnnotationAssertion( "Wikipedia:Nitrilase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.1 (nitrilase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.5.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetonitrilase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetonitrilase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "benzonitrilase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "benzonitrilase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitrilase (EC 3.5.5.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitrilase (EC 3.5.5.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nitrile aminohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nitrile aminohydrolase inhibitors") AnnotationAssertion( "CHEBI:77118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.5.1 (nitrilase) inhibitor") SubClassOf( ) # Class: (EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of prostaglandin-E2 9-reductase (EC 1.1.1.189).") AnnotationAssertion( "Wikipedia:Prostaglandin-E2_9-reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dienoate:NADP(+) 9-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dienoate:NADP(+) 9-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "9-keto-prostaglandin E2 reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "9-keto-prostaglandin E2 reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "9-ketoprostaglandin reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "9-ketoprostaglandin reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.189 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.189 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGE-9-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGE-9-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGE2 9-oxoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGE2 9-oxoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGE2-9-OR inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGE2-9-OR inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGE2-9-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGE2-9-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 9-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 9-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin E 9-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin E 9-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin E2-9-oxoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin E2-9-oxoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-E2 9-reductase (EC 1.1.1.189) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-E2 9-reductase (EC 1.1.1.189) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reductase, 15-hydroxy-9-oxoprostaglandin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reductase, 15-hydroxy-9-oxoprostaglandin inhibitors") AnnotationAssertion( "CHEBI:77119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor") SubClassOf( ) # Class: (3-oxo-Delta(1),Delta(4)-steroid) AnnotationAssertion( "A 3-oxo-Delta(1) steroid containing an additional double bond between positions 4 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C19H25OR") AnnotationAssertion( "269.402") AnnotationAssertion( "269.19054") AnnotationAssertion( "C12(C=CC(C=C1CCC3C2CCC4(C3CCC4*)C)=O)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(1),Delta(4)-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo Delta(1),Delta(4)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1),Delta(4)-steroids") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1,4)-steroid") AnnotationAssertion(Annotation( "ChEBI") "3-oxo-Delta(1,4)-steroids") AnnotationAssertion(Annotation( "UniProt") "a 3-oxo-Delta(1,4)-steroid") AnnotationAssertion( "CHEBI:77166") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-oxo-Delta(1),Delta(4)-steroid") SubClassOf( ) SubClassOf( ) # Class: (chlorinated steroid) AnnotationAssertion( "A steroid which is substituted with one or more chlorine atoms in any position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "chlorinated steroids") AnnotationAssertion( "CHEBI:77175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chlorinated steroid") SubClassOf( ) SubClassOf( ) # Class: (histological dye) AnnotationAssertion( "A dye used in microscopic or electron microscopic examination of cells and tissues to give contrast and to highlight particular features of interest, such as nuclei and cytoplasm.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21756020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21838612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23901948") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "biological stain") AnnotationAssertion(Annotation( "ChEBI") "biological stains") AnnotationAssertion(Annotation( "ChEBI") "histological dyes") AnnotationAssertion(Annotation( "ChEBI") "histological stain") AnnotationAssertion(Annotation( "ChEBI") "histological stains") AnnotationAssertion( "CHEBI:77178") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "histological dye") SubClassOf( ) # Class: (crystal violet cation) AnnotationAssertion( "An iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H30N3") AnnotationAssertion( "InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1") AnnotationAssertion( "LGLFFNDHMLKUMI-UHFFFAOYSA-N") AnnotationAssertion( "372.52530") AnnotationAssertion( "372.24342") AnnotationAssertion( "CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7438-46-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4138") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1892148") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{bis[4-(dimethylamino)phenyl]methylene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "crystal violet carbocation") AnnotationAssertion(Annotation( "ChemIDplus") "crystal violet ion(1)") AnnotationAssertion(Annotation( "ChEBI") "crystal violet(1+)") AnnotationAssertion(Annotation( "ChEBI") "gentian violet carbocation") AnnotationAssertion(Annotation( "ChemIDplus") "gentian violet cation") AnnotationAssertion(Annotation( "ChEBI") "gentian violet(1+)") AnnotationAssertion( "CHEBI:77181") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crystal violet cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food colouring) AnnotationAssertion( "A food additive that imparts colour to food. In European countries, E-numbers for permitted food colours are from E 100 to E 199, divided into yellows (E 100-109), oranges (E 110-119), reds (E 120-129), blues and violets (E 130-139), greens (E 140-149), browns and blacks (E 150-159), and others (E 160-199).") AnnotationAssertion( "Wikipedia:Food_coloring") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food coloring") AnnotationAssertion(Annotation( "ChEBI") "food colorings") AnnotationAssertion(Annotation( "ChEBI") "food colourings") AnnotationAssertion( "CHEBI:77182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food colouring") SubClassOf( ) # Class: (EC 2.7.1.33 (pantothenate kinase) inhibitor) AnnotationAssertion( "An EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor that interferes with the action of pantothenate kinase (EC 2.7.1.33).") AnnotationAssertion( "Wikipedia:Pantothenate_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:(R)-pantothenate 4'-phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:(R)-pantothenate 4'-phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:pantothenate 4'-phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:pantothenate 4'-phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "D-pantothenate kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-pantothenate kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.33 (pantothenate kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.33 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.33 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pantothenate kinase (EC 2.7.1.33) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pantothenate kinase (EC 2.7.1.33) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pantothenate kinase (phosphorylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pantothenate kinase (phosphorylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pantothenic acid kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pantothenic acid kinase inhibitors") AnnotationAssertion( "CHEBI:77194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.1.33 (pantothenate kinase) inhibitor") SubClassOf( ) # Class: (EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor) AnnotationAssertion( "An EC 3.4.24.* (metalloendopeptidase) inhibitor that interferes with the action of anthrax lethal factor endopeptidase (EC 3.4.24.83).") AnnotationAssertion( "Wikipedia:Anthrax_lethal_factor_endopeptidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.83 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.83 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "anthrax lethal factor endopeptidase (EC 3.4.24.83) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "anthrax lethal factor endopeptidase (EC 3.4.24.83) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lethal toxin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lethal toxin inhibitors") AnnotationAssertion( "CHEBI:77255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor") SubClassOf( ) # Class: (octreotide) AnnotationAssertion( "0") AnnotationAssertion( "C49H66N10O10S2") AnnotationAssertion( "C49H66N10O10S2.2C2H4O2") AnnotationAssertion( "InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39?,40+,41+,42+/m1/s1") AnnotationAssertion( "DEQANNDTNATYII-FLDZURHUSA-N") AnnotationAssertion( "1019.24174") AnnotationAssertion( "[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7246145") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83150-76-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83150-76-9") AnnotationAssertion( "DrugBank:DB00104") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1980") AnnotationAssertion( "HMDB:HMDB0014262") AnnotationAssertion( "KEGG:C07306") AnnotationAssertion( "KEGG:D00442") AnnotationAssertion( "PDB:1SOC") AnnotationAssertion( "Patent:EP29579") AnnotationAssertion( "Patent:US4395403") AnnotationAssertion( "Wikipedia:Octreotide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octreotide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L- threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L- cysteinamide cyclic (2->7)-disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-L-threoninol cyclic (2-7)-disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-L-cysteinamide cyclic (2->7)-disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "Longastatin") AnnotationAssertion(Annotation( "DrugCentral") "SMS-201-995") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "octreotida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "octreotide") AnnotationAssertion(Annotation( "DrugCentral") "octreotide acetate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "octreotidum") AnnotationAssertion(Annotation( "DrugCentral") "sandostatine") AnnotationAssertion( "CHEBI:7726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octreotide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole) AnnotationAssertion( "A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3O3S") AnnotationAssertion( "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)") AnnotationAssertion( "SUBDBMMJDZJVOS-UHFFFAOYSA-N") AnnotationAssertion( "345.41600") AnnotationAssertion( "345.11471") AnnotationAssertion( "COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73590-58-6") AnnotationAssertion( "KEGG:C07324") AnnotationAssertion( "KEGG:D00455") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-omeprazole) AnnotationAssertion( "A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has R configuration at the sulfur atom.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3O3S") AnnotationAssertion( "InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1") AnnotationAssertion( "SUBDBMMJDZJVOS-XMMPIXPASA-N") AnnotationAssertion( "345.41600") AnnotationAssertion( "345.11471") AnnotationAssertion( "COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C") AnnotationAssertion(Annotation( "Reaxys") "CAS:119141-89-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20685482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22344845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22549736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23435615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23629159") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7798294") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methoxy-2-{(R)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-omeprazole") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-omeprazole") AnnotationAssertion( "CHEBI:77262") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-omeprazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (esomeprazole(1-)) AnnotationAssertion( "An organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole.") AnnotationAssertion( "-1") AnnotationAssertion( "C17H18N3O3S") AnnotationAssertion( "InChI=1S/C17H18N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3/q-1/t24-/m0/s1") AnnotationAssertion( "MZXXONIZWOBROX-DEOSSOPVSA-N") AnnotationAssertion( "344.40900") AnnotationAssertion( "344.10744") AnnotationAssertion( "COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77264") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "esomeprazole(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole) AnnotationAssertion( "An imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2S") AnnotationAssertion( "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2") AnnotationAssertion( "HLFSDGLLUJUHTE-UHFFFAOYSA-N") AnnotationAssertion( "204.29100") AnnotationAssertion( "204.07212") AnnotationAssertion( "C1CN2CC(N=C2S1)c1ccccc1") AnnotationAssertion( "LINCS:LSM-1579") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77278") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexamisole) AnnotationAssertion( "A 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C11H12N2S") AnnotationAssertion( "InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1") AnnotationAssertion( "HLFSDGLLUJUHTE-JTQLQIEISA-N") AnnotationAssertion( "204.29100") AnnotationAssertion( "204.07212") AnnotationAssertion( "C1CN2C[C@H](N=C2S1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14769-74-5") AnnotationAssertion( "KEGG:D03708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:189006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22337783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:669135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7454609") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5267119") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole") AnnotationAssertion(Annotation( "ChEBI") "(+)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-tetramisole") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-(+)-tetramisole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexamisol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexamisole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexamisolum") AnnotationAssertion( "CHEBI:77282") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexamisole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cardioprotective agent) AnnotationAssertion( "Any protective agent that is able to prevent damage to the heart.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cardioprotective agents") AnnotationAssertion( "CHEBI:77307") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardioprotective agent") SubClassOf( ) # Class: (ofloxacin) AnnotationAssertion( "A racemate comprising equimolar amounts of levofloxacin and dextrofloxacin. It is a synthetic fluoroquinolone antibacterial agent which inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication.") AnnotationAssertion( "0") AnnotationAssertion( "C18H20FN3O4") AnnotationAssertion( "361.373") AnnotationAssertion( "361.14378") AnnotationAssertion( "CHEBI:100146") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82419-36-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82419-36-1") AnnotationAssertion( "DrugBank:DB01165") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1981") AnnotationAssertion( "HMDB:HMDB0015296") AnnotationAssertion( "KEGG:C07321") AnnotationAssertion( "KEGG:D00453") AnnotationAssertion( "LINCS:LSM-4370") AnnotationAssertion( "MetaCyc:CPD-12843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11710934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11903499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12827054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15008519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15557076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16669862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1804789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19646516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24497308") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24550337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3469159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3546152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35897550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36004580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36228398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36268299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6960805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7884650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9228220") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3657947") AnnotationAssertion( "VSDB:1898") AnnotationAssertion( "Wikipedia:Ofloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-ofloxacin") AnnotationAssertion(Annotation( "IUPAC") "(3RS)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL 8280") AnnotationAssertion(Annotation( "ChemIDplus") "DL-8280") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Exocin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Floxin") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Gailuoxian") AnnotationAssertion(Annotation( "DrugBank") "HOE 280") AnnotationAssertion(Annotation( "DrugBank") "HOE-280") AnnotationAssertion(Annotation( "KEGG_DRUG") "OFLX") AnnotationAssertion(Annotation( "ChemIDplus") "ORF 18489") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ocuflox") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Oxaldin") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Prifloxcin") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Prifloxin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tarivid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Visiren") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ofloxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ofloxacine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ofloxacino") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ofloxacinum") AnnotationAssertion(Annotation( "ChEBI") "rac-8-fluoro-3-methyl-9-(4-methyl-piperazin-1-yl)-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "rac-ofloxacin") AnnotationAssertion(Annotation( "ChEBI") "racemic ofloxacin") AnnotationAssertion( "CHEBI:7731") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ofloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosuvastatin(1-)) AnnotationAssertion( "A hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H27FN3O6S") AnnotationAssertion( "InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/p-1/b10-9+/t16-,17-/m1/s1") AnnotationAssertion( "BPRHUIZQVSMCRT-VEUZHWNKSA-M") AnnotationAssertion( "480.53000") AnnotationAssertion( "480.16101") AnnotationAssertion( "CC(C)c1nc(nc(-c2ccc(F)cc2)c1\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rosuvastatin anion") AnnotationAssertion( "CHEBI:77313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosuvastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spectinomycin(2+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino groups of spectinomycin.") AnnotationAssertion( "+2") AnnotationAssertion( "C14H26N2O7") AnnotationAssertion( "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+2/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1") AnnotationAssertion( "UNFWWIHTNXNPBV-WXKVUWSESA-P") AnnotationAssertion( "334.36430") AnnotationAssertion( "334.17290") AnnotationAssertion( "C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-N,N',2-trimethyl-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxine-6,8-diaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "spectinomycin dication") AnnotationAssertion( "CHEBI:77315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spectinomycin(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pregnane X receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates a pregnane X receptor.") AnnotationAssertion( "Wikipedia:Pregnane_X_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PXR agonist") AnnotationAssertion(Annotation( "ChEBI") "PXR agonists") AnnotationAssertion(Annotation( "ChEBI") "pregnane X receptor agonists") AnnotationAssertion( "CHEBI:77318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pregnane X receptor agonist") SubClassOf( ) # Class: (olanzapine) AnnotationAssertion( "A benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N4S") AnnotationAssertion( "InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3") AnnotationAssertion( "KVWDHTXUZHCGIO-UHFFFAOYSA-N") AnnotationAssertion( "312.434") AnnotationAssertion( "312.14087") AnnotationAssertion( "N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:132539-06-1") AnnotationAssertion( "DrugBank:DB00334") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1982") AnnotationAssertion( "KEGG:C07322") AnnotationAssertion( "KEGG:D00454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18022155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18504690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18792627") AnnotationAssertion( "Patent:EP454436") AnnotationAssertion( "Patent:US5229382") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7655141") AnnotationAssertion( "Wikipedia:Olanzapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Olanzapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zyprexa") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "olanzapina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "olanzapine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "olanzapinum") AnnotationAssertion( "CHEBI:7735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olanzapine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etidronic acid(2-)) AnnotationAssertion( "An organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3.") AnnotationAssertion( "-2") AnnotationAssertion( "C2H6O7P2") AnnotationAssertion( "InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2") AnnotationAssertion( "DBVJJBKOTRCVKF-UHFFFAOYSA-L") AnnotationAssertion( "204.01350") AnnotationAssertion( "203.95997") AnnotationAssertion( "CC(O)(P(O)([O-])=O)P(O)([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3592055") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "etidronic acid dianion") AnnotationAssertion(Annotation( "ChEBI") "hydroxyethylidenebisphosphonate") AnnotationAssertion( "CHEBI:77356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etidronic acid(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1,1-bis(phosphonic acid)) AnnotationAssertion( "Any member of the class of phosphonic acids in which a carbon atom is directly attached to two phosphonic acid groups. They are analogues of pyrophosphates (with the central oxygen atom replaced by a carbon atom) and like pyrophosphates they tend to have a strong affinity for bone, so are frequently used for their antiresorptive and hypocalcaemic properties.") AnnotationAssertion( "0") AnnotationAssertion( "CH4O6P2R2") AnnotationAssertion( "173.98640") AnnotationAssertion( "173.94831") AnnotationAssertion( "OP(O)(=O)C([*])([*])P(O)(O)=O") AnnotationAssertion( "Wikipedia:Bisphosphonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,1-bis(phosphonic acid)s") AnnotationAssertion(Annotation( "ChEBI") "1,1-diphosphonate") AnnotationAssertion(Annotation( "ChEBI") "1,1-diphosphonates") AnnotationAssertion(Annotation( "ChEBI") "1,1-diphosphonic acid") AnnotationAssertion(Annotation( "ChEBI") "1,1-diphosphonic acids") AnnotationAssertion(Annotation( "ChEBI") "bis(phosphonic acid)") AnnotationAssertion(Annotation( "ChEBI") "bis(phosphonic acid)s") AnnotationAssertion(Annotation( "ChEBI") "bisphosphonate") AnnotationAssertion(Annotation( "ChEBI") "bisphosphonates") AnnotationAssertion(Annotation( "ChEBI") "diphosphonic acid") AnnotationAssertion( "CHEBI:77383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,1-bis(phosphonic acid)") SubClassOf( ) # Class: (tripalmitin) AnnotationAssertion( "A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid.") AnnotationAssertion( "0") AnnotationAssertion( "C51H98O6") AnnotationAssertion( "InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3") AnnotationAssertion( "PVNIQBQSYATKKL-UHFFFAOYSA-N") AnnotationAssertion( "807.32020") AnnotationAssertion( "806.73634") AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1811188") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:555-44-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:555-44-2") AnnotationAssertion( "HMDB:HMDB0005356") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGL03010001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21740098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22360498") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1811188") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triyl trihexadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-Propanetriol trihexadecanoate") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3-propanetriyl trihexadecanoate") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2,3-trihexadecanoylglycerol") AnnotationAssertion(Annotation( "HMDB") "Glycerin tripalmitate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Glycerol tripalmitate") AnnotationAssertion(Annotation( "HMDB") "Glyceryl trihexadecanoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Glyceryl tripalmitate") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecanoic acid, 1,2,3-propanetriyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Palmitic acid triglycerin ester") AnnotationAssertion(Annotation( "ChemIDplus") "Palmitic triglyceride") AnnotationAssertion(Annotation( "SUBMITTER") "TG 16:0/16:0/16:0") AnnotationAssertion(Annotation( "LIPID_MAPS") "TG(16:0/16:0/16:0)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Triglyceryl palmitate") AnnotationAssertion(Annotation( "UniProt") "trihexadecanoylglycerol") AnnotationAssertion(Annotation( "SUBMITTER") "tripalmitoylglycerol") AnnotationAssertion( "CHEBI:77393") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tripalmitin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain primary fatty alcohol) AnnotationAssertion( "A long-chain fatty alcohol in which the hydroxy group is attached to a methylene (CH2) group.") AnnotationAssertion( "0") AnnotationAssertion( "CH3OR") AnnotationAssertion( "31.034") AnnotationAssertion( "31.01839") AnnotationAssertion( "OC[*]") AnnotationAssertion(Annotation( "ChEBI") "long-chain primary fatty alcohol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-methylene long chain fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "RCH2OH") AnnotationAssertion(Annotation( "UniProt") "a long-chain primary fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "alpha-methylene long chain fatty alcohol") AnnotationAssertion(Annotation( "ChEBI") "long-chain primary fatty alcohols") AnnotationAssertion( "CHEBI:77396") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain primary fatty alcohol") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile) AnnotationAssertion( "A nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3") AnnotationAssertion( "WSEQXVZVJXJVFP-UHFFFAOYSA-N") AnnotationAssertion( "324.39190") AnnotationAssertion( "324.16379") AnnotationAssertion( "CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59729-33-8") AnnotationAssertion( "KEGG:C07572") AnnotationAssertion( "KEGG:D07704") AnnotationAssertion( "LINCS:LSM-1585") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate) AnnotationAssertion( "A propanoate ester that is propyl propanoate substituted by a benzyl and phenyl group at position 1, a methyl group at position 2 and a dimethylamino group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29NO2") AnnotationAssertion( "InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3") AnnotationAssertion( "XLMALTXPSGQGBX-UHFFFAOYSA-N") AnnotationAssertion( "339.47120") AnnotationAssertion( "339.21983") AnnotationAssertion( "CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77401") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate") SubClassOf( ) SubClassOf( ) # Class: (EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor) AnnotationAssertion( "An EC 1.8.1.* (oxidoreductase acting on sulfur group of donors, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of trypanothione-disulfide reductase (EC 1.8.1.12).") AnnotationAssertion( "Wikipedia:Trypanothione-disulfide_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.12 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.8.1.12 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "N(1),N(8)-bis(glutathionyl)spermidine reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N(1),N(8)-bis(glutathionyl)spermidine reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH2:trypanothione oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH2:trypanothione oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH:trypanothione oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH:trypanothione oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "trypanothione reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "trypanothione reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "trypanothione-disulfide reductase (EC 1.8.1.12) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "trypanothione-disulfide reductase (EC 1.8.1.12) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "trypanothione:NADP(+) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "trypanothione:NADP(+) oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:77402") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor") SubClassOf( ) # Class: ((R)-citalopram(1+)) AnnotationAssertion( "A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of (R)-citalopram.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H22FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m1/s1") AnnotationAssertion( "WSEQXVZVJXJVFP-HXUWFJFHSA-O") AnnotationAssertion( "325.39930") AnnotationAssertion( "325.17107") AnnotationAssertion( "C[NH+](C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1R)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-citalopram(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (escitalopram(1+)) AnnotationAssertion( "A 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H22FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m0/s1") AnnotationAssertion( "WSEQXVZVJXJVFP-FQEVSTJZSA-O") AnnotationAssertion( "325.39930") AnnotationAssertion( "325.17107") AnnotationAssertion( "C[NH+](C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-citalopram(1+)") AnnotationAssertion( "CHEBI:77406") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "escitalopram(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H22FN2O") AnnotationAssertion( "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1") AnnotationAssertion( "WSEQXVZVJXJVFP-UHFFFAOYSA-O") AnnotationAssertion( "325.39930") AnnotationAssertion( "325.17107") AnnotationAssertion( "C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77408") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetradecan-1-ol) AnnotationAssertion( "A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C14H30O") AnnotationAssertion( "InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3") AnnotationAssertion( "HLZKNKRTKFSKGZ-UHFFFAOYSA-N") AnnotationAssertion( "214.38740") AnnotationAssertion( "214.22967") AnnotationAssertion( "CCCCCCCCCCCCCCO") AnnotationAssertion( "BPDB:2124") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:112-72-1") AnnotationAssertion( "HMDB:HMDB0011638") AnnotationAssertion( "KNApSAcK:C00032309") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA05000041") AnnotationAssertion( "MetaCyc:CPD-7875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16050993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16099484") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17101015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17470028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19563290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21970810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27622757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29180361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29450150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29524598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30652935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3180775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31870865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36240575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36416567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36432063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5577442") AnnotationAssertion( "PPDB:2124") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1742652") AnnotationAssertion( "Wikipedia:1-Tetradecanol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetradecan-1-ol") AnnotationAssertion(Annotation( "UniProt") "tetradecan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-hydroxytetradecane") AnnotationAssertion(Annotation( "HMDB") "1-tetradecanol") AnnotationAssertion(Annotation( "HMDB") "1-tetradecyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "myristic alcohol") AnnotationAssertion(Annotation( "HMDB") "myristyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tetradecan-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tetradecanol") AnnotationAssertion(Annotation( "ChemIDplus") "n-tetradecanol-1") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "n-tetradecyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tetradecanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "tetradecanol-1") AnnotationAssertion(Annotation( "HMDB") "tetradecyl alcohol") AnnotationAssertion( "CHEBI:77417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecan-1-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.188 (prostaglandin-F synthase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of prostaglandin-F synthase (EC 1.1.1.188).") AnnotationAssertion( "Wikipedia:Prostaglandin-F_synthase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dienoate:NADP(+) 11-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(5Z,13E)-(15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dienoate:NADP(+) 11-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.188 (prostaglandin-F synthase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.188 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.188 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NADPH-dependent prostaglandin D2 11-keto reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NADPH-dependent prostaglandin D2 11-keto reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGD2 11-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGD2 11-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGF synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGF synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PGF2alpha synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PGF2alpha synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 11-keto reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 11-keto reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 11-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin 11-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin D2-ketoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin D2-ketoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin F synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin F synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin F synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin F synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-D2 11-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "prostaglandin-D2 11-reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "reductase, 15-hydroxy-11-oxoprostaglandin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "reductase, 15-hydroxy-11-oxoprostaglandin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "synthetase, prostaglandin F2alpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "synthetase, prostaglandin F2alpha inhibitors") AnnotationAssertion( "CHEBI:77425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.188 (prostaglandin-F synthase) inhibitor") SubClassOf( ) # Class: (1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide) AnnotationAssertion( "A piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline.") AnnotationAssertion( "0") AnnotationAssertion( "C18H28N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)") AnnotationAssertion( "LEBVLXFERQHONN-UHFFFAOYSA-N") AnnotationAssertion( "288.42770") AnnotationAssertion( "288.22016") AnnotationAssertion( "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38396-39-3") AnnotationAssertion( "KEGG:C07529") AnnotationAssertion( "KEGG:D07552") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DL-Bupivacaine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Marcaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bupivacaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bupivacainum") AnnotationAssertion( "CHEBI:77431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dicarboxylic acid monoamide(1-)) AnnotationAssertion( "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any dicarboxylic acid monoamide; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2NO3R") AnnotationAssertion( "88.042") AnnotationAssertion( "88.00347") AnnotationAssertion( "NC(=O)[*]C([O-])=O") AnnotationAssertion( "MetaCyc:DICARBOXYLIC-ACID-MONOAMIDES") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a monoamide of a dicarboxylate") AnnotationAssertion( "CHEBI:77450") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dicarboxylic acid monoamide(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bupivacaine(1+)) AnnotationAssertion( "A racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+).") AnnotationAssertion( "+1") AnnotationAssertion( "C18H29N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1") AnnotationAssertion( "LEBVLXFERQHONN-UHFFFAOYSA-O") AnnotationAssertion( "289.43510") AnnotationAssertion( "289.22744") AnnotationAssertion( "CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bupivacaine cation") AnnotationAssertion( "CHEBI:77455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bupivacaine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium) AnnotationAssertion( "An organic cation that is the conjugate acid of 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide, obtained by protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H29N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1") AnnotationAssertion( "LEBVLXFERQHONN-UHFFFAOYSA-O") AnnotationAssertion( "289.43510") AnnotationAssertion( "289.22744") AnnotationAssertion( "CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (levobupivacaine(1+)) AnnotationAssertion( "The (S)-(-)-enantiomer of bupivacaine(1+).") AnnotationAssertion( "+1") AnnotationAssertion( "C18H29N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1") AnnotationAssertion( "LEBVLXFERQHONN-INIZCTEOSA-O") AnnotationAssertion( "289.43510") AnnotationAssertion( "289.22744") AnnotationAssertion( "CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "levobupivacaine cation") AnnotationAssertion( "CHEBI:77458") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "levobupivacaine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextrobupivacaine(1+)) AnnotationAssertion( "The (R)-(+)-enantiomer of bupivacaine(1+).") AnnotationAssertion( "+1") AnnotationAssertion( "C18H29N2O") AnnotationAssertion( "InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m1/s1") AnnotationAssertion( "LEBVLXFERQHONN-MRXNPFEDSA-O") AnnotationAssertion( "289.43510") AnnotationAssertion( "289.22744") AnnotationAssertion( "CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dextrobupivacaine cation") AnnotationAssertion( "CHEBI:77459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextrobupivacaine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.1.1.25 (shikimate dehydrogenase) inhibitor) AnnotationAssertion( "An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of shikimate dehydrogenase (EC 1.1.1.25).") AnnotationAssertion( "Wikipedia:Shikimate_dehydrogenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-dehydroshikimate reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5-dehydroshikimate reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "5-dehydroshikimic reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "5-dehydroshikimic reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AroE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AroE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DHS reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DHS reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.25 (shikimate dehydrogenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.25 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.1.1.25 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "dehydroshikimic reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "dehydroshikimic reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate 5-dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate 5-dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate dehydrogenase (EC 1.1.1.25) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate dehydrogenase (EC 1.1.1.25) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate dehydrogenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate dehydrogenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) 3-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) 3-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) 5-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) 5-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "shikimate:NADP(+) oxidoreductase inhibitors") AnnotationAssertion( "CHEBI:77484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.1.1.25 (shikimate dehydrogenase) inhibitor") SubClassOf( ) # Class: (bradykinin receptor agonist) AnnotationAssertion( "An agonist that binds to and activates bradykinin receptors") AnnotationAssertion( "Wikipedia:Bradykinin_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bradykinin receptor agonists") AnnotationAssertion( "CHEBI:77495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bradykinin receptor agonist") SubClassOf( ) # Class: (bradykinin receptor B2 agonist) AnnotationAssertion( "A bradykinin agonist that binds to and activates bradykinin B2 receptors.") AnnotationAssertion( "Wikipedia:Bradykinin_receptor_B2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "B2 receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "B2 receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "B2R agonist") AnnotationAssertion(Annotation( "ChEBI") "B2R agonists") AnnotationAssertion(Annotation( "ChEBI") "bradykinin receptor B2 agonists") AnnotationAssertion( "CHEBI:77496") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bradykinin receptor B2 agonist") SubClassOf( ) # Class: (2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate) AnnotationAssertion( "A carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO5") AnnotationAssertion( "InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)") AnnotationAssertion( "GNXFOGHNGIVQEH-UHFFFAOYSA-N") AnnotationAssertion( "241.24050") AnnotationAssertion( "241.09502") AnnotationAssertion( "COc1ccccc1OCC(O)COC(N)=O") AnnotationAssertion( "LINCS:LSM-1453") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77498") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-methocarbamol) AnnotationAssertion( "A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has R configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO5") AnnotationAssertion( "InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m1/s1") AnnotationAssertion( "GNXFOGHNGIVQEH-MRVPVSSYSA-N") AnnotationAssertion( "241.24050") AnnotationAssertion( "241.09502") AnnotationAssertion( "COc1ccccc1OC[C@@H](O)COC(N)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10467962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1491037") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8321992") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-methocarbamol") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-methocarbamol") AnnotationAssertion(Annotation( "ChEBI") "(R)-1-carbamoyloxy-2-hydroxy-3-(2-methoxyphenoxy)propane") AnnotationAssertion( "CHEBI:77501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-methocarbamol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-methocarbamol) AnnotationAssertion( "A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO5") AnnotationAssertion( "InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1") AnnotationAssertion( "GNXFOGHNGIVQEH-QMMMGPOBSA-N") AnnotationAssertion( "241.24050") AnnotationAssertion( "241.09502") AnnotationAssertion( "COc1ccccc1OC[C@H](O)COC(N)=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10467962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1491037") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8321991") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-methocarbamol") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-methocarbamol") AnnotationAssertion(Annotation( "ChEBI") "(S)-1-carbamoyloxy-2-hydroxy-3-(2-methoxyphenoxy)propane") AnnotationAssertion( "CHEBI:77502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-methocarbamol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thermal degradation product) AnnotationAssertion( "Any product obtained as a result of thermally induced non-enzymatic degradation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "thermal artefact") AnnotationAssertion(Annotation( "ChEBI") "thermal artefacts") AnnotationAssertion(Annotation( "ChEBI") "thermal degradation products") AnnotationAssertion( "CHEBI:77521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thermal degradation product") SubClassOf( ) # Class: (Maillard reaction product) AnnotationAssertion( "Any thermal degradation product obtained as a result of a chemical reaction between an amino acid and a reducing sugar (Maillard reaction, a non-enzymatic browning procedure that usually imparts flavour to starch-based food products).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23588491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23612540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24246231") AnnotationAssertion( "Wikipedia:Maillard_reaction") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Maillard product") AnnotationAssertion(Annotation( "ChEBI") "Maillard products") AnnotationAssertion(Annotation( "ChEBI") "maillard reaction products") AnnotationAssertion( "CHEBI:77523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Maillard reaction product") SubClassOf( ) # Class: (ent-crizotinib) AnnotationAssertion( "A 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that is the (S)-enantiomer of crizotinib.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22Cl2FN5O") AnnotationAssertion( "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1") AnnotationAssertion( "KTEIFNKAUNYNJU-LBPRGKRZSA-N") AnnotationAssertion( "450.33700") AnnotationAssertion( "449.11854") AnnotationAssertion( "C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23379227") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-crizotinib") AnnotationAssertion( "CHEBI:77555") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-crizotinib") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine) AnnotationAssertion( "A pyrazolylpiperidine that consists of 4-(pyrazol-1-yl)piperidine carrying a 2-amino-3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-5-yl group at the 4-position of the pyrazole ring.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22Cl2FN5O") AnnotationAssertion( "InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)") AnnotationAssertion( "KTEIFNKAUNYNJU-UHFFFAOYSA-N") AnnotationAssertion( "450.33700") AnnotationAssertion( "449.11854") AnnotationAssertion( "CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77562") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (eugeroic) AnnotationAssertion( "A phsychotropic drug that improves wakefulness and alertness, and reduces tiredness, drowsiness, and the need for sleep. Eugeroics are relatively non-addictive and are used in the treatment of narcolepsy and other sleep disorders.") AnnotationAssertion( "Wikipedia:Wakefulness-promoting_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eugeroics") AnnotationAssertion(Annotation( "ChEBI") "vigilance promoting agent") AnnotationAssertion(Annotation( "ChEBI") "vigilance promoting agents") AnnotationAssertion(Annotation( "ChEBI") "vigilance promoting drug") AnnotationAssertion(Annotation( "ChEBI") "vigilance promoting drugs") AnnotationAssertion(Annotation( "ChEBI") "vigilance-promoting agent") AnnotationAssertion(Annotation( "ChEBI") "vigilance-promoting agents") AnnotationAssertion(Annotation( "ChEBI") "vigilance-promoting drug") AnnotationAssertion(Annotation( "ChEBI") "vigilance-promoting drugs") AnnotationAssertion(Annotation( "ChEBI") "wake-promoting agent") AnnotationAssertion(Annotation( "ChEBI") "wake-promoting agents") AnnotationAssertion(Annotation( "ChEBI") "wake-promoting drug") AnnotationAssertion(Annotation( "ChEBI") "wake-promoting drugs") AnnotationAssertion(Annotation( "ChEBI") "wakefulness-promoting agent") AnnotationAssertion(Annotation( "ChEBI") "wakefulness-promoting agents") AnnotationAssertion(Annotation( "ChEBI") "wakefulness-promoting drug") AnnotationAssertion(Annotation( "ChEBI") "wakefulness-promoting drugs") AnnotationAssertion( "CHEBI:77567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eugeroic") SubClassOf( ) # Class: (trovafloxacin(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H16F3N4O3") AnnotationAssertion( "InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/p+1/t10-,11+,16+") AnnotationAssertion( "WVPSKSLAZQPAKQ-CDMJZVDBSA-O") AnnotationAssertion( "417.36070") AnnotationAssertion( "417.11690") AnnotationAssertion( "[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,5S,6s)-3-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trovafloxacin cation") AnnotationAssertion( "CHEBI:77569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trovafloxacin(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropisetron(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H21N2O2") AnnotationAssertion( "InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+") AnnotationAssertion( "ZNRGQMMCGHDTEI-ITGUQSILSA-O") AnnotationAssertion( "285.36030") AnnotationAssertion( "285.15975") AnnotationAssertion( "C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo,8-syn)-3-[(1H-indol-3-ylcarbonyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tropisetron cation") AnnotationAssertion( "CHEBI:77571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropisetron(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tranilast) AnnotationAssertion( "An amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H17NO5") AnnotationAssertion( "InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+") AnnotationAssertion( "NZHGWWWHIYHZNX-CSKARUKUSA-N") AnnotationAssertion( "327.33130") AnnotationAssertion( "327.11067") AnnotationAssertion( "COc1ccc(\\C=C\\C(=O)Nc2ccccc2C(O)=O)cc1OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53902-12-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:53902-12-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2714") AnnotationAssertion( "KEGG:D02027") AnnotationAssertion( "PDBeChem:D27") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22753703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23121382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23363021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23679559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23694807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23715805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23821545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23977380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24055688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24092987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24143895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24157455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24374452") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24377619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24384948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24420060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24448965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24475260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24476069") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3085768") AnnotationAssertion( "Wikipedia:Tranilast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MK 341") AnnotationAssertion(Annotation( "ChemIDplus") "MK-341") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3,4-Dimethoxycinnamoyl)anthranilic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Rizaben") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tranilast") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tranilast") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tranilastum") AnnotationAssertion( "CHEBI:77572") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tranilast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[(diphenylmethyl)sulfinyl]acetamide) AnnotationAssertion( "A sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO2S") AnnotationAssertion( "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)") AnnotationAssertion( "YFGHCGITMMYXAQ-UHFFFAOYSA-N") AnnotationAssertion( "273.35000") AnnotationAssertion( "273.08235") AnnotationAssertion( "NC(=O)CS(=O)C(c1ccccc1)c1ccccc1") AnnotationAssertion( "LINCS:LSM-1343") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(diphenylmethyl)sulfinyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77585") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[(diphenylmethyl)sulfinyl]acetamide") SubClassOf( ) SubClassOf( ) # Class: (armodafinil) AnnotationAssertion( "A 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO2S") AnnotationAssertion( "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1") AnnotationAssertion( "YFGHCGITMMYXAQ-LJQANCHMSA-N") AnnotationAssertion( "273.35000") AnnotationAssertion( "273.08235") AnnotationAssertion( "NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112111-43-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:112111-43-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4501") AnnotationAssertion( "KEGG:D03215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19663523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19689169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20697340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20816042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21427431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22039290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22128728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22210169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22803602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22917711") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22967783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23251870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23983964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122734") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9767970") AnnotationAssertion( "Wikipedia:Armodafinil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(R)-(diphenylmethyl)sulfinyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-modafinil") AnnotationAssertion(Annotation( "ChEBI") "(-)-modafinil") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-modafinil") AnnotationAssertion(Annotation( "ChEBI") "(R)-modafinil") AnnotationAssertion(Annotation( "ChemIDplus") "CEP 10953") AnnotationAssertion(Annotation( "ChemIDplus") "CEP-10953") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Nuvigil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "armodafinil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "armodafinilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "armodafinilum") AnnotationAssertion( "CHEBI:77590") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "armodafinil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-modafinil) AnnotationAssertion( "A 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals.") AnnotationAssertion( "0") AnnotationAssertion( "C15H15NO2S") AnnotationAssertion( "InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m0/s1") AnnotationAssertion( "YFGHCGITMMYXAQ-IBGZPJMESA-N") AnnotationAssertion( "273.35000") AnnotationAssertion( "273.08235") AnnotationAssertion( "NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22210169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537794") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9767971") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(S)-(diphenylmethyl)sulfinyl]acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-modafinil") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-modafinil") AnnotationAssertion( "CHEBI:77591") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-modafinil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((3R,5S)-fluvastatin(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H25FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m1/s1") AnnotationAssertion( "FJLGEFLZQAZZCD-MCBHFWOFSA-M") AnnotationAssertion( "410.45860") AnnotationAssertion( "410.17731") AnnotationAssertion( "CC(C)n1c(\\C=C\\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(3R,5S)-fluvastatin(1-)") AnnotationAssertion(Annotation( "ChEBI") "(+)-fluvastatin(1-)") AnnotationAssertion(Annotation( "ChEBI") "(3R,5S)-(+)-fluvastatin(1-)") AnnotationAssertion( "CHEBI:77600") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3R,5S)-fluvastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((3S,5R)-fluvastatin(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3S,5R)-fluvastatin.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H25FNO4") AnnotationAssertion( "InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1") AnnotationAssertion( "FJLGEFLZQAZZCD-JUFISIKESA-M") AnnotationAssertion( "410.45860") AnnotationAssertion( "410.17731") AnnotationAssertion( "CC(C)n1c(\\C=C\\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(3S,5R)-fluvastatin(1-)") AnnotationAssertion(Annotation( "ChEBI") "(-)-fluvastatin(1-)") AnnotationAssertion(Annotation( "ChEBI") "(3S,5R)-(-)-fluvastatin(1-)") AnnotationAssertion( "CHEBI:77601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(3S,5R)-fluvastatin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (loop diuretic) AnnotationAssertion( "A diuretic that acts on the ascending loop of Henle in the kidney.") AnnotationAssertion( "Wikipedia:Loop_diuretic") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "loop diuretics") AnnotationAssertion( "CHEBI:77608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loop diuretic") SubClassOf( ) # Class: (terbinafine(1+)) AnnotationAssertion( "An organic cation that is the conjugate acid of terbinafine, obtained by protonation of the amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H26N") AnnotationAssertion( "InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+") AnnotationAssertion( "DOMXUEMWDBAQBQ-WEVVVXLNSA-O") AnnotationAssertion( "292.43730") AnnotationAssertion( "292.20598") AnnotationAssertion( "C[NH+](C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "terbinafine cation") AnnotationAssertion( "CHEBI:77615") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terbinafine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (calcium phosphate) AnnotationAssertion( "A calcium salt composed of calcium and phosphate/diphosphate ions; present in milk and used for the mineralisation of calcified tissues.") AnnotationAssertion( "DrugBank:DBSALT002430") AnnotationAssertion( "Wikipedia:Calcium_phosphate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "calcium phosphate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (N-acyl-D-phenylalanine) AnnotationAssertion( "Any N-acyl-D-amino acid obtained by the formal N-acylation of D-phenylalanine.") AnnotationAssertion( "0") AnnotationAssertion( "C10H10NO3R") AnnotationAssertion( "192.19130") AnnotationAssertion( "192.06607") AnnotationAssertion( "OC(=O)[C@@H](Cc1ccccc1)NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-D-phenylalanine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-acyl-L-phenylalanine) AnnotationAssertion( "Any N-acyl-L-amino acid obtained by the formal N-acylation of L-phenylalanine.") AnnotationAssertion( "0") AnnotationAssertion( "C10H10NO3R") AnnotationAssertion( "192.192") AnnotationAssertion( "192.06607") AnnotationAssertion( "OC(=O)[C@H](Cc1ccccc1)NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acyl-L-phenylalanine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Olopatadine) AnnotationAssertion( "0") AnnotationAssertion( "C21H23NO3") AnnotationAssertion( "InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+") AnnotationAssertion( "JBIMVDZLSHOPLA-QGMBQPNBSA-N") AnnotationAssertion( "337.413") AnnotationAssertion( "337.16779") AnnotationAssertion( "CN(C)CC\\C=C1/c2ccccc2COc2ccc(CC(O)=O)cc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:113806-05-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1986") AnnotationAssertion( "KEGG:C07789") AnnotationAssertion( "KEGG:D08293") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Olopatadine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "olopatadine HCl") AnnotationAssertion(Annotation( "DrugCentral") "olopatadine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "opatanol") AnnotationAssertion(Annotation( "DrugCentral") "pataday") AnnotationAssertion(Annotation( "DrugCentral") "patanol") AnnotationAssertion( "CHEBI:7769") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Olopatadine") SubClassOf( ) # Class: (oxiconazole(1+)) AnnotationAssertion( "An imidazolium ion resulting from the protonation of the imidazole ring of oxiconazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H14Cl4N3O") AnnotationAssertion( "InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/p+1/b24-18+") AnnotationAssertion( "QRJJEGAJXVEBNE-HKOYGPOVSA-O") AnnotationAssertion( "430.13500") AnnotationAssertion( "427.98855") AnnotationAssertion( "Clc1ccc(CO\\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2Z)-2-{[(2,4-dichlorobenzyl)oxy]imino}-2-(2,4-dichlorophenyl)ethyl]-1H-imidazol-3-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxiconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (olsalazine) AnnotationAssertion( "An azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10N2O6") AnnotationAssertion( "InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)") AnnotationAssertion( "QQBDLJCYGRGAKP-UHFFFAOYSA-N") AnnotationAssertion( "302.23900") AnnotationAssertion( "302.05389") AnnotationAssertion( "OC(=O)c1cc(ccc1O)N=Nc1ccc(O)c(c1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15722-48-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15722-48-2") AnnotationAssertion( "DrugBank:DB01250") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1988") AnnotationAssertion( "KEGG:C07323") AnnotationAssertion( "KEGG:D08295") AnnotationAssertion( "Patent:DE278613") AnnotationAssertion( "Patent:EP36636") AnnotationAssertion( "Patent:US1157169") AnnotationAssertion( "Patent:US4528367") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3218651") AnnotationAssertion( "Wikipedia:Olsalazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-diazene-1,2-diylbis(6-hydroxybenzoic acid)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Olsalazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-Azobis(6-hydroxybenzoic acid)") AnnotationAssertion(Annotation( "ChemIDplus") "5,5'-Azobis(salicylic acid)") AnnotationAssertion(Annotation( "ChemIDplus") "Olsalazina") AnnotationAssertion(Annotation( "ChemIDplus") "Olsalazinum") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "olsalazine") AnnotationAssertion( "CHEBI:7770") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olsalazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 4.3.1.3 (histidine ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.1.* (ammonia-lyase) inhibitor that interferes with the action of histidine ammonia-lyase (EC 4.3.1.3).") AnnotationAssertion( "Wikipedia:Histidine_ammonia-lyase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.3 (histidine ammonia-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-histidine ammonia-lyase (urocanate-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-histidine ammonia-lyase (urocanate-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-histidine ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-histidine ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histidinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histidinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histidine alpha-deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histidine alpha-deaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histidine ammonia-lyase (EC 4.3.1.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histidine ammonia-lyase (EC 4.3.1.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "histidine ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "histidine ammonia-lyase inhibitors") AnnotationAssertion( "CHEBI:77703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.1.3 (histidine ammonia-lyase) inhibitor") SubClassOf( ) # Class: (EC 3.4.19.* (omega-peptidase) inhibitor) AnnotationAssertion( "Any EC 3.4.* (hydrolases acting on peptide bond) inhibitor that interferes with the action of any omega-peptidase (EC 3.4.19.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.* (omega-peptidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "omega-peptidase (EC 3.4.19.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "omega-peptidase (EC 3.4.19.*) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "omega-peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "omega-peptidase inhibitors") AnnotationAssertion( "CHEBI:77705") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.19.* (omega-peptidase) inhibitor") SubClassOf( ) # Class: (EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor) AnnotationAssertion( "An EC 3.4.19.* (omega-peptidase) inhibitor that interferes with the action of pyroglutamyl-peptidase I (EC 3.4.19.3).") AnnotationAssertion( "Wikipedia:Pyroglutamyl-peptidase_I") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-oxoprolyl-peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.19.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-pyroglutamyl peptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-pyroglutamyl peptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-pyrrolidonecarboxylate peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-pyrrolidonecarboxylate peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamate aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamate aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl aminopeptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl aminopeptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl-peptidase I (EC 3.4.19.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl-peptidase I (EC 3.4.19.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl-peptidase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyroglutamyl-peptidase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidone-carboxyl peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidone-carboxyl peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidonecarboxylyl peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidonecarboxylyl peptidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidonyl peptidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrrolidonyl peptidase inhibitors5-oxoprolyl-peptidase inhibitor") AnnotationAssertion( "CHEBI:77706") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor") SubClassOf( ) # Class: (nasal decongestant) AnnotationAssertion( "A drug used to relieve nasal congestion in the upper respiratory tract.") AnnotationAssertion( "Wikipedia:Decongestant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "decongestant") AnnotationAssertion(Annotation( "ChEBI") "decongestants") AnnotationAssertion(Annotation( "ChEBI") "nasal decongestants") AnnotationAssertion( "CHEBI:77715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nasal decongestant") SubClassOf( ) # Class: (oxymetazoline(1+)) AnnotationAssertion( "A carboxamidinium ion resulting from the protonation of the carboxamidine group of oxymetazoline. It is the major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C16H25N2O") AnnotationAssertion( "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1") AnnotationAssertion( "WYWIFABBXFUGLM-UHFFFAOYSA-O") AnnotationAssertion( "261.38200") AnnotationAssertion( "261.19614") AnnotationAssertion( "Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazol-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxymetazoline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxamidinium ion) AnnotationAssertion( "Any iminium ion resulting from the protonation of a carboxamidine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carboxamidinium ions") AnnotationAssertion( "CHEBI:77718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxamidinium ion") SubClassOf( ) # Class: (omeprazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-omeprazole.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3628192") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:73590-58-6") AnnotationAssertion( "DrugBank:DB00338") AnnotationAssertion( "KEGG:C07324") AnnotationAssertion( "KEGG:D00455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11060758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11208500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11210716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11304936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11321383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11395292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11404722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11459434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11568514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11700946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11774962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11807212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11851112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11903739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11962536") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12072663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12135028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12235248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12495367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12683615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13680386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14616415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14708212") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14725575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15004262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15125696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15586641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15598025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15684503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15707461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15774534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16080278") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16129922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16259581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16276979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16386527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16397810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16440530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16998872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17049542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17384694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17532167") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18294333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18366242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18416943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18448060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18498918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18520598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18571645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18616070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18793272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18818790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19150046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19166730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19176055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19236757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19327607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19383986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19434360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19470853") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19517893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19746659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19796313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19801857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19937171") AnnotationAssertion( "Patent:EP5129") AnnotationAssertion( "Patent:US4255431") AnnotationAssertion( "Patent:US5693818") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3628192") AnnotationAssertion( "VSDB:1827") AnnotationAssertion( "Wikipedia:Omeprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Antra") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Audazol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Belmazol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ceprandal") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Danlox") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Desec") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Elgam") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Emeproton") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Gasec") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Gastrimut") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Indurgan") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Inhibitron") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Losec") AnnotationAssertion(Annotation( "DrugBank") "OMEP") AnnotationAssertion(Annotation( "DrugBank") "OMP") AnnotationAssertion(Annotation( "DrugBank") "OMZ") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Olit") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Omapren") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Omebeta") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Prazidec") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Procelac") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sanamidol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ulceral") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ulcesep") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ultop") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "omeprazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "omeprazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "omeprazolum") AnnotationAssertion( "CHEBI:7772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "omeprazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (delta-lactam) AnnotationAssertion( "A lactam in which the amide bond is contained within a six-membered ring, which includes the amide nitrogen and the carbonyl carbon.") AnnotationAssertion(Annotation( "ChEBI") "delta-lactam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "delta-lactams") AnnotationAssertion( "CHEBI:77727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "delta-lactam") SubClassOf( ) # Class: (Ondansetron) AnnotationAssertion( "0") AnnotationAssertion( "C18H19N3O") AnnotationAssertion( "InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3") AnnotationAssertion( "FELGMEQIXOGIFQ-UHFFFAOYSA-N") AnnotationAssertion( "293.364") AnnotationAssertion( "293.15281") AnnotationAssertion( "Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:99614-02-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1992") AnnotationAssertion( "HMDB:HMDB0005035") AnnotationAssertion( "KEGG:C07325") AnnotationAssertion( "KEGG:D00456") AnnotationAssertion( "LINCS:LSM-1375") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ondansetron") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "GR-38032F") AnnotationAssertion(Annotation( "DrugCentral") "GR38032F") AnnotationAssertion(Annotation( "DrugCentral") "ondansetron HCl") AnnotationAssertion(Annotation( "DrugCentral") "ondansetron hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "ondansetron hydrochloride dihydrate") AnnotationAssertion( "CHEBI:7773") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ondansetron") SubClassOf( ) # Class: (2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile) AnnotationAssertion( "A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C27H38N2O4") AnnotationAssertion( "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3") AnnotationAssertion( "SGTNSNPWRIOYBX-UHFFFAOYSA-N") AnnotationAssertion( "454.60160") AnnotationAssertion( "454.28316") AnnotationAssertion( "COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-53-9") AnnotationAssertion( "KEGG:C07188") AnnotationAssertion( "KEGG:D02356") AnnotationAssertion( "LINCS:LSM-1298") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77733") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (dexverapamil) AnnotationAssertion( "A 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has R configuration. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil exhibits lower calcium antagonistic activity and toxicity than racemic verapamil.") AnnotationAssertion( "0") AnnotationAssertion( "C27H38N2O4") AnnotationAssertion( "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1") AnnotationAssertion( "SGTNSNPWRIOYBX-HHHXNRCGSA-N") AnnotationAssertion( "454.60160") AnnotationAssertion( "454.28316") AnnotationAssertion( "COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38321-02-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7636539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8698736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8698738") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8698739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8698740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8712693") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3657914") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(2R)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(R)-5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile") AnnotationAssertion(Annotation( "ChEBI") "(+)-(R)-verapamil") AnnotationAssertion(Annotation( "ChEBI") "(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion(Annotation( "ChEBI") "(+)-3-(3,4-dimethoxyphenyl)-6-((5,6-dimethoxyphenethyl)methylamino)hexane-3-carbonitrile") AnnotationAssertion(Annotation( "ChEBI") "(+)-verapamil") AnnotationAssertion(Annotation( "ChEBI") "(2R)-(+)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-verapamil") AnnotationAssertion(Annotation( "ChEBI") "(R)-verapamil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexverapamil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexverapamilo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dexverapamilum") AnnotationAssertion( "CHEBI:77734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexverapamil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-verapamil) AnnotationAssertion( "A 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C27H38N2O4") AnnotationAssertion( "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1") AnnotationAssertion( "SGTNSNPWRIOYBX-MHZLTWQESA-N") AnnotationAssertion( "454.60160") AnnotationAssertion( "454.28316") AnnotationAssertion( "COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5314473") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-(S)-verapamil") AnnotationAssertion(Annotation( "ChEBI") "(-)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion(Annotation( "ChEBI") "(-)-verapamil") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-verapamil") AnnotationAssertion( "CHEBI:77736") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-verapamil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dexverapamil(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H39N2O4") AnnotationAssertion( "InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/t27-/m1/s1") AnnotationAssertion( "SGTNSNPWRIOYBX-HHHXNRCGSA-O") AnnotationAssertion( "455.60900") AnnotationAssertion( "455.29043") AnnotationAssertion( "COc1ccc(CC[NH+](C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-verapamil(1+)") AnnotationAssertion( "CHEBI:77737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dexverapamil(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-verapamil(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of (S)-verapamil.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylhexan-1-aminium") AnnotationAssertion(Annotation( "ChEBI") "(S)-verapamil(1+)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-verapamil(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.4.24.18 (meprin A) inhibitor) AnnotationAssertion( "An EC 3.4.24.* (metalloendopeptidase) inhibitor that inhibits the action of meprin A (EC 3.4.24.18).") AnnotationAssertion( "Wikipedia:Meprin_A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.18 (meprin A) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.18 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.4.24.18 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "N-benzoyl-L-tyrosyl-p-aminobenzoic acid hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-benzoyl-L-tyrosyl-p-aminobenzoic acid hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PABA-peptide hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PABA-peptide hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PPH inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PPH inhibitors") AnnotationAssertion(Annotation( "ChEBI") "endopeptidase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "endopeptidase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "meprin A (EC 3.4.24.18) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "meprin A (EC 3.4.24.18) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "meprin A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "meprin A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "meprin inhibitor") AnnotationAssertion(Annotation( "ChEBI") "meprin inhibitors") AnnotationAssertion(Annotation( "ChEBI") "meprin-a inhibitor") AnnotationAssertion(Annotation( "ChEBI") "meprin-a inhibitors") AnnotationAssertion( "CHEBI:77745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.4.24.18 (meprin A) inhibitor") SubClassOf( ) # Class: (human metabolite) AnnotationAssertion( "Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).") AnnotationAssertion( "CHEBI:75770") AnnotationAssertion( "CHEBI:77123") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "H. sapiens metabolite") AnnotationAssertion(Annotation( "ChEBI") "H. sapiens metabolites") AnnotationAssertion(Annotation( "ChEBI") "Homo sapiens metabolite") AnnotationAssertion(Annotation( "ChEBI") "Homo sapiens metabolites") AnnotationAssertion( "CHEBI:77746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "human metabolite") SubClassOf( ) # Class: (EC 3.6.3.1 (phospholipid-translocating ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of phospholipid-translocating ATPase (EC 3.6.3.1).") AnnotationAssertion( "Wikipedia:Phospholipid-translocating_ATPase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (phospholipid-flipping) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (phospholipid-flipping) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.1 (phospholipid-translocating ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Mg(2)(+)-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Mg(2)(+)-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "aminophospholipid-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "aminophospholipid-transporting ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "flippase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "flippase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "magnesium-ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "magnesium-ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-translocating ATPase (EC 3.6.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-translocating ATPase (EC 3.6.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-translocating ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-translocating ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phospholipid-transporting ATPase inhibitors") AnnotationAssertion( "CHEBI:77747") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.1 (phospholipid-translocating ATPase) inhibitor") SubClassOf( ) # Class: (EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor) AnnotationAssertion( "An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of xenobiotic-transporting ATPase (EC 3.6.3.44).") AnnotationAssertion( "Wikipedia:Xenobiotic-transporting_ATPase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (steroid-exporting) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (steroid-exporting) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (xenobiotic-exporting) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP phosphohydrolase (xenobiotic-exporting) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.44 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.6.3.44 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MDR protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MDR protein inhibitors") AnnotationAssertion(Annotation( "ChEBI") "P-glycoprotein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "P-glycoprotein inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PDR protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PDR protein inhibitors") AnnotationAssertion(Annotation( "ChEBI") "multidrug-resistance protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "multidrug-resistance protein inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pleiotropic-drug-resistance protein inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pleiotropic-drug-resistance protein inhibitors") AnnotationAssertion(Annotation( "ChEBI") "steroid-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "steroid-transporting ATPase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic-transporting ATPase (EC 3.6.3.44) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic-transporting ATPase (EC 3.6.3.44) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic-transporting ATPase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "xenobiotic-transporting ATPase inhibitors") AnnotationAssertion( "CHEBI:77748") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor") SubClassOf( ) # Class: (EC 3.1.4.53 (3',5'-cyclic-AMP phosphodiesterase) inhibitor) AnnotationAssertion( "An EC 3.1.4.* (phosphoric diester hydrolase) inhibitor that interferes with the action of a 3',5'-cyclic-AMP phosphodiesterase (EC 3.1.4.53).") AnnotationAssertion( "Wikipedia:3',5'-cyclic-AMP_phosphodiesterase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP 5'-nucleotidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP 5'-nucleotidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP phosphodiesterase (EC 3.1.4.53) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP phosphodiesterase (EC 3.1.4.53) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "3',5'-cyclic-AMP phosphodiesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.53 (3',5'-cyclic-AMP phosphodiesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.53 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.4.53 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cAMP-specific PDE inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cAMP-specific PDE inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cAMP-specific phosphodiesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cAMP-specific phosphodiesterase inhibitors") AnnotationAssertion( "CHEBI:77758") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.4.53 (3',5'-cyclic-AMP phosphodiesterase) inhibitor") SubClassOf( ) # Class: (sodium selenate) AnnotationAssertion( "An inorganic sodium salt having selenate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "Na2O4Se") AnnotationAssertion( "InChI=1S/2Na.H2O4Se/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2") AnnotationAssertion( "MHQOTKLEMKRJIR-UHFFFAOYSA-L") AnnotationAssertion( "188.94000") AnnotationAssertion( "189.87572") AnnotationAssertion( "[Na+].[Na+].[O-][Se]([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13410-01-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21953507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22182692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22197453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22760618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23652991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24106697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24497113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24563877") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11335185") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16517074") AnnotationAssertion( "Wikipedia:Sodium_selenate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium selenate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Natriumseleniat") AnnotationAssertion(Annotation( "ChemIDplus") "Selenic acid, disodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium selenium oxide") AnnotationAssertion( "CHEBI:77775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium selenate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole) AnnotationAssertion( "A member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2S") AnnotationAssertion( "InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2") AnnotationAssertion( "AFNXATANNDIXLG-UHFFFAOYSA-N") AnnotationAssertion( "397.74900") AnnotationAssertion( "396.00215") AnnotationAssertion( "Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61318-90-9") AnnotationAssertion( "KEGG:C08076") AnnotationAssertion( "KEGG:D08535") AnnotationAssertion( "LINCS:LSM-1751") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-sulconazole) AnnotationAssertion( "A 1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole that has R configuration.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11569882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11755745") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19783469") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77777") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-sulconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-sulconazole) AnnotationAssertion( "A 1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole that has S configuration.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11569882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11755745") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77778") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-sulconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of 13-deoxydaunorubicin hydroxylase (EC 1.14.13.181).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin hydroxylase (EC 1.14.13.181) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin hydroxylase (EC 1.14.13.181) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin,NADPH:oxygen oxidoreductase (13-hydroxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "13-deoxydaunorubicin,NADPH:oxygen oxidoreductase (13-hydroxylating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DoxA inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DoxA inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.181 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.181 inhibitors") AnnotationAssertion( "CHEBI:77781") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor") SubClassOf( ) # Class: (temafloxacin) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-temafloxacin. Both enantiomers both exhibit similar pharmacological profiles. Temafloxacin was briefly used (either as the free base or as the hydrochloride salt) as an antibacterial drug but was withdrawn worldwide in 1992 following reports of serious side effects, including severe hypoglycaemia, haemolytic anaemia, liver and kidney dysfunction, anaphylaxis, and death.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:108319-06-8") AnnotationAssertion( "DrugBank:DB01405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1318680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1319872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1662889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1662893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1662895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1666497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1846917") AnnotationAssertion( "Patent:EP131839") AnnotationAssertion( "Patent:US4730000") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4301726") AnnotationAssertion( "Wikipedia:Temafloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "(+-)-temafloxacin") AnnotationAssertion(Annotation( "ChemIDplus") "A 62254") AnnotationAssertion(Annotation( "ChemIDplus") "T 1258") AnnotationAssertion(Annotation( "ChEBI") "rac-temafloxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temafloxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temafloxacine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temafloxacino") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "temafloxacinum") AnnotationAssertion( "CHEBI:77788") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "temafloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-temafloxacin) AnnotationAssertion( "1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C21H18F3N3O3") AnnotationAssertion( "InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m1/s1") AnnotationAssertion( "QKDHBVNJCZBTMR-LLVKDONJSA-N") AnnotationAssertion( "417.38110") AnnotationAssertion( "417.13003") AnnotationAssertion( "C[C@@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1846917") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4301728") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2,4-difluorophenyl)-6-fluoro-7-[(3R)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-temafloxacin") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-temafloxacin") AnnotationAssertion( "CHEBI:77794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-temafloxacin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-temafloxacin) AnnotationAssertion( "1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C21H18F3N3O3") AnnotationAssertion( "InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)/t11-/m0/s1") AnnotationAssertion( "QKDHBVNJCZBTMR-NSHDSACASA-N") AnnotationAssertion( "417.38110") AnnotationAssertion( "417.13003") AnnotationAssertion( "C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1846917") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4301727") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-temafloxacin") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-temafloxacin") AnnotationAssertion( "CHEBI:77795") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-temafloxacin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) AnnotationAssertion( "A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, and 7 by 2,4-difluorophenyl, fluorine, and 3-methylpiperazin-1-yl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C21H18F3N3O3") AnnotationAssertion( "InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)") AnnotationAssertion( "QKDHBVNJCZBTMR-UHFFFAOYSA-N") AnnotationAssertion( "417.38110") AnnotationAssertion( "417.13003") AnnotationAssertion( "CC1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77796") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate) AnnotationAssertion( "An amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It has four possible diastereoisomers; the opioid analgesic drug tilidine is a racemate comprising the two trans diastereoisomers.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO2") AnnotationAssertion( "InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3") AnnotationAssertion( "WDEFBBTXULIOBB-UHFFFAOYSA-N") AnnotationAssertion( "273.37000") AnnotationAssertion( "273.17288") AnnotationAssertion( "CCOC(=O)C1(CCC=CC1N(C)C)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17243-69-5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oripavine) AnnotationAssertion( "A morphinane alkaloid with formula C18H19NO3. It is the major metabolite of thebaine.") AnnotationAssertion( "0") AnnotationAssertion( "C18H19NO3") AnnotationAssertion( "InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1") AnnotationAssertion( "ZKLXUUYLEHCAMF-UUWFMWQGSA-N") AnnotationAssertion( "297.354") AnnotationAssertion( "297.13649") AnnotationAssertion( "COC1=CC=C2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@H]1O5") AnnotationAssertion(Annotation( "KNApSAcK") "CAS:467-04-9") AnnotationAssertion( "FooDB:FDB002075") AnnotationAssertion( "HMDB:HMDB0030251") AnnotationAssertion( "KEGG:C06175") AnnotationAssertion( "KNApSAcK:C00028775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1177252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17912784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21186398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21495679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28095631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37132502") AnnotationAssertion( "Patent:AU2008203048") AnnotationAssertion( "Patent:AU2008231127") AnnotationAssertion( "Patent:US2010113787") AnnotationAssertion( "Wikipedia:Oripavine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-methoxy-17-methyl-5alpha-6,7,8,14-tetradehydro-4,5-epoxymorphinan-3-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "oripavine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol") AnnotationAssertion(Annotation( "ChEBI") "3-O-demethylthebaine") AnnotationAssertion(Annotation( "ChEBI") "6,7,8,14-tetradehydro-4,5alpha-epoxy-6-methoxy-17-methyl-morphinan-3-ol") AnnotationAssertion( "CHEBI:7782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oripavine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ent-dextilidine) AnnotationAssertion( "An ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. It is the enantiomer of dextilidine; the opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and ent-dextilidine.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO2") AnnotationAssertion( "InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1") AnnotationAssertion( "WDEFBBTXULIOBB-DOTOQJQBSA-N") AnnotationAssertion( "273.37000") AnnotationAssertion( "273.17288") AnnotationAssertion( "CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-ethyl trans-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "CHEBI:77821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-dextilidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dextilidine) AnnotationAssertion( "An ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1S,2R) isomer (i.e. the isomer derived from dextilidine).") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO2") AnnotationAssertion( "InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1") AnnotationAssertion( "WDEFBBTXULIOBB-WBVHZDCISA-N") AnnotationAssertion( "273.37000") AnnotationAssertion( "273.17288") AnnotationAssertion( "CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32447-90-8") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(1S,2R)-ethyl-2-dimethylamino-1-phenyl-3-cyclohexen-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-ethyl trans-2-(dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate") AnnotationAssertion(Annotation( "ChEBI") "(1S,2R)-(+)-ethyl-2-dimethylamino-1-phenyl-3-cyclohexen-1-carboxylate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextilidina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextilidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dextilidinum") AnnotationAssertion( "CHEBI:77822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dextilidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tilidine) AnnotationAssertion( "A racemate that is an equimolar mixture of the two trans diastereoisomers of ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate, namely dextilidine and ent-dextilidine. It is used (commonly as the hydrochloride hemihydrate) as an opioid analgesic for the management of moderate to severe pain. A prodrug, it is metabolised in the body to nortilidine, which is responsible for the analgesic activity; virtually all of the opioid activity resides in the (1S,2R) isomer.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51931-66-9") AnnotationAssertion( "KEGG:D08597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11144998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21140136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:212687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22381043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23844964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2610722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3803198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6852098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:720208") AnnotationAssertion( "Patent:GB1120186") AnnotationAssertion( "Patent:US3557127") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2813935") AnnotationAssertion( "Wikipedia:Tilidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl trans-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tilidina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tilidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tilidinum") AnnotationAssertion( "CHEBI:77823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tilidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate) AnnotationAssertion( "An amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and methylamino groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C16H21NO2") AnnotationAssertion( "InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3") AnnotationAssertion( "PDJZPNKVLDWEKI-UHFFFAOYSA-N") AnnotationAssertion( "259.34340") AnnotationAssertion( "259.15723") AnnotationAssertion( "CCOC(=O)C1(CCC=CC1NC)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (persistent organic pollutant) AnnotationAssertion( "Any environmental contaminant that is resistant to environmental degradation through photolytic, biological or chemical processes. Such substances can have significant impact on health and the environment, as they persist in the environment, bioaccumulate in animal tissue and so biomagnify in food chains.") AnnotationAssertion( "Wikipedia:Persistant_organic_pollutant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "POP") AnnotationAssertion(Annotation( "ChEBI") "POPs") AnnotationAssertion(Annotation( "ChEBI") "persistent organic pollutants") AnnotationAssertion( "CHEBI:77853") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "persistent organic pollutant") SubClassOf( ) # Class: (potassium sorbate) AnnotationAssertion( "A potassium salt having sorbate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7KO2") AnnotationAssertion( "InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;") AnnotationAssertion( "CHHHXKFHOYLYRE-STWYSWDKSA-M") AnnotationAssertion( "150.21690") AnnotationAssertion( "150.00831") AnnotationAssertion( "[K+].C\\C=C\\C=C\\C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24634-61-5") AnnotationAssertion( "KEGG:D02411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22985004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23498172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23790859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24001567") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5357554") AnnotationAssertion( "Wikipedia:Potassium_sorbate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium (2E,4E)-hexa-2,4-dienoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium (E,E)-2,4-hexadienoate") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium (E,E)-sorbate") AnnotationAssertion(Annotation( "ChEBI") "potassium trans,trans-2,4-hexadienoate") AnnotationAssertion(Annotation( "ChEBI") "potassium trans,trans-sorbate") AnnotationAssertion( "CHEBI:77868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium sorbate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((E,E)-sorbate) AnnotationAssertion( "A sorbate obtained by deprotonation of the carboxy group of (E,E)-sorbic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H7O2") AnnotationAssertion( "InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+") AnnotationAssertion( "WSWCOQWTEOXDQX-MQQKCMAXSA-M") AnnotationAssertion( "111.11910") AnnotationAssertion( "111.04515") AnnotationAssertion( "C\\C=C\\C=C\\C([O-])=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4797560") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E,4E)-hexa-2,4-dienoate") AnnotationAssertion(Annotation( "UniProt") "(E,E)-sorbate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(E,E)-2,4-hexadienoate") AnnotationAssertion(Annotation( "ChEBI") "trans,trans-2,4-hexadienoate") AnnotationAssertion(Annotation( "ChEBI") "trans,trans-sorbate") AnnotationAssertion( "CHEBI:77869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E,E)-sorbate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor) AnnotationAssertion( "An EC 4.3.1.* (ammonia-lyase) inhibitor that interferes with the action of diaminopropionate ammonia-lyase (EC 4.3.1.15).") AnnotationAssertion( "Wikipedia:Diaminopropionate_ammonia-lyase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase (adding H2O; pyruvate-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase (adding H2O; pyruvate-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase (adding water; pyruvate-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase (adding water; pyruvate-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropanoate ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropionate ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2,3-diaminopropionate ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.15 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.3.1.15 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-diaminopropionate ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-diaminopropionate ammonia-lyase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionatase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionatase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionate ammonia-lyase (EC 4.3.1.15) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionate ammonia-lyase (EC 4.3.1.15) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionate ammonia-lyase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diaminopropionate ammonia-lyase inhibitors") AnnotationAssertion( "CHEBI:77881") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor") SubClassOf( ) # Class: (EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of EC 1.14.13.70 (sterol 14alpha-demethylase).") AnnotationAssertion( "Wikipedia:Sterol_14-demethylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.70 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.70 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 51 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 51 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lanosterol 14-demethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lanosterol 14-demethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lanosterol 14alpha-demethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lanosterol 14alpha-demethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "obtusufoliol 14-demethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "obtusufoliol 14-demethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sterol 14-demethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sterol 14-demethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sterol 14alpha-demethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sterol 14alpha-demethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sterol,NADPH:oxygen oxidoreductase (14-methyl cleaving) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sterol,NADPH:oxygen oxidoreductase (14-methyl cleaving) inhibitors") AnnotationAssertion( "CHEBI:77884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (orphenadrine) AnnotationAssertion( "A tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C18H23NO") AnnotationAssertion( "InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3") AnnotationAssertion( "QVYRGXJJSLMXQH-UHFFFAOYSA-N") AnnotationAssertion( "269.38130") AnnotationAssertion( "269.17796") AnnotationAssertion( "CN(C)CCOC(c1ccccc1)c1ccccc1C") AnnotationAssertion( "CHEBI:177779") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-98-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-98-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-98-7") AnnotationAssertion( "DrugBank:DB01173") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1999") AnnotationAssertion( "KEGG:C07935") AnnotationAssertion( "KEGG:D08305") AnnotationAssertion( "LINCS:LSM-1630") AnnotationAssertion( "Patent:US2567351") AnnotationAssertion( "Patent:US2991225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1885151") AnnotationAssertion( "Wikipedia:Orphenadrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-2-[(2-methylphenyl)(phenyl)methoxy]ethanamine") AnnotationAssertion(Annotation( "ChEMBL") "ORPHENADRINE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orphenadrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(phenyl-o-tolylmethoxy)ethyldimethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "2-methyldiphenhydramine") AnnotationAssertion(Annotation( "ChEMBL") "Dimethyl-[2-(phenyl-o-tolyl-methoxy)-ethyl]-amine") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine") AnnotationAssertion(Annotation( "ChEMBL") "N,N-dimethyl-2-(phenyl(o-tolyl)methoxy)ethanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-dimethyl-2-[(o-methyl-alpha-phenylbenzyl)oxy]ethylamine") AnnotationAssertion(Annotation( "ChemIDplus") "beta-dimethylaminoethyl 2-methylbenzhydryl ether") AnnotationAssertion(Annotation( "ChemIDplus") "o-methyldiphenhydramine") AnnotationAssertion(Annotation( "ChemIDplus") "o-monomethyldiphenhydramine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "orfenadrina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "orphenadrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "orphenadrinum") AnnotationAssertion(Annotation( "ChemIDplus") "phenyl-o-tolylmethyl dimethyaminoethyl ether") AnnotationAssertion( "CHEBI:7789") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orphenadrine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole) AnnotationAssertion( "A member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl3N2OS") AnnotationAssertion( "InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2") AnnotationAssertion( "QXHHHPZILQDDPS-UHFFFAOYSA-N") AnnotationAssertion( "387.71100") AnnotationAssertion( "385.98142") AnnotationAssertion( "Clc1sccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65899-73-2") AnnotationAssertion( "KEGG:C08082") AnnotationAssertion( "KEGG:D00890") AnnotationAssertion( "LINCS:LSM-5028") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77898") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-tioconazole) AnnotationAssertion( "A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of tioconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl3N2OS") AnnotationAssertion( "InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m1/s1") AnnotationAssertion( "QXHHHPZILQDDPS-OAHLLOKOSA-N") AnnotationAssertion( "387.71100") AnnotationAssertion( "385.98142") AnnotationAssertion( "Clc1sccc1CO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6961339") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-tioconazole") SubClassOf( ) # Class: ((R)-tioconazole) AnnotationAssertion( "A 1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of tioconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl3N2OS") AnnotationAssertion( "InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m0/s1") AnnotationAssertion( "QXHHHPZILQDDPS-HNNXBMFYSA-N") AnnotationAssertion( "387.71100") AnnotationAssertion( "385.98142") AnnotationAssertion( "Clc1sccc1CO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6961340") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:77905") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-tioconazole") SubClassOf( ) # Class: (minocycline zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "0") AnnotationAssertion( "C23H27N3O7") AnnotationAssertion( "InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1") AnnotationAssertion( "DYKFCLLONBREIL-KVUCHLLUSA-N") AnnotationAssertion( "457.47640") AnnotationAssertion( "457.18490") AnnotationAssertion( "CN(C)c1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C4=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "minocycline") AnnotationAssertion( "CHEBI:77906") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "minocycline zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracycline zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O8") AnnotationAssertion( "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1") AnnotationAssertion( "OFVLGDICTFRJMM-WESIUVDSSA-N") AnnotationAssertion( "444.43460") AnnotationAssertion( "444.15327") AnnotationAssertion( "C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "tetracycline") AnnotationAssertion( "CHEBI:77932") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracycline zwitterion") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (barbiturate(1-)) AnnotationAssertion( "An organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C4H3N2O3") AnnotationAssertion( "InChI=1S/C4H3N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H2,5,6,7,8,9)/q-1") AnnotationAssertion( "GVLZYMDNTPNTLV-UHFFFAOYSA-N") AnnotationAssertion( "127.07880") AnnotationAssertion( "127.01492") AnnotationAssertion( "O=c1[cH-]c(=O)[nH]c(=O)[nH]1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trioxohexahydropyrimidin-5-ide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "barbiturate") AnnotationAssertion( "CHEBI:77938") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "barbiturate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphate monoester) AnnotationAssertion( "An organic phosphate that is phosphoric acid in which one of the hydrogens is replaced by an organyl group.") AnnotationAssertion( "0") AnnotationAssertion( "H2O4PR") AnnotationAssertion( "96.987") AnnotationAssertion( "96.96907") AnnotationAssertion( "OP(O)(=O)O[*]") AnnotationAssertion( "KEGG:C01153") AnnotationAssertion( "MetaCyc:Orthophosphoric-Monoesters") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Orthophosphoric monoester") AnnotationAssertion(Annotation( "ChEBI") "orthophosphoric monoesters") AnnotationAssertion(Annotation( "ChEBI") "phosphate monoesters") AnnotationAssertion(Annotation( "ChEBI") "phosphoric acid monoester") AnnotationAssertion( "CHEBI:7794") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphate monoester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.5.1.4 (amidase) inhibitor) AnnotationAssertion( "An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the action of amidase (EC 3.5.1.4).") AnnotationAssertion( "Wikipedia:Amidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.4 (amidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "N-acetylaminohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-acetylaminohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acylamidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acylamidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acylamide amidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acylamide amidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amidase (EC 3.5.1.4) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amidase (EC 3.5.1.4) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deaminase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acylamidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acylamidase inhibitors") AnnotationAssertion( "CHEBI:77941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.1.4 (amidase) inhibitor") SubClassOf( ) # Class: (tavaborole) AnnotationAssertion( "A member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails).") AnnotationAssertion( "0") AnnotationAssertion( "C7H6BFO2") AnnotationAssertion( "InChI=1S/C7H6BFO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2") AnnotationAssertion( "LFQDNHWZDQTITF-UHFFFAOYSA-N") AnnotationAssertion( "151.93100") AnnotationAssertion( "152.04449") AnnotationAssertion( "OB1OCc2cc(F)ccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:174671-46-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:174671-46-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4877") AnnotationAssertion( "KEGG:D10169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16854048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17588934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17621679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17668368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19426743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19940155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20557293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21523085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21856301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22533461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23625818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24070182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24156162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24578778") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10657796") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-fluoro-2,1-benzoxaborol-1(3H)-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole") AnnotationAssertion(Annotation( "ChemIDplus") "AN 2690") AnnotationAssertion(Annotation( "ChemIDplus") "AN-2690") AnnotationAssertion(Annotation( "ChemIDplus") "AN2690") AnnotationAssertion( "CHEBI:77942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tavaborole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 6.1.1.4 (leucine--tRNA ligase) inhibitor) AnnotationAssertion( "An EC 6.1.1.* (ligases forming aminoacyl tRNA and related compounds) inhibitor that inhibits the action of leucine--tRNA synthetase (EC 6.1.1.4).") AnnotationAssertion( "Wikipedia:Leucyl-tRNA_synthetase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.4 (leucine--tRNA ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.1.1.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-leucine:tRNA(Leu) ligase (AMP-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-leucine:tRNA(Leu) ligase (AMP-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucine translase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucine translase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucine--tRNA ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucine--tRNA ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucine--tRNA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucine--tRNA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucyl--tRNA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucyl--tRNA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer RNA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer RNA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer ribonucleate synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer ribonucleate synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer ribonucleic acid synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "leucyl-transfer ribonucleic acid synthetase inhibitors") AnnotationAssertion( "CHEBI:77953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.1.1.4 (leucine--tRNA ligase) inhibitor") SubClassOf( ) # Class: (L-erythro-sphingosine(1+)) AnnotationAssertion( "A cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H38NO2") AnnotationAssertion( "InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m1/s1") AnnotationAssertion( "WWUZIQQURGPMPG-MCXRAWCPSA-O") AnnotationAssertion( "300.49930") AnnotationAssertion( "300.28971") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@H]([NH3+])CO") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12783875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:632688") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3S,4E)-1,3-dihydroxyoctadec-4-en-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "L-erythro-sphing-4-enine") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-sphing-4-enine(1+)") AnnotationAssertion( "CHEBI:77956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-erythro-sphingosine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food firming agent) AnnotationAssertion( "A food additive that is used to make or keep fruit or vegetable tissues firm and crisp. or which interacts with gelling agents such as pectin to produce or strengthen a gel.") AnnotationAssertion( "Wikipedia:Firming_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "firming agent") AnnotationAssertion(Annotation( "ChEBI") "firming agents") AnnotationAssertion(Annotation( "ChEBI") "food firming agents") AnnotationAssertion( "CHEBI:77960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food firming agent") SubClassOf( ) # Class: (food antioxidant) AnnotationAssertion( "An antioxidant that used as a food additives to help guard against food deterioration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food antioxidants") AnnotationAssertion( "CHEBI:77962") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food antioxidant") SubClassOf( ) SubClassOf( ) # Class: (anticaking agent) AnnotationAssertion( "A substance added to powdered or granulated materials in order to prevent the formation of lumps and so facilitate its packaging or transport.") AnnotationAssertion( "Wikipedia:Anti-caking_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-caking agent") AnnotationAssertion(Annotation( "ChEBI") "anti-caking agents") AnnotationAssertion(Annotation( "ChEBI") "anticaking agents") AnnotationAssertion( "CHEBI:77964") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "anticaking agent") SubClassOf( ) # Class: (food anticaking agent) AnnotationAssertion( "An anticaking agent that is used to reduced the tendency of particles of food to adhere to one another.") AnnotationAssertion(Annotation( "ChEBI") "food anticaking agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food anti-caking agent") AnnotationAssertion(Annotation( "ChEBI") "food anti-caking agents") AnnotationAssertion( "CHEBI:77965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food anticaking agent") SubClassOf( ) SubClassOf( ) # Class: (food stabiliser) AnnotationAssertion( "A food additive that is used to preserve the structure of food.") AnnotationAssertion( "Wikipedia:Stabiliser_(food)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food stabilisers") AnnotationAssertion(Annotation( "ChEBI") "food stabilizer") AnnotationAssertion(Annotation( "ChEBI") "food stabilizers") AnnotationAssertion(Annotation( "ChEBI") "stabiliser") AnnotationAssertion(Annotation( "ChEBI") "stabilisers") AnnotationAssertion(Annotation( "ChEBI") "stabilizer") AnnotationAssertion(Annotation( "ChEBI") "stabilizers") AnnotationAssertion( "CHEBI:77966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food stabiliser") SubClassOf( ) # Class: (humectant) AnnotationAssertion( "A compound that is used to keep a substance moist.") AnnotationAssertion( "Wikipedia:humectant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "humectants") AnnotationAssertion( "CHEBI:77968") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "humectant") SubClassOf( ) # Class: (food humectant) AnnotationAssertion( "A humectant that is used as a food additive to prevent foodstuffs from drying out.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food humectants") AnnotationAssertion( "CHEBI:77969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food humectant") SubClassOf( ) SubClassOf( ) # Class: (food thickening agent) AnnotationAssertion( "A food additive that is used to increase the viscosity of foodstuffs.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food thickening agents") AnnotationAssertion(Annotation( "ChEBI") "thickening agent") AnnotationAssertion(Annotation( "ChEBI") "thickening agents") AnnotationAssertion( "CHEBI:77970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food thickening agent") SubClassOf( ) # Class: (raising agent) AnnotationAssertion( "A food additive which liberates gas so as to increase the volume of a dough or batter, resulting in a lighter and softer finished product.") AnnotationAssertion( "Wikipedia:Leavening_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food raising agent") AnnotationAssertion(Annotation( "ChEBI") "food raising agents") AnnotationAssertion(Annotation( "ChEBI") "leavening agent") AnnotationAssertion(Annotation( "ChEBI") "leavening agents") AnnotationAssertion(Annotation( "ChEBI") "raising agents") AnnotationAssertion( "CHEBI:77971") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "raising agent") SubClassOf( ) # Class: (antifoaming agent) AnnotationAssertion( "A substance that reduces and hinders the formation of foam in solutions and other liquids during their industrial or laboratory processing.") AnnotationAssertion( "Wikipedia:Defoamer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antifoaming agents") AnnotationAssertion(Annotation( "ChEBI") "defoamer") AnnotationAssertion(Annotation( "ChEBI") "defoamers") AnnotationAssertion( "CHEBI:77973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifoaming agent") SubClassOf( ) # Class: (food packaging gas) AnnotationAssertion( "A food additive that is a (generally inert) gas which is used to envelop foodstuffs during packing and so protect them from unwanted chemical reactions such as food spoilage or oxidation during subsequent transport and storage. The term includes propellant gases, used to expel foods from a container.") AnnotationAssertion( "Wikipedia:Packaging_gas") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food packaging gases") AnnotationAssertion( "CHEBI:77974") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food packaging gas") SubClassOf( ) # Class: (oseltamivir) AnnotationAssertion( "A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza.") AnnotationAssertion( "0") AnnotationAssertion( "C16H28N2O4") AnnotationAssertion( "InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1") AnnotationAssertion( "VSZGPKBBMSAYNT-RRFJBIMHSA-N") AnnotationAssertion( "312.40450") AnnotationAssertion( "312.20491") AnnotationAssertion( "CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1") AnnotationAssertion( "CHEBI:42582") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8003908") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:196618-13-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:196618-13-0") AnnotationAssertion( "DrugBank:DB00198") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2001") AnnotationAssertion( "HMDB:HMDB0014343") AnnotationAssertion( "KEGG:C08092") AnnotationAssertion( "KEGG:D08306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11075941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11270942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11825310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17912363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18559644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19355841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19439487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19557131") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19884755") AnnotationAssertion( "Patent:US5763483") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8003908") AnnotationAssertion( "Wikipedia:Oseltamivir") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oseltamivir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-oseltamivir") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, ethyl ester, (3R-(3alpha,4beta,5alpha))-") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Agucort") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "GS-4104") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 7433") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Tamiflu") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "oseltamivir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oseltamivir") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "oseltamivirum") AnnotationAssertion( "CHEBI:7798") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oseltamivir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aclacinomycin A zwitterion) AnnotationAssertion( "A zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "0") AnnotationAssertion( "C42H53NO15") AnnotationAssertion( "InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1") AnnotationAssertion( "USZYSDMBJDPRIF-SVEJIMAYSA-N") AnnotationAssertion( "811.86790") AnnotationAssertion( "811.34152") AnnotationAssertion( "CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c([O-])c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,4S)-2-ethyl-2,7-dihydroxy-1-(methoxycarbonyl)-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6S)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylammonio)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracen-5-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "aclacinomycin A") AnnotationAssertion( "CHEBI:77980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aclacinomycin A zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vancomycin aglycone(1-)) AnnotationAssertion( "A peptide anion that is the conjugate base of vancomycin aglycone and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C53H51Cl2N8O17") AnnotationAssertion( "InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-1/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1") AnnotationAssertion( "JHIKFOISFAQTJQ-YZANBJIASA-M") AnnotationAssertion( "1142.92200") AnnotationAssertion( "1141.27547") AnnotationAssertion( "C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3[O-])c(Cl)c2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino}-48-oxido-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "vancomycin aglycone") AnnotationAssertion( "CHEBI:77981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vancomycin aglycone(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (perindopril(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C19H31N2O5") AnnotationAssertion( "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1") AnnotationAssertion( "IPVQLZZIHOAWMC-QXKUPLGCSA-M") AnnotationAssertion( "367.46040") AnnotationAssertion( "367.22385") AnnotationAssertion( "CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3aS,7aS)-1-{(2S)-2-[(1S)-1-(ethoxycarbonyl)butylamino]propanoyl}octahydro-1H-indole-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78000") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perindopril(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexamethyldisiloxane) AnnotationAssertion( "An organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen.") AnnotationAssertion( "0") AnnotationAssertion( "C6H18OSi2") AnnotationAssertion( "InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3") AnnotationAssertion( "UQEAIHBTYFGYIE-UHFFFAOYSA-N") AnnotationAssertion( "162.37750") AnnotationAssertion( "162.08962") AnnotationAssertion( "C[Si](C)(C)O[Si](C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-46-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-46-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22812650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23121963") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1736258") AnnotationAssertion( "Wikipedia:Hexamethyldisiloxane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexamethyldisiloxane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "((CH3)3Si)2O") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(trimethylsilyl)ether") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(trimethylsilyl)oxide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "HMDSO") AnnotationAssertion(Annotation( "ChemIDplus") "Oxybis(trimethylsilane)") AnnotationAssertion( "CHEBI:78002") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexamethyldisiloxane") SubClassOf( ) # Class: (food bleaching agent) AnnotationAssertion( "A food additive that is used for the purpose of decolourising food.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food bleaching agents") AnnotationAssertion( "CHEBI:78003") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food bleaching agent") SubClassOf( ) SubClassOf( ) # Class: (food bulking agent) AnnotationAssertion( "A food additive that contributes to the bulk of a food without significantly contributing to its available energy value.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "filler") AnnotationAssertion(Annotation( "ChEBI") "fillers") AnnotationAssertion(Annotation( "ChEBI") "food bulking agents") AnnotationAssertion( "CHEBI:78004") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food bulking agent") SubClassOf( ) # Class: (food colour retention agent) AnnotationAssertion( "A food additive that intensifies, retains or stabilises the colour of a food.") AnnotationAssertion( "Wikipedia:Colour_retention_agent") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "color retention agent") AnnotationAssertion(Annotation( "ChEBI") "color retention agents") AnnotationAssertion(Annotation( "ChEBI") "colour retention agent") AnnotationAssertion(Annotation( "ChEBI") "colour retention agents") AnnotationAssertion(Annotation( "ChEBI") "food color retention agent") AnnotationAssertion(Annotation( "ChEBI") "food color retention agents") AnnotationAssertion(Annotation( "ChEBI") "food colour retention agents") AnnotationAssertion( "CHEBI:78006") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food colour retention agent") SubClassOf( ) # Class: (food gelling agent) AnnotationAssertion( "A food additive that enhances the texture of a foodstuff by gel formation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food gelling agents") AnnotationAssertion( "CHEBI:78016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food gelling agent") SubClassOf( ) # Class: (food propellant) AnnotationAssertion( "A propellant that is used to expel foods from an aerosol container.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food propellants") AnnotationAssertion( "CHEBI:78017") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food propellant") SubClassOf( ) SubClassOf( ) # Class: (octadecenoate) AnnotationAssertion( "A fatty acid anion containing 18 carbons and one double bond. Formed by deprotonation of the carboxylic acid group. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H33O2") AnnotationAssertion( "281.4534") AnnotationAssertion( "281.24806") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octadecenoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food antifoaming agent) AnnotationAssertion( "A food additive that is used to reduce or prevent foaming during the processing or manufacture of foodstuffs.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "food antifoaming agents") AnnotationAssertion(Annotation( "ChEBI") "food defoamer") AnnotationAssertion(Annotation( "ChEBI") "food defoamers") AnnotationAssertion( "CHEBI:78058") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food antifoaming agent") SubClassOf( ) SubClassOf( ) # Class: (food additive carrier) AnnotationAssertion( "A food additive that is used to dilute, disperse or dissolve a food additive or nutrient without altering its function. Carriers are used to facilitate the handling or use of the food additive or nutrient.") AnnotationAssertion( "CHEBI:78005") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carrier") AnnotationAssertion(Annotation( "ChEBI") "carriers") AnnotationAssertion(Annotation( "ChEBI") "food additive carriers") AnnotationAssertion( "CHEBI:78059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food additive carrier") SubClassOf( ) # Class: (docosahexaenoate) AnnotationAssertion( "A polyunsaturated fatty acid anion that is the conjugate base of docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H31O2") AnnotationAssertion( "327.4803") AnnotationAssertion( "327.23241") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "docosahexaenoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tin(II) chloride (anhydrous)) AnnotationAssertion( "An inorganic chloride that has formula Cl2Sn.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2Sn") AnnotationAssertion( "InChI=1S/2ClH.Sn/h2*1H;/q;;+2/p-2") AnnotationAssertion( "AXZWODMDQAVCJE-UHFFFAOYSA-L") AnnotationAssertion( "189.62000") AnnotationAssertion( "189.83991") AnnotationAssertion( "[Cl-].[Cl-].[Sn++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7772-99-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7772-99-8") AnnotationAssertion( "DrugBank:DB11056") AnnotationAssertion( "FooDB:FDB015448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31089816") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8127944") AnnotationAssertion( "Wikipedia:Tin(II)_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lambda(2)-tin(2+) dichloride") AnnotationAssertion(Annotation( "ChEBI") "tin(II) chloride (anhydrous)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "SnCl2") AnnotationAssertion(Annotation( "ChEBI") "dichloridotin") AnnotationAssertion(Annotation( "ChEBI") "dichloro-lambda(2)-stannane") AnnotationAssertion(Annotation( "ChEBI") "dichlorostannane") AnnotationAssertion(Annotation( "ChEBI") "stannous chloride (anh.)") AnnotationAssertion(Annotation( "ChEBI") "stannous chloride (anhydrous)") AnnotationAssertion(Annotation( "ChemIDplus") "stannous dichloride") AnnotationAssertion(Annotation( "ChEBI") "stannous dichloride (anhydrous)") AnnotationAssertion(Annotation( "ChEBI") "tin dichloride") AnnotationAssertion(Annotation( "ChEBI") "tin dichloride (anh.)") AnnotationAssertion(Annotation( "ChEBI") "tin dichloride (anhydrous)") AnnotationAssertion(Annotation( "ChemIDplus") "tin protochloride") AnnotationAssertion(Annotation( "ChEBI") "tin(2+) chloride (anhydrous)") AnnotationAssertion(Annotation( "ChEBI") "tin(II) chloride") AnnotationAssertion(Annotation( "ChEBI") "tin(II) chloride (anh.)") AnnotationAssertion( "CHEBI:78067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tin(II) chloride (anhydrous)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tin(II) chloride dihydrate) AnnotationAssertion( "A hydrate that is tin dichloride (anh.) combined with 2 mol eq. of water.") AnnotationAssertion( "0") AnnotationAssertion( "Cl2H4O2Sn") AnnotationAssertion( "InChI=1S/2ClH.2H2O.Sn/h2*1H;2*1H2;/q;;;;+2/p-2") AnnotationAssertion( "FWPIDFUJEMBDLS-UHFFFAOYSA-L") AnnotationAssertion( "225.65000") AnnotationAssertion( "225.86104") AnnotationAssertion( "O.O.[Cl-].[Cl-].[Sn++]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10025-69-1") AnnotationAssertion( "KEGG:D05918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23377998") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343751") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16474599") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "lambda(2)-tin(2+) dihydrate dichloride") AnnotationAssertion(Annotation( "ChEBI") "tin(II) chloride dihydrate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E 512") AnnotationAssertion(Annotation( "ChEBI") "E-512") AnnotationAssertion(Annotation( "ChEBI") "E512") AnnotationAssertion(Annotation( "ChEBI") "SnCl2.2H2O") AnnotationAssertion(Annotation( "ChemIDplus") "dihydrated stannous chloride") AnnotationAssertion(Annotation( "KEGG_DRUG") "stannous chloride") AnnotationAssertion(Annotation( "ChemIDplus") "stannous chloride dihydrate") AnnotationAssertion(Annotation( "ChEBI") "tin dichloride dihydrate") AnnotationAssertion(Annotation( "ChEBI") "tin dichloride.2H2O") AnnotationAssertion( "CHEBI:78074") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tin(II) chloride dihydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxacillin) AnnotationAssertion( "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta.") AnnotationAssertion( "0") AnnotationAssertion( "C19H19N3O5S") AnnotationAssertion( "InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1") AnnotationAssertion( "UWYHMGVUTGAWSP-JKIFEVAISA-N") AnnotationAssertion( "401.43600") AnnotationAssertion( "401.10454") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1093589") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-79-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-79-5") AnnotationAssertion( "DrugBank:DB00713") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2006") AnnotationAssertion( "HMDB:HMDB0014851") AnnotationAssertion( "KEGG:C07334") AnnotationAssertion( "KEGG:D08307") AnnotationAssertion( "LINCS:LSM-6005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14010809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20407237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24295979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24936596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8566082") AnnotationAssertion( "Patent:US2996501") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1093589") AnnotationAssertion( "Wikipedia:Oxacillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-3,3-dimethyl-6-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(5-methyl-3-phenyl-4-isoxazolyl)penicillin") AnnotationAssertion(Annotation( "ChemIDplus") "5-methyl-3-phenyl-4-isoxazolyl-penicillin") AnnotationAssertion(Annotation( "ChEBI") "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid") AnnotationAssertion(Annotation( "ChemIDplus") "oxazocillin") AnnotationAssertion( "CHEBI:7809") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxacillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid anion 3:0) AnnotationAssertion( "Any saturated fatty acid anion containing 3 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H5O2") AnnotationAssertion( "73.07060") AnnotationAssertion( "73.02895") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 3:0") AnnotationAssertion( "CHEBI:78113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 3:0") SubClassOf( ) SubClassOf( ) # Class: (fatty acid anion 4:0) AnnotationAssertion( "Any saturated fatty acid anion containing 4 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H7O2") AnnotationAssertion( "87.09718") AnnotationAssertion( "87.04460") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 4:0") AnnotationAssertion( "CHEBI:78115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 4:0") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid anion 6:0) AnnotationAssertion( "Any saturated fatty acid anion containing 6 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O2") AnnotationAssertion( "115.15034") AnnotationAssertion( "115.07590") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 6:0") AnnotationAssertion( "CHEBI:78116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 6:0") SubClassOf( ) SubClassOf( ) # Class: (fatty acid anion 8:0) AnnotationAssertion( "Any saturated fatty acid anion containing 8 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C8H15O2") AnnotationAssertion( "143.20350") AnnotationAssertion( "143.10720") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 8:0") AnnotationAssertion( "CHEBI:78117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 8:0") SubClassOf( ) # Class: (fatty acid anion 10:0) AnnotationAssertion( "Any saturated fatty acid anion containing 10 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H19O2") AnnotationAssertion( "171.25670") AnnotationAssertion( "171.13850") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 10:0") AnnotationAssertion( "CHEBI:78118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 10:0") SubClassOf( ) # Class: (fatty acid anion 12:0) AnnotationAssertion( "Any saturated fatty acid anion containing 12 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C12H23O2") AnnotationAssertion( "199.30982") AnnotationAssertion( "199.16980") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 12:0") AnnotationAssertion( "CHEBI:78119") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 12:0") SubClassOf( ) # Class: (fatty acid anion 14:0) AnnotationAssertion( "Any saturated fatty acid anion containing 14 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H27O2") AnnotationAssertion( "227.36298") AnnotationAssertion( "227.20111") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 14:0") AnnotationAssertion( "CHEBI:78121") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 14:0") SubClassOf( ) # Class: (fatty acid anion 16:0) AnnotationAssertion( "Any saturated fatty acid anion containing 16 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H31O2") AnnotationAssertion( "255.41610") AnnotationAssertion( "255.23241") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 16:0") AnnotationAssertion( "CHEBI:78123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 16:0") SubClassOf( ) # Class: (fatty acid anion 18:0) AnnotationAssertion( "Any saturated fatty acid anion containing 18 carbons. Formed by deprotonation of the carboxylic acid moiety. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H35O2") AnnotationAssertion( "283.46930") AnnotationAssertion( "283.26371") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "fatty acid 18:0") AnnotationAssertion( "CHEBI:78125") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid anion 18:0") SubClassOf( ) # Class: (fatty alcohol 14:0) AnnotationAssertion( "Any fatty alcohol containing 14 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C14H30O") AnnotationAssertion( "214.38740") AnnotationAssertion( "214.22967") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 14:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78133") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 14:0") SubClassOf( ) # Class: (fatty alcohol 16:0) AnnotationAssertion( "Any fatty alcohol containing 16 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C16H34O") AnnotationAssertion( "242.44056") AnnotationAssertion( "242.26097") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 16:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78136") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 16:0") SubClassOf( ) # Class: (fatty alcohol 18:0) AnnotationAssertion( "Any fatty alcohol containing 18 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C18H38O") AnnotationAssertion( "270.49372") AnnotationAssertion( "270.29227") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 18:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78138") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 18:0") SubClassOf( ) # Class: (fatty alcohol 20:0) AnnotationAssertion( "Any fatty alcohol containing 20 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C20H42O") AnnotationAssertion( "298.54690") AnnotationAssertion( "298.32357") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 20:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 20:0") SubClassOf( ) # Class: (fatty alcohol 22:0) AnnotationAssertion( "Any fatty alcohol containing 22 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C22H46O") AnnotationAssertion( "326.609") AnnotationAssertion( "326.35487") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 22:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78140") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 22:0") SubClassOf( ) # Class: (fatty alcohol 28:0) AnnotationAssertion( "Any fatty alcohol containing 28 carbons.") AnnotationAssertion( "0") AnnotationAssertion( "C28H58O") AnnotationAssertion( "410.75950") AnnotationAssertion( "410.44877") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 28:0") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 28:0") SubClassOf( ) # Class: (fatty alcohol 18:1) AnnotationAssertion( "Any fatty alcohol containing 18 carbons and 1 double bond.") AnnotationAssertion( "0") AnnotationAssertion( "C18H36O") AnnotationAssertion( "268.47780") AnnotationAssertion( "268.27662") AnnotationAssertion( "O[*]") AnnotationAssertion(Annotation( "UniProt") "fatty alcohol 18:1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty alcohol 18:1") SubClassOf( ) # Class: (oxamniquine) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-oxamniquine. An anthelmintic, it is administered orally for the treatment of schistomiasis caused by Schistosoma mansoni (but not by other Schistosoma species); intramuscular administration is no longer used as it causes severe pain at the injection site.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O3") AnnotationAssertion( "279.33480") AnnotationAssertion( "279.15829") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21738-42-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21738-42-1") AnnotationAssertion( "DrugBank:DB01096") AnnotationAssertion( "HMDB:HMDB0015228") AnnotationAssertion( "KEGG:C07341") AnnotationAssertion( "KEGG:D00460") AnnotationAssertion( "PDBeChem:OAQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10321028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11516919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1198006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17988075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21500322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23450530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2490562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2638729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3082231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3127959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:349665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4203813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4205106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4977703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:734715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7767464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:823880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8839672") AnnotationAssertion( "Patent:US3821228") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:485597") AnnotationAssertion( "Wikipedia:Oxamniquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") AnnotationAssertion(Annotation( "ChemIDplus") "1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mansil") AnnotationAssertion(Annotation( "ChemIDplus") "UK 4271") AnnotationAssertion(Annotation( "ChemIDplus") "UK-4271") AnnotationAssertion(Annotation( "ChEBI") "UK4271") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Vansil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxamniquina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxamniquine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxamniquinum") AnnotationAssertion(Annotation( "ChemIDplus") "rac-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol") AnnotationAssertion(Annotation( "ChemIDplus") "rac-6-hydroxymethyl-2-isopropylaminomethyl-7-nitro-1,2,3,4-tetrahydroquinoline") AnnotationAssertion(Annotation( "ChEBI") "rac-oxamniquine") AnnotationAssertion( "CHEBI:7819") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxamniquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxandrolone) AnnotationAssertion( "0") AnnotationAssertion( "C19H30O3") AnnotationAssertion( "InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1") AnnotationAssertion( "QSLJIVKCVHQPLV-PEMPUTJUSA-N") AnnotationAssertion( "306.43970") AnnotationAssertion( "306.21949") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)COC(=O)C2") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5480667") AnnotationAssertion( "DrugBank:DB00621") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2011") AnnotationAssertion( "KEGG:D00462") AnnotationAssertion( "Wikipedia:Oxandrolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxandrolone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxandrolona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "oxandrolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxandrolonum") AnnotationAssertion( "CHEBI:7820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxandrolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fatty acid ethyl ester) AnnotationAssertion( "A fatty acid ester that is the carboxylic ester obtained by the formal condensation of a fatty acid with ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O2R") AnnotationAssertion( "73.071") AnnotationAssertion( "73.02895") AnnotationAssertion( "CCOC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a fatty acid ethyl ester") AnnotationAssertion( "CHEBI:78206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fatty acid ethyl ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxaprozin) AnnotationAssertion( "A monocarboxylic acid that is a propionic acid derivative having a 4,5-diphenyl-1,3-oxazol-2-yl substituent at position 3. It is non-steroidal anti-inflammatory drug commonly used to relieve the pain and inflammatory responses associated with osteoarthritis and rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15NO3") AnnotationAssertion( "InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)") AnnotationAssertion( "OFPXSFXSNFPTHF-UHFFFAOYSA-N") AnnotationAssertion( "293.31660") AnnotationAssertion( "293.10519") AnnotationAssertion( "OC(=O)CCc1nc(-c2ccccc2)c(o1)-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21256-18-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21256-18-8") AnnotationAssertion( "DrugBank:DB00991") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2013") AnnotationAssertion( "HMDB:HMDB0015126") AnnotationAssertion( "KEGG:C07356") AnnotationAssertion( "KEGG:D00463") AnnotationAssertion( "LINCS:LSM-2553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1603605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1617910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19338579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19672323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20206429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23865335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:385873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6432657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6611288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6863578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9459947") AnnotationAssertion( "Patent:FR2001036") AnnotationAssertion( "Patent:GB1206403") AnnotationAssertion( "Patent:US3578671") AnnotationAssertion( "Patent:WO2007082542") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1083168") AnnotationAssertion( "Wikipedia:Oxaprozin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Danoprox") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Daypro") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Dayrun") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Deflam") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Duraprox") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Walix") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxaprozin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxaprozina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxaprozine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxaprozinum") AnnotationAssertion( "CHEBI:7822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxaprozin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxazepam) AnnotationAssertion( "A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a hydroxy group at position 3 and phenyl group at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C15H11ClN2O2") AnnotationAssertion( "InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)") AnnotationAssertion( "ADIMAYPTOBDMTL-UHFFFAOYSA-N") AnnotationAssertion( "286.71300") AnnotationAssertion( "286.05091") AnnotationAssertion( "OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:604-75-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:604-75-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:604-75-1") AnnotationAssertion( "DrugBank:DB00842") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2015") AnnotationAssertion( "HMDB:HMDB0014980") AnnotationAssertion( "KEGG:C07359") AnnotationAssertion( "KEGG:D00464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17456431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9811432") AnnotationAssertion( "Patent:CN1543961") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:754065") AnnotationAssertion( "Wikipedia:Oxazepam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Oxazepam") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-Oxazepam") AnnotationAssertion(Annotation( "ChemIDplus") "Serax") AnnotationAssertion(Annotation( "ChemIDplus") "Tazepam") AnnotationAssertion( "CHEBI:7823") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxazepam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxcarbazepine) AnnotationAssertion( "A dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12N2O2") AnnotationAssertion( "InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)") AnnotationAssertion( "CTRLABGOLIVAIY-UHFFFAOYSA-N") AnnotationAssertion( "252.26800") AnnotationAssertion( "252.08988") AnnotationAssertion( "NC(=O)N1c2ccccc2CC(=O)c2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28721-07-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28721-07-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2017") AnnotationAssertion( "KEGG:C07492") AnnotationAssertion( "KEGG:D00533") AnnotationAssertion( "LINCS:LSM-5219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21924464") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxcarbazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxcarbazepina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxcarbazepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxcarbazepinum") AnnotationAssertion( "CHEBI:7824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxcarbazepine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzoxaborole) AnnotationAssertion( "Any organic heterobicyclic compound that consists of an oxoborole ring that is ortho-fused to a benzene ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxaboroles") AnnotationAssertion( "CHEBI:78240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxaborole") SubClassOf( ) SubClassOf( ) # Class: (oxiconazole) AnnotationAssertion( "An oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C18H13Cl4N3O") AnnotationAssertion( "InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+") AnnotationAssertion( "QRJJEGAJXVEBNE-HKOYGPOVSA-N") AnnotationAssertion( "429.12700") AnnotationAssertion( "426.98127") AnnotationAssertion( "Clc1ccc(CO\\N=C(/Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:64211-45-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:64211-45-6") AnnotationAssertion( "DrugBank:DB00239") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3408") AnnotationAssertion( "HMDB:HMDB0014384") AnnotationAssertion( "KEGG:C08074") AnnotationAssertion( "KEGG:D08313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15797782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2029718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22569007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23482479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2793313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7037014") AnnotationAssertion( "Patent:US4550175") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6004213") AnnotationAssertion( "Wikipedia:Oxiconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1Z)-N-[(2,4-dichlorobenzyl)oxy]-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethanimine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2',4'-Dichloro-2-imidazol-1-ylacetophenone (Z)-[O-(2,4-dichlorobenzyl)oxime]") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 13-8996") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxiconazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxiconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxiconazolum") AnnotationAssertion( "CHEBI:7825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxiconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (menaquinone-4) AnnotationAssertion( "A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C31H40O2") AnnotationAssertion( "InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+") AnnotationAssertion( "DKHGMERMDICWDU-GHDNBGIDSA-N") AnnotationAssertion( "444.64810") AnnotationAssertion( "444.30283") AnnotationAssertion( "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:863-61-6") AnnotationAssertion( "Chemspider:4445530") AnnotationAssertion( "DrugBank:DB12148") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1685") AnnotationAssertion( "FooDB:FDB029792") AnnotationAssertion( "HMDB:HMDB0030017") AnnotationAssertion( "KEGG:D00100") AnnotationAssertion( "MetaCyc:CPD-9726") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7259074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22692649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23169578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23346882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23702931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23832575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24085302") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:24138531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24342502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24426779") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24489112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24508562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24630057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24737747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24841104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24975215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30753659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31018587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31083359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31579595") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32086127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32150581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32412060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32448576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33051011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33542347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34202933") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2178866") AnnotationAssertion( "Wikipedia:Menatetrenone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone") AnnotationAssertion(Annotation( "UniProt") "menaquinone-4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-geranylgeranyl-1,4-naphthoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone") AnnotationAssertion(Annotation( "MetaCyc") "MK-4") AnnotationAssertion(Annotation( "MetaCyc") "MK4") AnnotationAssertion(Annotation( "ChemIDplus") "Menaquinone K4") AnnotationAssertion(Annotation( "ChemIDplus") "Vitamin MK 4") AnnotationAssertion(Annotation( "ChEBI") "menaquinone 4") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "menatetrenona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "menatetrenone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "menatetrenonum") AnnotationAssertion(Annotation( "ChemIDplus") "vitamin K2(20)") AnnotationAssertion( "CHEBI:78277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "menaquinone-4") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium feredetate) AnnotationAssertion( "An iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12FeN2NaO8") AnnotationAssertion( "InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4") AnnotationAssertion( "MKWYFZFMAMBPQK-UHFFFAOYSA-J") AnnotationAssertion( "367.04600") AnnotationAssertion( "366.98407") AnnotationAssertion( "[Na+].[O-]C(=O)C[N+]12CC[N+]34CC(=O)O[Fe--]13(OC(=O)C2)OC(=O)C4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15708-41-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:15708-41-5") AnnotationAssertion( "KEGG:D07145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17915799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24521261") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(3+) sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium {2,2',2'',2'''-[ethane-1,2-diyldi(nitrilo-kappaN)]tetraacetato-kappaO(4-)}ferrate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Calmosine") AnnotationAssertion(Annotation( "ChEBI") "Ferrostrane") AnnotationAssertion(Annotation( "ChEBI") "Ferrostrene") AnnotationAssertion(Annotation( "ChemIDplus") "NaFeEDTA") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sytron") AnnotationAssertion(Annotation( "ChemIDplus") "edathamil monosodium ferric salt") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "feredato de sodio") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "feredetate de sodium") AnnotationAssertion(Annotation( "ChemIDplus") "ferric sodium EDTA") AnnotationAssertion(Annotation( "ChemIDplus") "ferric sodium edetate") AnnotationAssertion(Annotation( "ChemIDplus") "ferric sodium ethylenediaminetetraacetate") AnnotationAssertion(Annotation( "ChemIDplus") "iron sodium ethylenediaminetetraacetate (1:1:1)") AnnotationAssertion(Annotation( "ChemIDplus") "monosodium ferric EDTA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "natrii feredetas") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ((ethylenedinitrilo)tetraacetatato)ferrate(III)") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ((ethylenedinitrilo)tetraacetato)ferrate(1-)") AnnotationAssertion(Annotation( "ChemIDplus") "sodium (N,N,N',N'-ethylenediaminetetraacetato)ferrate(1-)") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sodium feredetate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ferric EDTA") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ferric ethylenediaminetetraacetate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium iron EDTA") AnnotationAssertion(Annotation( "ChemIDplus") "sodium iron(III) ethylenediaminetetraacetate") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ironedetate") AnnotationAssertion( "CHEBI:78292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium feredetate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (food component) AnnotationAssertion( "A physiological role played by any substance that is distributed in foodstuffs. It includes materials derived from plants or animals, such as vitamins or minerals, as well as environmental contaminants.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dietary component") AnnotationAssertion(Annotation( "ChEBI") "dietary components") AnnotationAssertion(Annotation( "ChEBI") "food components") AnnotationAssertion( "CHEBI:78295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "food component") SubClassOf( ) # Class: (environmental contaminant) AnnotationAssertion( "Any minor or unwanted substance introduced into the environment that can have undesired effects.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "environmental contaminants") AnnotationAssertion( "CHEBI:78298") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "environmental contaminant") SubClassOf( ) # Class: (environmental food contaminant) AnnotationAssertion( "Any unwanted chemical in food. The term includes agrochemicals and industrial chemicals that may contaminate foodstuffs during their production, transportation or storage.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "environmental food contaminants") AnnotationAssertion( "CHEBI:78299") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "environmental food contaminant") SubClassOf( ) SubClassOf( ) # Class: (carminic acid) AnnotationAssertion( "A tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus.") AnnotationAssertion( "0") AnnotationAssertion( "C22H20O13") AnnotationAssertion( "InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1") AnnotationAssertion( "DGQLVPJVXFOQEV-JNVSTXMASA-N") AnnotationAssertion( "492.389") AnnotationAssertion( "492.09039") AnnotationAssertion( "C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO") AnnotationAssertion( "CHEBI:3422") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1260-17-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1260-17-9") AnnotationAssertion( "FooDB:FDB002568") AnnotationAssertion( "HMDB:HMDB0030658") AnnotationAssertion( "KEGG:C11254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24415463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24731378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24733592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29551461") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32319483") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1414932") AnnotationAssertion( "Wikipedia:Carminic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C.I. 75470") AnnotationAssertion(Annotation( "HMDB") "C.I. Natural Red 4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Carmine") AnnotationAssertion(Annotation( "HMDB") "Carmine red") AnnotationAssertion(Annotation( "ChemIDplus") "Coccinellin") AnnotationAssertion(Annotation( "ChemIDplus") "Coccus cacti extract") AnnotationAssertion(Annotation( "ChEBI") "Cochineal") AnnotationAssertion(Annotation( "ChemIDplus") "Cochineal extract") AnnotationAssertion(Annotation( "ChemIDplus") "Cochineal tincture") AnnotationAssertion(Annotation( "HMDB") "Natural red 4") AnnotationAssertion(Annotation( "ChemIDplus") "Sanred 1") AnnotationAssertion(Annotation( "HMDB") "Sun Red 1") AnnotationAssertion(Annotation( "ChemIDplus") "Sun Red No. 1") AnnotationAssertion( "CHEBI:78310") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carminic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-hydroxypropanoic acid) AnnotationAssertion( "A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") AnnotationAssertion( "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)") AnnotationAssertion( "JVTAAEKCZFNVCJ-UHFFFAOYSA-N") AnnotationAssertion( "90.07790") AnnotationAssertion( "90.03169") AnnotationAssertion( "CC(O)C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-21-5") AnnotationAssertion( "KEGG:C01432") AnnotationAssertion( "KEGG:D00111") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxypropanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxypropanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxypropionic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Lactic acid") AnnotationAssertion( "CHEBI:78320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxypropanoic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ethyl 2-hydroxypropanoate) AnnotationAssertion( "The ethyl ester obtained of 2-hydroxypropanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C5H10O3") AnnotationAssertion( "InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3") AnnotationAssertion( "LZCLXQDLBQLTDK-UHFFFAOYSA-N") AnnotationAssertion( "118.13110") AnnotationAssertion( "118.06299") AnnotationAssertion( "CCOC(=O)C(C)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl 2-hydroxypropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ethyl lactate") AnnotationAssertion( "CHEBI:78321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl 2-hydroxypropanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diphenyl sulfone) AnnotationAssertion( "A sulfone compound having two S-phenyl substituents. It has been found in plants like Gnidia glauca and Dioscorea bulbifera.") AnnotationAssertion( "0") AnnotationAssertion( "C12H10O2S") AnnotationAssertion( "InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H") AnnotationAssertion( "KZTYYGOKRVBIMI-UHFFFAOYSA-N") AnnotationAssertion( "218.27200") AnnotationAssertion( "218.04015") AnnotationAssertion( "O=S(=O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-63-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23535321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24367520") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1910573") AnnotationAssertion( "Wikipedia:Diphenyl_sulfone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "diphenyl sulfone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1,1'-sulfonyldibenzene") AnnotationAssertion(Annotation( "ChemIDplus") "Diphenylsulfone") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfobenzide") AnnotationAssertion(Annotation( "ChEBI") "bis-(phenyl)-sulfone") AnnotationAssertion( "CHEBI:78360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diphenyl sulfone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor) AnnotationAssertion( "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of UDP-N-acetylglucosamine 1-carboxyvinyltransferase (EC 2.5.1.7).") AnnotationAssertion( "Wikipedia:UDP-N-acetylglucosamine_1-carboxyvinyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.5.1.7 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MurA transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MurA transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyl-transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyl-transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyltransferase (EC 2.5.1.7) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyltransferase (EC 2.5.1.7) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine 1-carboxyvinyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine enoylpyruvyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP-N-acetylglucosamine enoylpyruvyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "enoylpyruvate transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "enoylpyruvate transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate-UDP-acetylglucosamine-3-enolpyruvyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate-UDP-acetylglucosamine-3-enolpyruvyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-2-acetamido-2-deoxy-D-glucose 2-enoyl-1-carboxyethyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-2-acetamido-2-deoxy-D-glucose 2-enoyl-1-carboxyethyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-N-acetyl-D-glucosamine 1-carboxyvinyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-N-acetyl-D-glucosamine 1-carboxyvinyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-N-acetyl-alpha-D-glucosamine 1-carboxyvinyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:UDP-N-acetyl-alpha-D-glucosamine 1-carboxyvinyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:uridine diphosphate N-acetylglucosamine enolpyruvyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:uridine diphosphate N-acetylglucosamine enolpyruvyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:uridine-5'-diphospho-N-acetyl-2-amino-2-deoxyglucose 3-enolpyruvyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphoenolpyruvate:uridine-5'-diphospho-N-acetyl-2-amino-2-deoxyglucose 3-enolpyruvyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphopyruvate-uridine diphosphoacetylglucosamine pyruvatetransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphopyruvate-uridine diphosphoacetylglucosamine pyruvatetransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-UDP-acetylglucosamine transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-UDP-acetylglucosamine transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-uridine diphospho-N-acetyl-glucosamine transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-uridine diphospho-N-acetyl-glucosamine transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-uridine diphospho-N-acetylglucosamine transferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate-uridine diphospho-N-acetylglucosamine transferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvic-uridine diphospho-N-acetylglucosaminyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvic-uridine diphospho-N-acetylglucosaminyltransferase inhibitors") AnnotationAssertion( "CHEBI:78379") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor") SubClassOf( ) # Class: (1-[1-(2-benzylphenoxy)propan-2-yl]piperidine) AnnotationAssertion( "An aromatic ether that is the 2-benzylphenyl ether of 2-(piperidin-1-yl)propanol.") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[1-(2-benzylphenoxy)propan-2-yl]piperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[1-(2-benzylphenoxy)propan-2-yl]piperidine") SubClassOf( ) SubClassOf( ) # Class: ((R)-benproperine) AnnotationAssertion( "A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m1/s1") AnnotationAssertion( "JTUQXGZRVLWBCR-GOSISDBHSA-N") AnnotationAssertion( "309.44520") AnnotationAssertion( "309.20926") AnnotationAssertion( "C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12567913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15005888") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-benproperine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-benproperine") AnnotationAssertion( "CHEBI:78388") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-benproperine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-benproperine) AnnotationAssertion( "A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has S configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/t18-/m0/s1") AnnotationAssertion( "JTUQXGZRVLWBCR-SFHVURJKSA-N") AnnotationAssertion( "309.44520") AnnotationAssertion( "309.20926") AnnotationAssertion( "C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12567913") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15005888") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-benproperine") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-benproperine") AnnotationAssertion( "CHEBI:78389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-benproperine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-benproperine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H28NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m1/s1") AnnotationAssertion( "JTUQXGZRVLWBCR-GOSISDBHSA-O") AnnotationAssertion( "310.45260") AnnotationAssertion( "310.21654") AnnotationAssertion( "C[C@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-1-(2-benzylphenoxy)propan-2-yl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-benproperine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-benproperine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H28NO") AnnotationAssertion( "InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3/p+1/t18-/m0/s1") AnnotationAssertion( "JTUQXGZRVLWBCR-SFHVURJKSA-O") AnnotationAssertion( "310.45260") AnnotationAssertion( "310.21654") AnnotationAssertion( "C[C@@H](COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78392") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-benproperine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ({2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol) AnnotationAssertion( "A member of the class of quinolines that is 1,2,3,4-tetrahydroquinoline which is substituted at positions 2, 6, and 7 by (isopropylamino)methyl, hydroxymethyl, and nitro groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O3") AnnotationAssertion( "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3") AnnotationAssertion( "XCGYUJZMCCFSRP-UHFFFAOYSA-N") AnnotationAssertion( "279.33480") AnnotationAssertion( "279.15829") AnnotationAssertion( "CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+]([O-])=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21738-42-1") AnnotationAssertion( "KEGG:C07341") AnnotationAssertion( "KEGG:D00460") AnnotationAssertion( "LINCS:LSM-6378") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78416") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "{2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-oxamniquine) AnnotationAssertion( "A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O3") AnnotationAssertion( "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1") AnnotationAssertion( "XCGYUJZMCCFSRP-GFCCVEGCSA-N") AnnotationAssertion( "279.33480") AnnotationAssertion( "279.15829") AnnotationAssertion( "CC(C)NC[C@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2490562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7767464") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{(2R)-2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2R)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol") AnnotationAssertion( "CHEBI:78417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-oxamniquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-oxamniquine) AnnotationAssertion( "A {2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol that has S configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O3") AnnotationAssertion( "InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1") AnnotationAssertion( "XCGYUJZMCCFSRP-LBPRGKRZSA-N") AnnotationAssertion( "279.33480") AnnotationAssertion( "279.15829") AnnotationAssertion( "CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2083150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2490562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7767464") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{(2S)-2-[(isopropylamino)methyl]-7-nitro-1,2,3,4-tetrahydroquinolin-6-yl}methanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S)-1,2,3,4-tetrahydro-2-{[(1-methylethyl)amino]methyl}-7-nitro-6-quinolinemethanol") AnnotationAssertion( "CHEBI:78418") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-oxamniquine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (albiglutide) AnnotationAssertion( "0") AnnotationAssertion( "C148H223N39O46") AnnotationAssertion( "InChI=1S/C148H223N39O46/c1-16-76(10)119(144(229)165-79(13)124(209)173-103(59-85-62-157-90-35-24-23-34-88(85)90)134(219)175-99(55-73(4)5)135(220)184-117(74(6)7)142(227)172-91(36-25-27-51-149)126(211)159-66-111(197)168-97(147(232)233)38-29-53-156-148(153)154)186-136(221)101(56-82-30-19-17-20-31-82)176-131(216)96(46-50-115(203)204)171-130(215)92(37-26-28-52-150)169-123(208)78(12)163-122(207)77(11)164-129(214)95(43-47-108(152)194)167-110(196)65-160-128(213)94(45-49-114(201)202)170-132(217)98(54-72(2)3)174-133(218)100(58-84-39-41-87(193)42-40-84)177-139(224)105(68-188)180-141(226)107(70-190)181-143(228)118(75(8)9)185-138(223)104(61-116(205)206)178-140(225)106(69-189)182-146(231)121(81(15)192)187-137(222)102(57-83-32-21-18-22-33-83)179-145(230)120(80(14)191)183-112(198)67-161-127(212)93(44-48-113(199)200)166-109(195)64-158-125(210)89(151)60-86-63-155-71-162-86/h17-24,30-35,39-42,62-63,71-81,89,91-107,117-121,157,188-193H,16,25-29,36-38,43-61,64-70,149-151H2,1-15H3,(H2,152,194)(H,155,162)(H,158,210)(H,159,211)(H,160,213)(H,161,212)(H,163,207)(H,164,214)(H,165,229)(H,166,195)(H,167,196)(H,168,197)(H,169,208)(H,170,217)(H,171,215)(H,172,227)(H,173,209)(H,174,218)(H,175,219)(H,176,216)(H,177,224)(H,178,225)(H,179,230)(H,180,226)(H,181,228)(H,182,231)(H,183,198)(H,184,220)(H,185,223)(H,186,221)(H,187,222)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,232,233)(H4,153,154,156)/t76-,77-,78-,79-,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-/m0/s1") AnnotationAssertion( "OGWAVGNOAMXIIM-VTAHJYCESA-N") AnnotationAssertion( "3284.594") AnnotationAssertion( "3282.63094") AnnotationAssertion( "[H]N[C@@H](CC1=CNC=N1)C(NCC(N[C@@H](CCC(O)=O)C(NCC(N[C@@H]([C@@H](C)O)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H]([C@@H](C)O)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(O)=O)C(NCC(N[C@@H](CCC(N)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](CCCCN)C(N[C@@H](CCC(O)=O)C(N[C@@H](CC4=CC=CC=C4)C(N[C@@H]([C@H](CC)C)C(N[C@@H](C)C(N[C@@H](CC5=CNC6=C5C=CC=C6)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCCN)C(NCC(N[C@@H](CCCNC(N)=N)C(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O") AnnotationAssertion( "CHEBI:136045") AnnotationAssertion(Annotation( "DrugCentral") "CAS:782500-75-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4927") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "GSK-716155") AnnotationAssertion(Annotation( "DrugCentral") "GSK716155") AnnotationAssertion(Annotation( "DrugCentral") "albugon") AnnotationAssertion(Annotation( "DrugCentral") "tanzeum") AnnotationAssertion( "CHEBI:78425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "albiglutide") SubClassOf( ) # Class: (ceritinib) AnnotationAssertion( "A member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(piperidin-4-yl)-5-methylphenyl and 2-(isopropylsulfonyl)phenyl substituents. Used for the treatment of ALK-positive metastatic non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C28H36ClN5O3S") AnnotationAssertion( "InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)") AnnotationAssertion( "VERWOWGGCGHDQE-UHFFFAOYSA-N") AnnotationAssertion( "558.137") AnnotationAssertion( "557.22274") AnnotationAssertion( "N=1C(=NC(=C(C1)Cl)NC=2C(=CC=CC2)S(C(C)C)(=O)=O)NC=3C=C(C(=CC3OC(C)C)C4CCNCC4)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1032900-25-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4866") AnnotationAssertion( "LINCS:LSM-36374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24670165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24675041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24789171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24856155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24891360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24963575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24963576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24980964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24984564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25002599") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18383989") AnnotationAssertion( "Wikipedia:Ceritinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-N(2)-{5-methyl-4-(piperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N(4)-[2-(propane-2-sulfonyl)phenyl]pyrimidine-2,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ZYKADIA") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceritinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ceritinibum") AnnotationAssertion( "CHEBI:78432") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ceritinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (refrigerant) AnnotationAssertion( "A substance used in a thermodynamic heat pump cycle or refrigeration cycle that undergoes a phase change from a gas to a liquid and back. Refrigerants are used in air-conditioning systems and freezers or refrigerators and are assigned a \"R\" number (by ASHRAE - formerly the American Society of Heating, Refrigerating and Air Conditioning Engineers), which is determined systematically according to their molecular structure.") AnnotationAssertion( "Wikipedia:Refrigerant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "refrigerants") AnnotationAssertion( "CHEBI:78433") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "refrigerant") SubClassOf( ) # Class: (EC 3.1.1.1 (carboxylesterase) inhibitor) AnnotationAssertion( "Any EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that inhibits the action of carboxylesterase (EC 3.1.1.1 ).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Alpha-carboxylesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Alpha-carboxylesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Beta-esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Beta-esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.1.1.1 (carboxylesterase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ali-esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ali-esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "butyrate esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "butyrate esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "butyryl esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "butyryl esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxyl ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxyl ester hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylate esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylate esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylic acid esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylic esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylic esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "carboxylic-ester hydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "carboxylic-ester hydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cocaine esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cocaine esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "esterase A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "esterase A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "esterase B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "esterase B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "esterase D inhibitor") AnnotationAssertion(Annotation( "ChEBI") "esterase D inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methylbutyrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methylbutyrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methylbutyrate esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methylbutyrate esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "monobutyrase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "monobutyrase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonspecific carboxylesterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nonspecific carboxylesterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "procaine esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "procaine esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "propionyl esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "propionyl esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serine esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serine esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "triacetin esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "triacetin esterase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "vitamin A esterase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "vitamin A esterase inhibitors") AnnotationAssertion( "CHEBI:78444") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.1.1.1 (carboxylesterase) inhibitor") SubClassOf( ) # Class: (oxycodone) AnnotationAssertion( "A semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain.") AnnotationAssertion( "0") AnnotationAssertion( "C18H21NO4") AnnotationAssertion( "InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1") AnnotationAssertion( "BRUQQQPBMZOVGD-XFKAJCMBSA-N") AnnotationAssertion( "315.36360") AnnotationAssertion( "315.14706") AnnotationAssertion( "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:43446") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-42-6") AnnotationAssertion( "DrugBank:DB00497") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2029") AnnotationAssertion( "KEGG:C08018") AnnotationAssertion( "KEGG:D05312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27093887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27873179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27921252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28074831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28080998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28107783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28127624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28170358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28194654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28205004") AnnotationAssertion( "Wikipedia:Oxycodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxycodone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-14-Hydroxydihydrocodeinone") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydro-14-hydroxycodeinone") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydrohydroxycodeinone") AnnotationAssertion(Annotation( "ChemIDplus") "Dihydroxycodeinone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxicodona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxycodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxycodone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxycodonum") AnnotationAssertion( "CHEBI:7852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxycodone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,7-bis(dimethylamino)phenothiazine) AnnotationAssertion( "A member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7.") AnnotationAssertion( "0") AnnotationAssertion( "C16H19N3S") AnnotationAssertion( "InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,15H,1-4H3") AnnotationAssertion( "DDCCHUHICUGJCF-UHFFFAOYSA-N") AnnotationAssertion( "285.40700") AnnotationAssertion( "285.12997") AnnotationAssertion( "CN(C)C1=CC2Sc3cc(ccc3N=C2C=C1)N(C)C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8131736") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N,N',N'-tetramethyl-4aH-phenothiazine-3,7-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78523") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,7-bis(dimethylamino)phenothiazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tafamidis) AnnotationAssertion( "A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole-6-carboxylic acid in which the hydrogen at position 2 is replaced by a 3,5-dichlorophenyl group. Used (as its meglumine salt) for the amelioration of transthyretin-related hereditary amyloidosis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H7Cl2NO3") AnnotationAssertion( "InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)") AnnotationAssertion( "TXEIIPDJKFWEEC-UHFFFAOYSA-N") AnnotationAssertion( "308.11600") AnnotationAssertion( "306.98030") AnnotationAssertion( "OC(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:594839-88-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:594839-88-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4192") AnnotationAssertion( "KEGG:D09673") AnnotationAssertion( "PDBeChem:3MI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22378262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22645360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22645721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22843282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23569001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23834402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23974642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24000164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24101373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24749898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25003808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25022953") AnnotationAssertion( "Patent:WO2011131661") AnnotationAssertion( "Patent:WO2013060668") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9496624") AnnotationAssertion( "Wikipedia:Tafamidis") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(3,5-dichlorophenyl)benzoxazole-6-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Fx-1006") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tafamidis") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tafamidis") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tafamidisum") AnnotationAssertion( "CHEBI:78538") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tafamidis") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (zofenopril) AnnotationAssertion( "A proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23NO4S2") AnnotationAssertion( "InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1") AnnotationAssertion( "IAIDUHCBNLFXEF-MNEFBYGVSA-N") AnnotationAssertion( "429.55200") AnnotationAssertion( "429.10685") AnnotationAssertion( "C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:81872-10-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:81872-10-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2866") AnnotationAssertion( "KEGG:D08688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21377823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21394524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21888941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22090052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22107891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22162922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22455094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22707187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23030285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23096377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23552127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23582628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23882152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24415271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24501330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24583202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24935917") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6443047") AnnotationAssertion( "Wikipedia:Zofenopril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)-L-proline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "zofenopril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zofenopril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "zofenoprilum") AnnotationAssertion( "CHEBI:78539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zofenopril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (apremilast) AnnotationAssertion( "A member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O7S") AnnotationAssertion( "InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1") AnnotationAssertion( "IMOZEMNVLZVGJZ-QGZVFWFLSA-N") AnnotationAssertion( "460.50000") AnnotationAssertion( "460.13042") AnnotationAssertion( "CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc(NC(C)=O)c2C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:608141-41-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:608141-41-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4829") AnnotationAssertion( "KEGG:D08860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22910104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22984171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23030767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23569359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23588944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23663752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23986162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24072562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24592316") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24595547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24702658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24797159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24846499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24852768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24869713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24882690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24979544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24997741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24998661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25027606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25050054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25054629") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12446985") AnnotationAssertion( "Wikipedia:Apremilast") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "CC 10004") AnnotationAssertion(Annotation( "ChemIDplus") "CC-10004") AnnotationAssertion(Annotation( "ChemIDplus") "CC10004") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "OTEZLA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "apremilast") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "apremilast") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "apremilastum") AnnotationAssertion( "CHEBI:78540") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "apremilast") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ponatinib) AnnotationAssertion( "A benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABL(T315I).") AnnotationAssertion( "0") AnnotationAssertion( "C29H27F3N6O") AnnotationAssertion( "InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)") AnnotationAssertion( "PHXJVRSECIGDHY-UHFFFAOYSA-N") AnnotationAssertion( "532.55950") AnnotationAssertion( "532.21984") AnnotationAssertion( "CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:943319-70-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:943319-70-8") AnnotationAssertion( "DrugBank:DB08901") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4716") AnnotationAssertion( "HMDB:HMDB0240214") AnnotationAssertion( "KEGG:D09950") AnnotationAssertion( "LINCS:LSM-1151") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8895737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24297701") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24402926") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24407160") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24408322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24472312") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24481648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24550512") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24552773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24586514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24596204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24602068") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:24695735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24729118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24756787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24766374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24768818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24807266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24934866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30417093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33929369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34406581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34649276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34821935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34871094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34885009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34939982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34984405") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34987886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35059859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35091442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35091541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35122387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35151199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35325305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35332794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35338182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35349077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35411096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35412404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35544670") AnnotationAssertion( "Patent:US2014038920") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12923700") AnnotationAssertion( "Wikipedia:Ponatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AP 24534") AnnotationAssertion(Annotation( "ChEBI") "AP-24534") AnnotationAssertion(Annotation( "ChemIDplus") "AP24534") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ponatinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ponatinibum") AnnotationAssertion( "CHEBI:78543") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ponatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pipamperone) AnnotationAssertion( "A member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol.") AnnotationAssertion( "0") AnnotationAssertion( "C21H30FN3O2") AnnotationAssertion( "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)") AnnotationAssertion( "AXKPFOAXAHJUAG-UHFFFAOYSA-N") AnnotationAssertion( "375.48020") AnnotationAssertion( "375.23221") AnnotationAssertion( "NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1893-33-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1893-33-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2181") AnnotationAssertion( "KEGG:D02622") AnnotationAssertion( "LINCS:LSM-2586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1359893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21349239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24614672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:610354") AnnotationAssertion( "Patent:BE610830") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:496532") AnnotationAssertion( "Wikipedia:Pipamperone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidine-4'-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1'-(3-(p-fluorobenzoyl)propyl)-(1,4'-bipiperidine)-4'-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "R 3345") AnnotationAssertion(Annotation( "ChEBI") "R-3345") AnnotationAssertion(Annotation( "ChemIDplus") "floropipamide") AnnotationAssertion(Annotation( "ChemIDplus") "p-fluoro-gamma-(4-piperidino-4-carbamoylpiperidino)butyrophenone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pipamperona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pipamperone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pipamperonum") AnnotationAssertion( "CHEBI:78549") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pipamperone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxybutynin) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder.") AnnotationAssertion( "0") AnnotationAssertion( "C22H31NO3") AnnotationAssertion( "InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3") AnnotationAssertion( "XIQVNETUBQGFHX-UHFFFAOYSA-N") AnnotationAssertion( "357.494") AnnotationAssertion( "357.23039") AnnotationAssertion( "C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2707356") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5633-20-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5633-20-5") AnnotationAssertion( "DrugBank:DB01062") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2028") AnnotationAssertion( "KEGG:C07360") AnnotationAssertion( "KEGG:D00465") AnnotationAssertion( "LINCS:LSM-5111") AnnotationAssertion( "Patent:GB940540") AnnotationAssertion( "Wikipedia:Oxybutynin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxybutynin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Ditropan") AnnotationAssertion(Annotation( "DrugCentral") "ditropan") AnnotationAssertion(Annotation( "DrugCentral") "kentera") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxibutinina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxybutynin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxybutynine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxybutyninum") AnnotationAssertion( "CHEBI:7856") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxybutynin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrimidinecarboxylic acid) AnnotationAssertion( "Any pyrimidine that bears one or more carboxylic acid substituents.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidinecarboxylic acids") AnnotationAssertion( "CHEBI:78574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidinecarboxylic acid") SubClassOf( ) SubClassOf( ) # Class: (ursodeoxycholate) AnnotationAssertion( "A bile acid anion that is the conjugate base of ursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C24H39O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1") AnnotationAssertion( "RUDATBOHQWOJDD-UZVSRGJWSA-M") AnnotationAssertion( "391.56460") AnnotationAssertion( "391.28538") AnnotationAssertion( "C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5305486") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oate") AnnotationAssertion(Annotation( "UniProt") "ursodeoxycholate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ursodeoxycholate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino acid zwitterion) AnnotationAssertion( "An amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any alpha-amino acid; major species at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C2H4NO2R") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[NH3+]C([*])C([O-])=O") AnnotationAssertion( "CHEBI:83409") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Alpha-Amino-Acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an alpha-amino acid") AnnotationAssertion( "CHEBI:78608") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino acid zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrates and carbohydrate derivatives) AnnotationAssertion( "Any organooxygen compound that is a polyhydroxy-aldehyde or -ketone, or a compound derived from one. Carbohydrates contain only carbon, hydrogen and oxygen and usually have an empirical formula Cm(H2O)n; carbohydrate derivatives may contain other elements by substitution or condensation.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbohydrates and derivatives") AnnotationAssertion(Annotation( "ChEBI") "carbohydrates and their derivatives") AnnotationAssertion( "CHEBI:78616") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbohydrates and carbohydrate derivatives") SubClassOf( ) # Class: (L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo) AnnotationAssertion( "A linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence.") AnnotationAssertion( "0") AnnotationAssertion( "C29H50O26") AnnotationAssertion( "InChI=1S/C29H50O26/c30-2-7(34)19-13(40)11(38)15(42)25(50-19)49-5-10(37)21-14(41)12(39)16(43)26(52-21)54-24-17(44)20(8(35)3-31)51-27(18(24)45)53-22-6(33)1-29(48,28(46)47)55-23(22)9(36)4-32/h6-27,30-45,48H,1-5H2,(H,46,47)/t6-,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21-,22-,23-,24+,25+,26-,27-,29-/m1/s1") AnnotationAssertion( "OAQKHKZLKJZEFZ-BTWUNCABSA-N") AnnotationAssertion( "814.69170") AnnotationAssertion( "814.25903") AnnotationAssertion( "OC[C@H](O)[C@H]1O[C@H](OC[C@H](O)[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](O)C[C@@](O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24479563") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-glycero-alpha-D-manno-heptopyranosyl-(1->7)-L-glycero-alpha-D-manno-heptopyranosyl-(1->3)-L-glycero-alpha-D-manno-heptopyranosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-D-Hep-(1->7)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-alpha-Kdo [Click on the icon to display the ASCII name]") AnnotationAssertion(Annotation( "ChEBI") "L-glycero-alpha-D-manno-heptosyl-(1->7)-L-glycero-alpha-D-manno-heptosyl-(1->3)-L-glycero-alpha-D-manno-heptosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid") AnnotationAssertion( "CHEBI:78618") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo") SubClassOf( ) # Class: (oxymetazoline) AnnotationAssertion( "A member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1H-imidazol-2-ylmethyl and tert-butyl groups, respectively. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion.") AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2O") AnnotationAssertion( "InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)") AnnotationAssertion( "WYWIFABBXFUGLM-UHFFFAOYSA-N") AnnotationAssertion( "260.37460") AnnotationAssertion( "260.18886") AnnotationAssertion( "Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1491-59-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1491-59-4") AnnotationAssertion( "DrugBank:DB00935") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2032") AnnotationAssertion( "HMDB:HMDB0015070") AnnotationAssertion( "KEGG:C07363") AnnotationAssertion( "KEGG:D08322") AnnotationAssertion( "LINCS:LSM-2353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10487000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21177487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23679077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23988443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4003266") AnnotationAssertion( "Patent:DE1117588") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:886303") AnnotationAssertion( "Wikipedia:Oxymetazoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-tert-butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-t-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxymetazolina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxymetazoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxymetazolinum") AnnotationAssertion( "CHEBI:7862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxymetazoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-cis-retinoate) AnnotationAssertion( "A retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C20H27O2") AnnotationAssertion( "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+") AnnotationAssertion( "SHGAZHPCJJPHSC-ZVCIMWCZSA-M") AnnotationAssertion( "299.42770") AnnotationAssertion( "299.20165") AnnotationAssertion( "C\\C(\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=C\\C(\\C)=C\\C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9cis)-15-oxidoretinal") AnnotationAssertion(Annotation( "UniProt") "9-cis-retinoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoate") AnnotationAssertion( "CHEBI:78630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-cis-retinoate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chroman-6-ol) AnnotationAssertion( "A chromanol that is chromane in which the hydrogen at position 6 is replaced by a hydroxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,10H,1-2,5H2") AnnotationAssertion( "GZCJJOLJSBCUNR-UHFFFAOYSA-N") AnnotationAssertion( "150.17450") AnnotationAssertion( "150.06808") AnnotationAssertion( "Oc1ccc2OCCCc2c1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1283166") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,4-dihydro-2H-chromen-6-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,4-dihydrobenzopyran-6-ol") AnnotationAssertion( "CHEBI:78631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chroman-6-ol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxymetholone) AnnotationAssertion( "A 3-oxo-5alpha- steroid that is 4,5alpha-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17alpha position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects.") AnnotationAssertion( "0") AnnotationAssertion( "C21H32O3") AnnotationAssertion( "InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1") AnnotationAssertion( "ICMWWNHDUZJFDW-IYRCEVNGSA-N") AnnotationAssertion( "332.47700") AnnotationAssertion( "332.23514") AnnotationAssertion( "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:434-07-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:434-07-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:434-07-1") AnnotationAssertion( "KEGG:C07393") AnnotationAssertion( "KEGG:D00490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11071398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1125426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11440282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21860526") AnnotationAssertion( "Patent:DE1070632") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2623806") AnnotationAssertion( "Wikipedia:Oxymetholone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17beta-hydroxy-2-(hydroxymethylidene)-17-methyl-5alpha-androstan-3-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(5alpha,17beta)-17-hydroxy-2-(hydroxymethylidene)-17-methylandrostan-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17alpha-methyl-2-hydroxymethylene-17-hydroxy-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "17beta-hydroxy-2-(hydroxymethylene)-17-methyl-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxymethylene-17alpha-methyl-17beta-hydroxy-5alpha-androstan-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxymethylene-17alpha-methyl-5alpha-androstan-17beta-ol-3-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxymethylene-17alpha-methyldihydrotestosterone") AnnotationAssertion(Annotation( "ChemIDplus") "4,5alpha-dihydro-2-hydroxymethylene-17alpha-methyltestosterone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Adroyd") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Anadrol-50") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Anapolon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nastenon") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Pardroyd") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Plenastril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Protanabol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Synasteron") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oximetolona") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxymetholone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "oxymetholonum") AnnotationAssertion( "CHEBI:7864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxymetholone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Oxymorphone) AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO4") AnnotationAssertion( "InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1") AnnotationAssertion( "UQCNKQCJZOAFTQ-ISWURRPUSA-N") AnnotationAssertion( "301.338") AnnotationAssertion( "301.13141") AnnotationAssertion( "CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-41-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2034") AnnotationAssertion( "HMDB:HMDB0015323") AnnotationAssertion( "KEGG:C08019") AnnotationAssertion( "KEGG:D08323") AnnotationAssertion( "VSDB:2986") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxymorphone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(-)-Oxymorphone") AnnotationAssertion(Annotation( "DrugCentral") "14-Hydroxydihydromorphinone") AnnotationAssertion(Annotation( "DrugCentral") "oxymorphone HCl") AnnotationAssertion(Annotation( "DrugCentral") "oxymorphone hydrochloride") AnnotationAssertion( "CHEBI:7865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Oxymorphone") SubClassOf( ) # Class: (royal jelly) AnnotationAssertion( "A mixture secreted by the hypopharyngeal gland of young worker bees (Apis mellifera) and fed as it is secreted to the queen bee and to larvae that are being raised as potential queen bees; it is not stored. Water makes up about two thirds of fresh royal jelly, with the remainder consisting mostly of proteins and sugars, followed by lipids (mostly free fatty acids containing short (8 to 10 carbon atom) chains with uncommon structures) and water-soluble vitamins.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:8031-67-2") AnnotationAssertion( "KEGG:D09754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15693061") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20538419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21858156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23442692") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24084354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24377747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24444696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24529077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24610413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24831369") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11320149") AnnotationAssertion( "Wikipedia:Royal_jelly") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "queen bee jelly") AnnotationAssertion( "CHEBI:78665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "royal jelly") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium chlorite) AnnotationAssertion( "An inorganic sodium salt in which chlorite is the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "ClNaO2") AnnotationAssertion( "InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1") AnnotationAssertion( "UKLNMMHNWFDKNT-UHFFFAOYSA-M") AnnotationAssertion( "90.44200") AnnotationAssertion( "89.94845") AnnotationAssertion( "[Na+].[O-][Cl]=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-19-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7758-19-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7758-19-2") AnnotationAssertion( "KEGG:C19523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21905903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22996135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24279902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11342987") AnnotationAssertion( "Wikipedia:Sodium_chlorite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium chlorite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorite sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorous acid, sodium salt") AnnotationAssertion(Annotation( "ChEBI") "NaClO2") AnnotationAssertion(Annotation( "ChEBI") "NaO2Cl") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Textone") AnnotationAssertion( "CHEBI:78667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium chlorite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((E)-10-hydroxydec-2-enoic acid) AnnotationAssertion( "An omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O3") AnnotationAssertion( "InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+") AnnotationAssertion( "QHBZHVUGQROELI-SOFGYWHQSA-N") AnnotationAssertion( "186.24810") AnnotationAssertion( "186.12559") AnnotationAssertion( "OCCCCCCC\\C=C\\C(O)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND43970713") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44636376") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14113-05-4") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01050157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10327631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17373456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17566341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25789174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26363875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30184093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31614141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31820078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31963373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33050588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7580313") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1705452") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-10-hydroxydec-2-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2E)-10-hydroxy-2-decenoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-10-hydroxy-2-decenoic acid") AnnotationAssertion(Annotation( "LIPID_MAPS") "10-hydroxy-2E-decenoic acid") AnnotationAssertion(Annotation( "ChEBI") "trans-10-hydroxy-2-decenoic acid") AnnotationAssertion(Annotation( "ChEBI") "trans-10-hydroxydec-2-enoic acid") AnnotationAssertion( "CHEBI:78668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(E)-10-hydroxydec-2-enoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fundamental metabolite) AnnotationAssertion( "Any metabolite produced by all living cells.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "essential metabolite") AnnotationAssertion(Annotation( "ChEBI") "essential metabolites") AnnotationAssertion(Annotation( "ChEBI") "fundamental metabolites") AnnotationAssertion( "CHEBI:78675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fundamental metabolite") SubClassOf( ) # Class: (EC 4.6.1.2 (guanylate cyclase) inhibitor) AnnotationAssertion( "An EC 4.6.* (P-O lyase) inhibitor that interferes with the action of enzyme guanylate cyclase (EC 4.6.1.2).") AnnotationAssertion( "Wikipedia:Guanylate_cyclase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.1.2 (guanylate cyclase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.1.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 4.6.1.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GTP diphosphate-lyase (cyclizing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GTP diphosphate-lyase (cyclizing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GTP diphosphate-lyase (cyclizing; 3',5'-cyclic-GMP-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GTP diphosphate-lyase (cyclizing; 3',5'-cyclic-GMP-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "guanyl cyclase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "guanyl cyclase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "guanylyl cyclase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "guanylyl cyclase inhibitors") AnnotationAssertion( "CHEBI:78678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 4.6.1.2 (guanylate cyclase) inhibitor") SubClassOf( ) # Class: (Oxyphencyclimine) AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O3") AnnotationAssertion( "InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3") AnnotationAssertion( "DUDKAZCAISNGQN-UHFFFAOYSA-N") AnnotationAssertion( "344.449") AnnotationAssertion( "344.20999") AnnotationAssertion( "CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-53-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2026") AnnotationAssertion( "HMDB:HMDB0014527") AnnotationAssertion( "KEGG:C07851") AnnotationAssertion( "KEGG:D08325") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxyphencyclimine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "daricon") AnnotationAssertion(Annotation( "DrugCentral") "oxyphencyclimine HCl") AnnotationAssertion(Annotation( "DrugCentral") "oxyphencyclimine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "oxyphencyclimine monohydrochloride") AnnotationAssertion( "CHEBI:7868") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Oxyphencyclimine") SubClassOf( ) # Class: (hydrolysable tannin) AnnotationAssertion( "A tannin that yields gallic or ellagic acids upon acid hydrolysis.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10647222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18855732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19695651") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20390369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21725979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21805983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23449204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23724679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23798544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7765613") AnnotationAssertion( "Wikipedia:Hydrolysable_tannin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydrolysable tannins") AnnotationAssertion(Annotation( "ChEBI") "hydrolyzable tannin") AnnotationAssertion(Annotation( "ChEBI") "hydrolyzable tannins") AnnotationAssertion( "CHEBI:78689") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydrolysable tannin") SubClassOf( ) # Class: (1-[biphenyl-4-yl(phenyl)methyl]imidazole) AnnotationAssertion( "A member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N2") AnnotationAssertion( "InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H") AnnotationAssertion( "OCAPBUJLXMYKEJ-UHFFFAOYSA-N") AnnotationAssertion( "310.39170") AnnotationAssertion( "310.14700") AnnotationAssertion( "c1cn(cn1)C(c1ccccc1)c1ccc(cc1)-c1ccccc1") AnnotationAssertion( "LINCS:LSM-5184") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[biphenyl-4-yl(phenyl)methyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78692") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[biphenyl-4-yl(phenyl)methyl]imidazole") SubClassOf( ) SubClassOf( ) # Class: ((R)-bifonazole) AnnotationAssertion( "A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the R-enantiomer of bifonazole.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N2") AnnotationAssertion( "InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m1/s1") AnnotationAssertion( "OCAPBUJLXMYKEJ-JOCHJYFZSA-N") AnnotationAssertion( "310.39170") AnnotationAssertion( "310.14700") AnnotationAssertion( "c1cn(cn1)[C@H](c1ccccc1)c1ccc(cc1)-c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8626154") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(R)-biphenyl-4-yl(phenyl)methyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-bifonazole") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-bifonazole") AnnotationAssertion( "CHEBI:78693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-bifonazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-bifonazole) AnnotationAssertion( "A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the S-enantiomer of bifonazole.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18N2") AnnotationAssertion( "InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1") AnnotationAssertion( "OCAPBUJLXMYKEJ-QFIPXVFZSA-N") AnnotationAssertion( "310.39170") AnnotationAssertion( "310.14700") AnnotationAssertion( "c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8626153") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(S)-biphenyl-4-yl(phenyl)methyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-bifonazole") AnnotationAssertion(Annotation( "ChEBI") "(S)-(+)-bifonazole") AnnotationAssertion( "CHEBI:78694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-bifonazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrahydropyrimidine) AnnotationAssertion( "Any organonitrogen heterocyclic compound containing a pyrimidine ring that has been reduced by the formal addition of 2 mol eq. of hydrogen.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tetrahydropyrimidines") AnnotationAssertion( "CHEBI:78712") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrahydropyrimidine") SubClassOf( ) # Class: (1,4,5,6-tetrahydropyrimidines) AnnotationAssertion( "Any tetrahydropyrimidine in which the double bond is between positions 1 and 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4N2R8") AnnotationAssertion( "76.056") AnnotationAssertion( "76.00615") AnnotationAssertion( "[*]N1C([*])=NC([*])([*])C([*])([*])C1([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,4,5,6-tetrahydropyrimidines") SubClassOf( ) # Class: (oxytocin) AnnotationAssertion( "A cyclic nonapeptide hormone with amino acid sequence CYIQNCPLG that also acts as a neurotransmitter in the brain; the principal uterine-contracting and milk-ejecting hormone of the posterior pituitary. Together with the neuropeptide vasopressin, it is believed to influence social cognition and behaviour.") AnnotationAssertion( "0") AnnotationAssertion( "C43H66N12O12S2") AnnotationAssertion( "InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1") AnnotationAssertion( "XNOPRXBHLZRZKH-DSZYJQQASA-N") AnnotationAssertion( "1007.18982") AnnotationAssertion( "1006.43646") AnnotationAssertion( "[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3586108") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-56-6") AnnotationAssertion( "DrugBank:DB00107") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2042") AnnotationAssertion( "HMDB:HMDB0002865") AnnotationAssertion( "KEGG:C00746") AnnotationAssertion( "KEGG:D00089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10027619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10834934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10949083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10949750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10983343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11134819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13305558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15815422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18593851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18988842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19104313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19369205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19482229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24706799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25209411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32509991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32683141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32979349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33192340") AnnotationAssertion( "Patent:US2938891") AnnotationAssertion( "Patent:US3076797") AnnotationAssertion( "Wikipedia:Oxytocin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-({(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-leucylglycinamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxytocin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1-Hemicystine)oxytocin") AnnotationAssertion(Annotation( "ChemIDplus") "3-Isoleucine-8-leucine vasopressin") AnnotationAssertion(Annotation( "ChemIDplus") "Endopituitrina") AnnotationAssertion(Annotation( "ChemIDplus") "L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic(1-6)-disulfide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "OT") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "OXT") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ocytocin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Orasthin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pitocin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Piton S") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Syntocinon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Syntocinon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxitocina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxytocin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxytocine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "oxytocinum") AnnotationAssertion( "CHEBI:7872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxytocin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate) AnnotationAssertion( "A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C17H23NO3") AnnotationAssertion( "InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?") AnnotationAssertion( "RKUNBYITZUJHSG-SPUOUPEWSA-N") AnnotationAssertion( "289.36940") AnnotationAssertion( "289.16779") AnnotationAssertion( "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-55-8") AnnotationAssertion( "KEGG:C01479") AnnotationAssertion( "KEGG:D00113") AnnotationAssertion( "KNApSAcK:C00002277") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "dl-Hyoscyamine") AnnotationAssertion( "CHEBI:78734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (emodepside) AnnotationAssertion( "A cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats.") AnnotationAssertion( "0") AnnotationAssertion( "C60H90N6O14") AnnotationAssertion( "InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1") AnnotationAssertion( "ZMQMTKVVAMWKNY-YSXLEBCMSA-N") AnnotationAssertion( "1119.38840") AnnotationAssertion( "1118.65150") AnnotationAssertion( "CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:155030-63-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:155030-63-0") AnnotationAssertion( "KEGG:C18390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12613766") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13678839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15796017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16228263") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16228266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21415309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21739370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21910990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22539031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23756961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24793743") AnnotationAssertion( "VSDB:1838") AnnotationAssertion( "Wikipedia:Emodepside") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis[4-(morpholin-4-yl)benzyl]-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosane-2,5,8,11,14,17,20,23-octone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cyclo [D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl-D-2-hydroxypropanoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-2-hydroxypropanoyl-N-methyl-L-leucyl]") AnnotationAssertion(Annotation( "ChEBI") "cyclo {D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl-D-lactoyl-N-methyl-L-leucyl-3-[4-(4-morpholinyl)phenyl]-D-lactoyl-N-methyl-L-leucyl}") AnnotationAssertion(Annotation( "ChemIDplus") "cyclo[(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl-(R)-lactoyl-N-methyl-L-leucyl-(R)-3-(p-morpholinophenyl)lactoyl-N-methyl-L-leucyl]") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "emodepsida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "emodepside") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "emodepsidum") AnnotationAssertion( "CHEBI:78739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "emodepside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cyclooctadepsipeptide) AnnotationAssertion( "A cyclodepsipeptide consisting of eight hydroxy- or amino-acids joined in sequence to give a macrocycle. They form the basis of a relatively new class of anthelmintic agents with a novel mechanism of action.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10726933") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10751395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12107468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13678839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16228266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21737929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24587460") AnnotationAssertion( "Patent:EP1064272") AnnotationAssertion( "Patent:WO9947506") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CODP") AnnotationAssertion(Annotation( "ChEBI") "CODPs") AnnotationAssertion(Annotation( "ChEBI") "cyclooctadepsipeptides") AnnotationAssertion( "CHEBI:78740") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclooctadepsipeptide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cystamine) AnnotationAssertion( "An organic disulfide obtgained by oxidative dimerisation of cysteamine.") AnnotationAssertion( "0") AnnotationAssertion( "C4H12N2S2") AnnotationAssertion( "InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2") AnnotationAssertion( "APQPRKLAWCIJEK-UHFFFAOYSA-N") AnnotationAssertion( "152.28100") AnnotationAssertion( "152.04419") AnnotationAssertion( "NCCSSCCN") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-85-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-85-4") AnnotationAssertion( "MetaCyc:CYSTAMINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23399703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23905628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24753704") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1736027") AnnotationAssertion( "Wikipedia:Cystamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-disulfanediyldiethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2'-Dithiobis(ethylamine)") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Aminoethyl disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Becaptan disulfure") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(beta-aminoethyl)disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Bis(beta-aminoethyl)disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "Cysteinamine disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "Cystinamin") AnnotationAssertion(Annotation( "ChemIDplus") "Decarboxycystine") AnnotationAssertion(Annotation( "ChemIDplus") "Mercamine disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "beta,beta'-Diaminodiethyl disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta,beta'-Diaminodiethyl disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Mercaptoethylamine disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Mercaptoethylamine disulfide") AnnotationAssertion( "CHEBI:78757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cystamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nelfinavir(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of nelfinavir.") AnnotationAssertion( "+1") AnnotationAssertion( "C32H46N3O4S") AnnotationAssertion( "InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1") AnnotationAssertion( "QAGYKUNXZHXKMR-HKWSIXNMSA-O") AnnotationAssertion( "568.79000") AnnotationAssertion( "568.32035") AnnotationAssertion( "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nelfinavir cation") AnnotationAssertion( "CHEBI:78767") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nelfinavir(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dithiocarbamic acids) AnnotationAssertion( "Any organic acid in which both oxygens of a carbamic acid have been replaced by sulfur.") AnnotationAssertion( "0") AnnotationAssertion( "CHNS2R2") AnnotationAssertion( "91.158") AnnotationAssertion( "90.95504") AnnotationAssertion( "SC(=S)N([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dithiocarbamic acid") AnnotationAssertion( "CHEBI:78787") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithiocarbamic acids") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oxathiolane) AnnotationAssertion( "Any five-membered oxacycle that also contains a sulfur atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "oxathiolanes") AnnotationAssertion( "CHEBI:78801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oxathiolane") SubClassOf( ) SubClassOf( ) # Class: (diarylheptanoid) AnnotationAssertion( "A family of plant metabolites with a common 1,7-diphenylheptane structural skeleton, carrying various substituents. They are mainly distributed in the roots, rhizomes and bark of Alpinia, Zingiber, Curcuma and Alnus species.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "diarylheptanoids") AnnotationAssertion(Annotation( "ChEBI") "diphenylheptanoid") AnnotationAssertion(Annotation( "ChEBI") "diphenylheptanoids") AnnotationAssertion( "CHEBI:78802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diarylheptanoid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nematode metabolite) AnnotationAssertion( "An animal metabolite produced by any member of the phylum Nematoda.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nematode metabolites") AnnotationAssertion( "CHEBI:78803") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nematode metabolite") SubClassOf( ) # Class: (Caenorhabditis elegans metabolite) AnnotationAssertion( "A nematode metabolite produced by Caenorhabditis elegans.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C. elegans metabolite") AnnotationAssertion(Annotation( "ChEBI") "C. elegans metabolites") AnnotationAssertion(Annotation( "ChEBI") "Caenorhabditis elegans metabolites") AnnotationAssertion( "CHEBI:78804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Caenorhabditis elegans metabolite") SubClassOf( ) # Class: (olefinic compound) AnnotationAssertion( "Any organic molecular entity that contains at least one C=C bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "olefinic compounds") AnnotationAssertion( "CHEBI:78840") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olefinic compound") SubClassOf( ) # Class: (sodium nitrite) AnnotationAssertion( "An inorganic sodium salt having nitrite as the counterion. Used as a food preservative and antidote to cyanide poisoning.") AnnotationAssertion( "0") AnnotationAssertion( "NNaO2") AnnotationAssertion( "InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1") AnnotationAssertion( "LPXPTNMVRIOKMN-UHFFFAOYSA-M") AnnotationAssertion( "68.99530") AnnotationAssertion( "68.98267") AnnotationAssertion( "[Na+].[O-]N=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7632-00-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:7632-00-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7632-00-0") AnnotationAssertion( "KEGG:D05865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24200576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24266433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24333935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24363302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24535441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24639423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24658348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24834717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24861891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24878382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24898570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24929713") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:906771") AnnotationAssertion( "Wikipedia:Sodium_nitrite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium nitrite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NaNO2") AnnotationAssertion(Annotation( "ChemIDplus") "Natrium nitrit") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrite de sodium") AnnotationAssertion(Annotation( "ChemIDplus") "Nitrito sodico") AnnotationAssertion( "CHEBI:78870") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium nitrite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-terpineol) AnnotationAssertion( "A terpineol that is 1-menthene carrying a hydroxy substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3") AnnotationAssertion( "WRYLYDPHFGVWKC-UHFFFAOYSA-N") AnnotationAssertion( "154.24930") AnnotationAssertion( "154.13577") AnnotationAssertion( "CC(C)C1(O)CCC(C)=CC1") AnnotationAssertion( "CHEBI:132655") AnnotationAssertion( "BPDB:2012") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:562-74-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:562-74-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:562-74-3") AnnotationAssertion( "HMDB:HMDB0035833") AnnotationAssertion( "KEGG:C17073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21760828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22998411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23469686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23649340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24349880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24460330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24731375") AnnotationAssertion(Annotation( "SUBMITTER") "Pubchem:11230") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1906603") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol") AnnotationAssertion(Annotation( "UniProt") "4-terpineol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-p-Menth-1-en-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-Menthene-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-Methyl-4-isopropyl-1-cyclohexen-4-ol") AnnotationAssertion(Annotation( "HMDB") "1-Methyl-4-isopropyl-1-cyclohexen-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-Terpinen-4-ol") AnnotationAssertion(Annotation( "IUPAC") "1-isopropyl-4-methylcyclohex-3-en-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-p-Menthen-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "1-para-Menthen-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Carvomenthenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol") AnnotationAssertion(Annotation( "ChemIDplus") "4-Methyl-1-isopropyl-3-cyclohexen-1-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Terpene-4-ol") AnnotationAssertion(Annotation( "HMDB") "Terpin-4-en-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terpinen-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "Terpinene-4-ol") AnnotationAssertion(Annotation( "ChemIDplus") "Terpinenol-4") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terpineol-4") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-terpinen-4-ol") AnnotationAssertion(Annotation( "HMDB") "p-Menth-1-en-4-ol") AnnotationAssertion( "CHEBI:78884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-terpineol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-tert-butylhydroquinone) AnnotationAssertion( "A member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14O2") AnnotationAssertion( "InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3") AnnotationAssertion( "BGNXCDMCOKJUMV-UHFFFAOYSA-N") AnnotationAssertion( "166.21700") AnnotationAssertion( "166.09938") AnnotationAssertion( "CC(C)(C)c1cc(O)ccc1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1948-33-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1948-33-0") AnnotationAssertion( "HMDB:HMDB0032062") AnnotationAssertion( "LINCS:LSM-36677") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:637923") AnnotationAssertion( "Wikipedia:Tert-Butylhydroquinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-tert-butylbenzene-1,4-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1,1-Dimethylethyl)-1,4-benzenediol") AnnotationAssertion(Annotation( "HMDB") "2-Tertiary-butylhydroquinone") AnnotationAssertion(Annotation( "HMDB") "2-t-Butyl-1,4-benzenediol") AnnotationAssertion(Annotation( "HMDB") "2-t-Butylhydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-tert-Butyl(1,4)hydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-tert-Butyl-1,4-benzenediol") AnnotationAssertion(Annotation( "ChemIDplus") "MTBHQ") AnnotationAssertion(Annotation( "ChemIDplus") "Mono-tert-butylhydroquinone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Mono-tertiarybutylhydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "TBHQ") AnnotationAssertion(Annotation( "ChemIDplus") "t-Butyl hydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "t-Butylhydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "tert-Butyl-1,4-benzenediol") AnnotationAssertion(Annotation( "ChemIDplus") "tert-Butylhydroquinone") AnnotationAssertion(Annotation( "ChemIDplus") "tertiary-Butylhydroquinone") AnnotationAssertion( "CHEBI:78886") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-tert-butylhydroquinone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pipamperone(2+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone.") AnnotationAssertion( "+2") AnnotationAssertion( "C21H32FN3O2") AnnotationAssertion( "InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)/p+2") AnnotationAssertion( "AXKPFOAXAHJUAG-UHFFFAOYSA-P") AnnotationAssertion( "377.49500") AnnotationAssertion( "377.24676") AnnotationAssertion( "NC(=O)C1(CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1)[NH+]1CCCCC1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4'-carbamoyl-1'-[4-(4-fluorophenyl)-4-oxobutyl]-1,4'-bipiperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:78943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pipamperone(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecanoate) AnnotationAssertion( "A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C16H31O2") AnnotationAssertion( "InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1") AnnotationAssertion( "IPCSVZSSVZVIGE-UHFFFAOYSA-M") AnnotationAssertion( "255.41610") AnnotationAssertion( "255.23295") AnnotationAssertion( "CCCCCCCCCCCCCCCC([O-])=O") AnnotationAssertion( "CHEBI:231736") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3589907") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143-20-4") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:344266") AnnotationAssertion( "HMDB:HMDB0000220") AnnotationAssertion( "MetaCyc:PALMITATE") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3589907") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hexadecanoate") AnnotationAssertion(Annotation( "UniProt") "hexadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(16:0)") AnnotationAssertion(Annotation( "HMDB") "1-hexyldecanoate") AnnotationAssertion(Annotation( "ChEBI") "1-pentadecanecarboxylate") AnnotationAssertion(Annotation( "ChEBI") "CH3-[CH2]14-COO(-)") AnnotationAssertion(Annotation( "ChemIDplus") "Hexadecanoic acid, ion(1-)") AnnotationAssertion(Annotation( "ChEBI") "n-hexadecanoate") AnnotationAssertion(Annotation( "ChEBI") "n-hexadecoate") AnnotationAssertion(Annotation( "ChEBI") "palmitate") AnnotationAssertion(Annotation( "ChEBI") "pentadecanecarboxylate") AnnotationAssertion( "CHEBI:7896") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-nicotinium(1+)) AnnotationAssertion( "The conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C10H15N2") AnnotationAssertion( "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1") AnnotationAssertion( "SNICXCGAKADSCV-SNVBAGLBSA-O") AnnotationAssertion( "163.23900") AnnotationAssertion( "163.12297") AnnotationAssertion( "C[NH+]1CCC[C@@H]1c1cccnc1") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:R-NICOTINE") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(R)-nicotine") AnnotationAssertion( "CHEBI:79008") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nicotinium(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha,beta-unsaturated monocarboxylic acid) AnnotationAssertion( "A monocarboxylic acid in which the carbon of the carboxy group is directly attached to a C=C or C#C bond.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,3-unsaturated monocarboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "2,3-unsaturated monocarboxylic acids") AnnotationAssertion(Annotation( "ChEBI") "alpha,beta-unsaturated monocarboxylic acids") AnnotationAssertion( "CHEBI:79020") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha,beta-unsaturated monocarboxylic acid") SubClassOf( ) # Class: (pamidronate) AnnotationAssertion( "0") AnnotationAssertion( "C3H11NO7P2") AnnotationAssertion( "InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)") AnnotationAssertion( "WRUUGTRCQOWXEG-UHFFFAOYSA-N") AnnotationAssertion( "235.06950") AnnotationAssertion( "235.00108") AnnotationAssertion( "C(P(O)(O)=O)(P(O)(=O)O)(CCN)O") AnnotationAssertion( "CHEBI:39715") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:40391-99-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2048") AnnotationAssertion( "KEGG:C07395") AnnotationAssertion( "KEGG:D07281") AnnotationAssertion( "PDBeChem:210") AnnotationAssertion(Annotation( "PDBeChem") "PAMIDRONATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pamidronate") AnnotationAssertion(Annotation( "DrugCentral") "pamidronate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(3-amino-1-hydroxypropane-1,1-diyl)bis(phosphonic acid)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pamidronic acid") AnnotationAssertion(Annotation( "DrugCentral") "pamidronate disodium") AnnotationAssertion(Annotation( "DrugCentral") "pamidronate disodium hydrate") AnnotationAssertion( "CHEBI:7903") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pamidronate") SubClassOf( ) # Class: (umeclidinium) AnnotationAssertion( "A quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively.") AnnotationAssertion( "+1") AnnotationAssertion( "C29H34NO2") AnnotationAssertion( "InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+") AnnotationAssertion( "FVTWTVQXNAJTQP-KRKINAOUSA-N") AnnotationAssertion( "428.58520") AnnotationAssertion( "428.25841") AnnotationAssertion( "OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:869185-19-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:869185-19-3") AnnotationAssertion( "KEGG:D10180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23026438") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23276660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23569370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23949963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24385182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24393134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24429003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24532124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24696868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24756395") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24895108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24947493") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:79041") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "umeclidinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tasimelteon) AnnotationAssertion( "A member of the class of 1-benzofurans that is propionamide in which one of the amide hydrogens is replaced by a [(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl group. A melatonin receptor agonist used for the treatment of non-24-hour sleep-wake disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C15H19NO2") AnnotationAssertion( "InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1") AnnotationAssertion( "PTOIAAWZLUQTIO-GXFFZTMASA-N") AnnotationAssertion( "245.31690") AnnotationAssertion( "245.14158") AnnotationAssertion( "CCC(=O)NC[C@@H]1C[C@H]1c1cccc2OCCc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:609799-22-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:609799-22-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4820") AnnotationAssertion( "KEGG:D09388") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12661062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19054552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19579175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21548834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22680635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22916799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24228714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24534583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24610704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24757362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24759294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24892896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24958945") AnnotationAssertion( "Patent:WO2007137224") AnnotationAssertion( "Patent:WO2007137244") AnnotationAssertion( "Patent:WO2013173707") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15439325") AnnotationAssertion( "Wikipedia:Tasimelteon") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 214778") AnnotationAssertion(Annotation( "ChemIDplus") "BMS-214778") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Hetlioz") AnnotationAssertion(Annotation( "ChemIDplus") "VEC 162") AnnotationAssertion(Annotation( "ChemIDplus") "VEC-162") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tasimelteon") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tasimelteon") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tasimelteonum") AnnotationAssertion( "CHEBI:79042") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tasimelteon") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (melatonin receptor agonist) AnnotationAssertion( "An agonist that binds to and activates melatonin receptors.") AnnotationAssertion( "Wikipedia:Melatonin_receptor_agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "melatonin receptor agonists") AnnotationAssertion( "CHEBI:79046") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "melatonin receptor agonist") SubClassOf( ) # Class: (plasticiser) AnnotationAssertion( "Any compound that is used as an additive to increase the plasticity or fluidity of a substance, particularly but not exclusively to synthetic polymers.") AnnotationAssertion( "Wikipedia:Plasticizer") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "plasticisers") AnnotationAssertion(Annotation( "ChEBI") "plasticizer") AnnotationAssertion(Annotation( "ChEBI") "plasticizers") AnnotationAssertion( "CHEBI:79056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "plasticiser") SubClassOf( ) # Class: (pancuronium) AnnotationAssertion( "A steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant.") AnnotationAssertion( "+2") AnnotationAssertion( "C35H60N2O4") AnnotationAssertion( "InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1") AnnotationAssertion( "GVEAYVLWDAFXET-XGHATYIMSA-N") AnnotationAssertion( "572.86190") AnnotationAssertion( "572.45421") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@]([H])(OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)[N+]1(C)CCCCC1") AnnotationAssertion( "CHEBI:406486") AnnotationAssertion( "DrugBank:DB01337") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2052") AnnotationAssertion( "HMDB:HMDB0015430") AnnotationAssertion( "KEGG:C07551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22486886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24827571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24985148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1696212") AnnotationAssertion( "Wikipedia:Pancuronium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,17beta-diacetoxy-2beta,16beta-bis(1-methylpiperidinium-1-yl)-5alpha-androstane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pancuronium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:7907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pancuronium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium channel opener) AnnotationAssertion( "A potassium channel modulator that opens the potassium channel.") AnnotationAssertion( "Wikipedia:Potassium_channel_opener") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "potassium channel activator") AnnotationAssertion(Annotation( "ChEBI") "potassium channel activators") AnnotationAssertion(Annotation( "ChEBI") "potassium channel agonist") AnnotationAssertion(Annotation( "ChEBI") "potassium channel agonists") AnnotationAssertion(Annotation( "ChEBI") "potassium channel openers") AnnotationAssertion( "CHEBI:79085") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium channel opener") SubClassOf( ) # Class: (EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of mitogen-activated protein kinase (EC 2.7.11.24).") AnnotationAssertion( "CHEBI:75997") AnnotationAssertion( "Wikipedia:MEK_inhibitor") AnnotationAssertion( "Wikipedia:Mitogen-activated_protein_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (MAPKK-activated) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:protein phosphotransferase (MAPKK-activated) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Dp38 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Dp38 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.24 (mitogen-activated protein kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.24 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.24 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ERK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ERK1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERK1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ERK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ERK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JNK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JNK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "JNK3alpha1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JNK3alpha1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LeMPK3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LeMPK3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAP kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAP kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAP-2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAP-2 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MAPK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MAPK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MBP kinase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MBP kinase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MBP kinase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MBP kinase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "MEK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "MEK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PMK-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PMK-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PMK-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PMK-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PMK-3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PMK-3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "SAPK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "SAPK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK26 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK26 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "c-Jun N-terminal kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "c-Jun N-terminal kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "extracellular signal-regulated kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "extracellular signal-regulated kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microtubule-associated protein 2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "microtubule-associated protein 2 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "microtubule-associated protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "microtubule-associated protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated protein kinase (EC 2.7.11.24) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated protein kinase (EC 2.7.11.24) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "mitogen-activated protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "myelin basic protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "myelin basic protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p38-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p38-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p38delta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p38delta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p42 mitogen-activated protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p42 mitogen-activated protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p42(mapk) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p42(mapk) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p44mpk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p44mpk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pp42 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pp42 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pp44(mapk) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pp44(mapk) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "stress-activated protein kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "stress-activated protein kinase inhibitors") AnnotationAssertion( "CHEBI:79091") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor") SubClassOf( ) SubClassOf( ) # Class: (pantoprazole) AnnotationAssertion( "A member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C16H15F2N3O4S") AnnotationAssertion( "InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)") AnnotationAssertion( "IQPSEEYGBUAQFF-UHFFFAOYSA-N") AnnotationAssertion( "383.37093") AnnotationAssertion( "383.07513") AnnotationAssertion( "COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5361474") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:102625-70-7") AnnotationAssertion( "DrugBank:DB00213") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2054") AnnotationAssertion( "HMDB:HMDB0005017") AnnotationAssertion( "KEGG:C11806") AnnotationAssertion( "KEGG:D05353") AnnotationAssertion( "LINCS:LSM-1390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11110229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11240974") AnnotationAssertion( "Patent:EP166287") AnnotationAssertion( "Patent:US4758579") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5361474") AnnotationAssertion( "VSDB:2958") AnnotationAssertion( "Wikipedia:Pantoprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pantoprazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pantoprazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pantoprazolum") AnnotationAssertion( "CHEBI:7915") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantoprazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pantothenic acid) AnnotationAssertion( "A member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO5") AnnotationAssertion( "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)") AnnotationAssertion( "GHOKWGTUZJEAQD-UHFFFAOYSA-N") AnnotationAssertion( "219.23502") AnnotationAssertion( "219.11067") AnnotationAssertion( "CC(C)(CO)C(O)C(=O)NCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1727062") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:599-54-2") AnnotationAssertion( "DrugBank:DB01783") AnnotationAssertion( "HMDB:HMDB0000210") AnnotationAssertion( "KEGG:C00864") AnnotationAssertion( "KEGG:D07413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24727172") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727062") AnnotationAssertion( "Wikipedia:Pantothenic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pantothenic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine") AnnotationAssertion( "CHEBI:7916") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pantothenic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paramethadione) AnnotationAssertion( "0") AnnotationAssertion( "C7H11NO3") AnnotationAssertion( "InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3") AnnotationAssertion( "VQASKUSHBVDKGU-UHFFFAOYSA-N") AnnotationAssertion( "157.169") AnnotationAssertion( "157.07389") AnnotationAssertion( "CCC1(C)OC(=O)N(C)C1=O") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-67-3") AnnotationAssertion( "DrugBank:DB00617") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2059") AnnotationAssertion( "HMDB:HMDB0014755") AnnotationAssertion( "KEGG:C07411") AnnotationAssertion( "KEGG:D00495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1185541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13062072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13096309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13234040") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13234047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13665173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13970793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14374076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14394344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14792482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14948869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15421880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24540247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4193708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4625215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4964568") AnnotationAssertion(Annotation( "Europe PMC") "PMID:584547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6911910") AnnotationAssertion( "Wikipedia:Paramethadione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "paramethadione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "3,5-dimethyl-5-ethyloxazolidine-2,4-dione") AnnotationAssertion(Annotation( "ChEBI") "5-ethyl-3,5-dimethyl-2,4-oxazolidinedione") AnnotationAssertion(Annotation( "ChEBI") "5-ethyl-3,5-dimethyloxazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Paradione") AnnotationAssertion(Annotation( "DrugCentral") "parametadione") AnnotationAssertion( "CHEBI:7921") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paramethadione") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Paramethasone) AnnotationAssertion( "0") AnnotationAssertion( "C22H29FO5") AnnotationAssertion( "InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1") AnnotationAssertion( "MKPDWECBUAZOHP-AFYJWTTESA-N") AnnotationAssertion( "392.462") AnnotationAssertion( "392.19990") AnnotationAssertion( "C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53-33-8") AnnotationAssertion( "HMDB:HMDB0015462") AnnotationAssertion( "KEGG:C07413") AnnotationAssertion( "KEGG:D07464") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paramethasone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:7922") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Paramethasone") SubClassOf( ) # Class: (Pargyline) AnnotationAssertion( "0") AnnotationAssertion( "C11H13N") AnnotationAssertion( "InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3") AnnotationAssertion( "DPWPWRLQFGFJFI-UHFFFAOYSA-N") AnnotationAssertion( "159.228") AnnotationAssertion( "159.10480") AnnotationAssertion( "CN(CC#C)Cc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:555-57-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2065") AnnotationAssertion( "HMDB:HMDB0015563") AnnotationAssertion( "KEGG:C07414") AnnotationAssertion( "KEGG:D08453") AnnotationAssertion( "LINCS:LSM-3878") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pargyline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "N-Methyl-N-benzylpropynylamine") AnnotationAssertion(Annotation( "DrugCentral") "eutonyl") AnnotationAssertion(Annotation( "DrugCentral") "pargylamine") AnnotationAssertion(Annotation( "DrugCentral") "pargylin") AnnotationAssertion(Annotation( "DrugCentral") "pargyline HCl") AnnotationAssertion(Annotation( "DrugCentral") "pargyline hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "supirdyl") AnnotationAssertion( "CHEBI:7930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pargyline") SubClassOf( ) # Class: (paricalcitol) AnnotationAssertion( "0") AnnotationAssertion( "C27H44O3") AnnotationAssertion( "InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1") AnnotationAssertion( "BPKAHTKRCLCHEA-UBFJEZKGSA-N") AnnotationAssertion( "416.63646") AnnotationAssertion( "416.32905") AnnotationAssertion( "[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\\C2=C/C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:131918-61-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:131918-61-1") AnnotationAssertion( "DrugBank:DB00910") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2066") AnnotationAssertion( "KEGG:C08127") AnnotationAssertion( "KEGG:D00930") AnnotationAssertion( "Patent:EP387077") AnnotationAssertion( "Patent:US5587497") AnnotationAssertion( "Wikipedia:Paricalcitol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,3R,7E)-17beta-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paricalcitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "19-Nor-1alpha,25-dihydroxyvitamin D2") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Zemplar") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "paricalcitol") AnnotationAssertion( "CHEBI:7931") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paricalcitol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flame retardant) AnnotationAssertion( "Any compound that is added to manufactured materials to inhibit, suppress, or delay the production of flames and so prevent the spread of fire.") AnnotationAssertion( "Wikipedia:Flame_retardant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "flame retardants") AnnotationAssertion( "CHEBI:79314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flame retardant") SubClassOf( ) # Class: (4-hydroxybenzoate ester) AnnotationAssertion( "A benzoate ester that is an ester of 4-hydroxybenzoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5O3R") AnnotationAssertion( "137.11280") AnnotationAssertion( "137.02387") AnnotationAssertion( "Oc1ccc(cc1)C(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxybenzoate esters") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxybenzoate ester") AnnotationAssertion(Annotation( "ChEBI") "p-hydroxybenzoate esters") AnnotationAssertion( "CHEBI:79323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxybenzoate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paromomycin) AnnotationAssertion( "An amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis.") AnnotationAssertion( "0") AnnotationAssertion( "C23H45N5O14") AnnotationAssertion( "InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1") AnnotationAssertion( "UOZODPSAJZTQNH-LSWIJEOBSA-N") AnnotationAssertion( "615.62850") AnnotationAssertion( "615.29630") AnnotationAssertion( "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O") AnnotationAssertion( "CHEBI:44703") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7542-37-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7542-37-2") AnnotationAssertion( "DrugBank:DB01421") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2067") AnnotationAssertion( "KEGG:C00832") AnnotationAssertion( "KEGG:D07467") AnnotationAssertion( "PDBeChem:PAR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18447603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18947845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8036682") AnnotationAssertion( "Patent:US2895876") AnnotationAssertion( "Patent:US2916485") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:72285") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "PDBeChem") "PAROMOMYCIN") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paromomycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminosidin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Catenulin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Hydroxymycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Monomycin A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Neomycin E") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paromomycin I") AnnotationAssertion(Annotation( "ChemIDplus") "R 400") AnnotationAssertion(Annotation( "ChEBI") "R-400") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zygomycin A1") AnnotationAssertion(Annotation( "ChemIDplus") "aminosidine") AnnotationAssertion(Annotation( "ChemIDplus") "crestomycin") AnnotationAssertion(Annotation( "ChemIDplus") "estomycin") AnnotationAssertion(Annotation( "ChemIDplus") "hydroxymycin") AnnotationAssertion(Annotation( "ChemIDplus") "neomycin E") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "paromomicina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "paromomycin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "paromomycine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "paromomycinum") AnnotationAssertion(Annotation( "ChemIDplus") "paucimycin") AnnotationAssertion(Annotation( "ChemIDplus") "paucimycinum") AnnotationAssertion( "CHEBI:7934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paromomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tafamidis(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C14H6Cl2NO3") AnnotationAssertion( "InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)/p-1") AnnotationAssertion( "TXEIIPDJKFWEEC-UHFFFAOYSA-M") AnnotationAssertion( "307.10900") AnnotationAssertion( "305.97302") AnnotationAssertion( "[O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:79344") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tafamidis(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paroxetine) AnnotationAssertion( "A benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20FNO3") AnnotationAssertion( "InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1") AnnotationAssertion( "AHOUBRCZNHFOSL-YOEHRIQHSA-N") AnnotationAssertion( "329.36540") AnnotationAssertion( "329.14272") AnnotationAssertion( "[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7467879") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61869-08-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61869-08-7") AnnotationAssertion( "DrugBank:DB00715") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2068") AnnotationAssertion( "KEGG:C07415") AnnotationAssertion( "KEGG:D02362") AnnotationAssertion( "LINCS:LSM-2843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11009210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11169163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11271409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11281965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11324355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11360029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11513198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11563413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11565622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11819027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11893234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11910269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12027788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12088162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12369443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12421645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12818234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12820211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12906023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12920419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14516531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14521492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14566196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14566200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14619895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14624192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14673053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14689334") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14978354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15048901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15199661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15241233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15264994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15374134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15376524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15544025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15613191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15845695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15853570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15903129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15963219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15992089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16395417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16397315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16426087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16765127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16822276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16913391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17122538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17162096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17219219") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17286545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17452166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17559097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17612590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17652957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17874333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18273418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18345955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18808757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18983224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19687003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19851065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21404089") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21452176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21739267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21908494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21909633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21922171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21939725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22153922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22198456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22212003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22240860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22263916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22283559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22353759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22377745") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7467879") AnnotationAssertion( "Wikipedia:Paroxetine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Paroxetine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine") AnnotationAssertion(Annotation( "ChemIDplus") "(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "paroxetina") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "paroxetinum") AnnotationAssertion( "CHEBI:7936") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paroxetine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trivalent inorganic anion) AnnotationAssertion( "Any inorganic anion with a valency of three.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trivalent inorganic anions") AnnotationAssertion( "CHEBI:79387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trivalent inorganic anion") SubClassOf( ) # Class: (divalent inorganic anion) AnnotationAssertion( "Any inorganic anion with a valency of two.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "divalent inorganic anions") AnnotationAssertion( "CHEBI:79388") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "divalent inorganic anion") SubClassOf( ) # Class: (monovalent inorganic anion) AnnotationAssertion( "Any inorganic anion with a valency of one.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monovalent inorganic anions") AnnotationAssertion( "CHEBI:79389") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monovalent inorganic anion") SubClassOf( ) # Class: (parthenolide) AnnotationAssertion( "A sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium).") AnnotationAssertion( "0") AnnotationAssertion( "C15H20O3") AnnotationAssertion( "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1") AnnotationAssertion( "KTEXNACQROZXEV-PVLRGYAZSA-N") AnnotationAssertion( "248.31750") AnnotationAssertion( "248.14124") AnnotationAssertion( "[H][C@@]12CC\\C(C)=C\\CC[C@@]3(C)O[C@]3([H])[C@@]1([H])OC(=O)C2=C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3550011") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:20554-84-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:20554-84-1") AnnotationAssertion( "KEGG:C07609") AnnotationAssertion( "KNApSAcK:C00003345") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0103090002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11410248") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11837788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11961112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12417429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12628675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14501955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15501437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15616293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15987517") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16778086") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17051330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17200339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17986299") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19201992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19555300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19949351") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22688575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23065294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23192276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23264600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23688583") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23746953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23792430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23797801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23876538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23898080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23933184") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3550011") AnnotationAssertion( "Wikipedia:Parthenolide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Parthenolide") AnnotationAssertion(Annotation( "UniProt") "parthenolide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Parthenolide") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone") AnnotationAssertion( "CHEBI:7939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "parthenolide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (willow bark extract) AnnotationAssertion( "A mixture resulting from extraction of the bark (also leaves) of any member of the genus Salix. The main active ingredient is salicin.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84082-82-6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16366042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17704985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20570123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20648923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21305449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21982436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23277146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23731658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24146062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24274358") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Beli stem bark extract") AnnotationAssertion(Annotation( "ChemIDplus") "Cortex Salicis") AnnotationAssertion(Annotation( "ChEBI") "STW 33-I") AnnotationAssertion(Annotation( "ChemIDplus") "Salix alba bark") AnnotationAssertion(Annotation( "ChemIDplus") "Salix alba bark extract") AnnotationAssertion(Annotation( "ChemIDplus") "Salix leaf extract") AnnotationAssertion(Annotation( "ChEBI") "extract of willow") AnnotationAssertion(Annotation( "ChEBI") "extract of willow bark") AnnotationAssertion(Annotation( "ChemIDplus") "extract of willow leaf") AnnotationAssertion(Annotation( "ChEBI") "willow extract") AnnotationAssertion(Annotation( "ChemIDplus") "willow leaf extract") AnnotationAssertion( "CHEBI:79395") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "willow bark extract") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pemoline) AnnotationAssertion( "A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity.") AnnotationAssertion( "0") AnnotationAssertion( "C9H8N2O2") AnnotationAssertion( "InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)") AnnotationAssertion( "NRNCYVBFPDDJNE-UHFFFAOYSA-N") AnnotationAssertion( "176.17200") AnnotationAssertion( "176.05858") AnnotationAssertion( "NC1=NC(=O)C(O1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2152-34-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2152-34-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2152-34-3") AnnotationAssertion( "DrugBank:DB01230") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2075") AnnotationAssertion( "KEGG:C07899") AnnotationAssertion( "KEGG:D00744") AnnotationAssertion( "LINCS:LSM-5159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11216184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2210262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2303976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2388127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4021028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:641739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:772696") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:151559") AnnotationAssertion( "Wikipedia:Pemoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-5-phenyl-1,3-oxazol-4(5H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-5-phenyl-4(5H)-oxazolone") AnnotationAssertion(Annotation( "ChemIDplus") "2-imino-4-keto-5-phenyltetrahydrooxazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-imino-5-phenyl-4-oxazolidinone") AnnotationAssertion(Annotation( "ChemIDplus") "5-phenyl-2-imino-4-oxazolidinone") AnnotationAssertion(Annotation( "ChemIDplus") "5-phenyl-2-imino-4-oxooxazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-phenylisohydantion") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Azoxodon") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Betanamin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cylert") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Dantromin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Deltamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Hyton") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Myamin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nitan") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Notair") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pemolina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pemoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pemolinum") AnnotationAssertion(Annotation( "DrugBank") "pheniminooxazolidinone") AnnotationAssertion(Annotation( "DrugBank") "phenylisohydantoin") AnnotationAssertion(Annotation( "DrugBank") "phenylpseudohydantoin") AnnotationAssertion( "CHEBI:7953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pemoline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penbutolol) AnnotationAssertion( "0") AnnotationAssertion( "C18H29NO2") AnnotationAssertion( "InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1") AnnotationAssertion( "KQXKVJAGOJTNJS-HNNXBMFYSA-N") AnnotationAssertion( "291.429") AnnotationAssertion( "291.21983") AnnotationAssertion( "CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38363-40-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2078") AnnotationAssertion( "HMDB:HMDB0015447") AnnotationAssertion( "KEGG:C07416") AnnotationAssertion( "KEGG:D08074") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Penbutolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "betapressin") AnnotationAssertion(Annotation( "DrugCentral") "levopenbutolol") AnnotationAssertion(Annotation( "DrugCentral") "penbutolol sulfate") AnnotationAssertion( "CHEBI:7954") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penbutolol") SubClassOf( ) # Class: (penciclovir) AnnotationAssertion( "A member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15N5O3") AnnotationAssertion( "InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)") AnnotationAssertion( "JNTOCHDNEULJHD-UHFFFAOYSA-N") AnnotationAssertion( "253.25780") AnnotationAssertion( "253.11749") AnnotationAssertion( "Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1") AnnotationAssertion( "CHEBI:44870") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:39809-25-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:39809-25-1") AnnotationAssertion( "DrugBank:DB00299") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2079") AnnotationAssertion( "HMDB:HMDB0014444") AnnotationAssertion( "KEGG:C07417") AnnotationAssertion( "KEGG:D05407") AnnotationAssertion( "LINCS:LSM-5587") AnnotationAssertion( "PDBeChem:PE2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3040998") AnnotationAssertion( "Patent:US5075445") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4501039") AnnotationAssertion( "Wikipedia:Penciclovir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine") AnnotationAssertion(Annotation( "ChEBI") "9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine") AnnotationAssertion(Annotation( "ChEBI") "9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine") AnnotationAssertion(Annotation( "ChEBI") "9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine") AnnotationAssertion(Annotation( "ChEBI") "PCV") AnnotationAssertion(Annotation( "DrugBank") "PE2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "penciclovir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "penciclovir") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "penciclovirum") AnnotationAssertion( "CHEBI:7956") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penciclovir") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Temsirolimus) AnnotationAssertion( "0") AnnotationAssertion( "C56H87NO16") AnnotationAssertion( "InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1") AnnotationAssertion( "CBPNZQVSJQDFBE-FUXHJELOSA-N") AnnotationAssertion( "1030.28710") AnnotationAssertion( "1029.60249") AnnotationAssertion( "CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:162635-04-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4161") AnnotationAssertion( "HMDB:HMDB0015632") AnnotationAssertion( "KEGG:C15182") AnnotationAssertion( "KEGG:D06068") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "CCI 779") AnnotationAssertion(Annotation( "DrugCentral") "CCI-779") AnnotationAssertion(Annotation( "DrugCentral") "temsorolimus") AnnotationAssertion(Annotation( "DrugCentral") "torisel") AnnotationAssertion( "CHEBI:79699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Temsirolimus") SubClassOf( ) # Class: (pentazocine) AnnotationAssertion( "C19H27NO") AnnotationAssertion( "InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1") AnnotationAssertion( "VOKSWYLNZZRQPF-GDIGMMSISA-N") AnnotationAssertion( "C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:359-83-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3424") AnnotationAssertion( "HMDB:HMDB0014790") AnnotationAssertion( "KEGG:C07421") AnnotationAssertion( "KEGG:D00498") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentazocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cis-(+/-)-Pentazocine") AnnotationAssertion(Annotation( "DrugCentral") "dl-Pentazocine") AnnotationAssertion(Annotation( "DrugCentral") "pentazocin") AnnotationAssertion(Annotation( "DrugCentral") "pentazocine HCl") AnnotationAssertion(Annotation( "DrugCentral") "pentazocine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "pentazocine lactate") AnnotationAssertion( "CHEBI:7982") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentazocine") SubClassOf( ) # Class: (pentobarbital) AnnotationAssertion( "A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C11H18N2O3") AnnotationAssertion( "InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)") AnnotationAssertion( "WEXRUCMBJFQVBZ-UHFFFAOYSA-N") AnnotationAssertion( "226.27230") AnnotationAssertion( "226.13174") AnnotationAssertion( "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O") AnnotationAssertion( "CHEBI:102327") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:87067") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-74-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:76-74-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-74-4") AnnotationAssertion( "DrugBank:DB00312") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2095") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:281792") AnnotationAssertion( "HMDB:HMDB0014457") AnnotationAssertion( "KEGG:C07422") AnnotationAssertion( "KEGG:D00499") AnnotationAssertion( "LINCS:LSM-1566") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15324906") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15801854") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16720246") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1977910") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19879734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2215478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23246494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23345614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23526799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23663566") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3599019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7154009") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9016329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9412440") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9599235") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:87067") AnnotationAssertion( "VSDB:3000") AnnotationAssertion( "Wikipedia:Pentobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-(pentan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(1-methylbutyl)barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-(sec-pentyl)barbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Nembutal") AnnotationAssertion(Annotation( "ChemIDplus") "Pentobarbitone") AnnotationAssertion( "CHEBI:7983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentobarbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pentoxifylline) AnnotationAssertion( "0") AnnotationAssertion( "C13H18N4O3") AnnotationAssertion( "InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3") AnnotationAssertion( "BYPFEZZEUUWMEJ-UHFFFAOYSA-N") AnnotationAssertion( "278.308") AnnotationAssertion( "278.13789") AnnotationAssertion( "CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6493-05-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2099") AnnotationAssertion( "HMDB:HMDB0014944") AnnotationAssertion( "KEGG:C07424") AnnotationAssertion( "KEGG:D00501") AnnotationAssertion( "LINCS:LSM-3285") AnnotationAssertion( "PDBeChem:PNX") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pentoxifylline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "azupentat") AnnotationAssertion(Annotation( "DrugCentral") "dimethyloxohexylxanthine") AnnotationAssertion(Annotation( "DrugCentral") "oxpentifylline") AnnotationAssertion(Annotation( "DrugCentral") "pentoxifyllin") AnnotationAssertion( "CHEBI:7986") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pentoxifylline") SubClassOf( ) # Class: (Asiaticoside) AnnotationAssertion( "0") AnnotationAssertion( "C48H78O19") AnnotationAssertion( "InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1") AnnotationAssertion( "WYQVAPGDARQUBT-FGWHUCSPSA-N") AnnotationAssertion( "959.12150") AnnotationAssertion( "958.51373") AnnotationAssertion( "C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16830-15-2") AnnotationAssertion( "KEGG:C15428") AnnotationAssertion( "KEGG:D07576") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Madecassol") AnnotationAssertion( "CHEBI:79928") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Asiaticoside") SubClassOf( ) # Class: (Didecyldimethylammonium chloride) AnnotationAssertion( "0") AnnotationAssertion( "C22H48ClN") AnnotationAssertion( "InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1") AnnotationAssertion( "RUPBZQFQVRMKDG-UHFFFAOYSA-M") AnnotationAssertion( "362.07600") AnnotationAssertion( "361.34753") AnnotationAssertion( "[Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7173-51-5") AnnotationAssertion( "KEGG:C15436") AnnotationAssertion( "KEGG:D07822") AnnotationAssertion( "PPDB:988") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-Decyl-N,N-dimethyl-1-decanaminium chloride") AnnotationAssertion( "CHEBI:79935") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Didecyldimethylammonium chloride") SubClassOf( ) # Class: (tropolone) AnnotationAssertion( "A cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O2") AnnotationAssertion( "InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)") AnnotationAssertion( "MDYOLVRUBBJPFM-UHFFFAOYSA-N") AnnotationAssertion( "122.123") AnnotationAssertion( "122.03678") AnnotationAssertion( "OC1=CC=CC=CC1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:533-75-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:533-75-5") AnnotationAssertion( "KEGG:C15474") AnnotationAssertion( "MetaCyc:CPD-7024") AnnotationAssertion( "PDBeChem:0TR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11561410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1847521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21598903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27002128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27908108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28389830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28661582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29589436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30549082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30677202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31452043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31820778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31907180") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1904978") AnnotationAssertion( "Wikipedia:Tropolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxycyclohepta-2,4,6-trien-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-hydroxy-2,4,6-cycloheptatrien-1-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxycyclohepta-2,4,6-trienone") AnnotationAssertion(Annotation( "ChemIDplus") "2-hydroxytropone") AnnotationAssertion(Annotation( "ChemIDplus") "purpurocatechol") AnnotationAssertion( "CHEBI:79966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tropolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (perindopril) AnnotationAssertion( "An alpha-amino acid ester that is the ethyl ester of N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvaline") AnnotationAssertion( "0") AnnotationAssertion( "C19H32N2O5") AnnotationAssertion( "InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1") AnnotationAssertion( "IPVQLZZIHOAWMC-QXKUPLGCSA-N") AnnotationAssertion( "368.46786") AnnotationAssertion( "368.23112") AnnotationAssertion( "[H][C@@]12CCCC[C@]1([H])N([C@@H](C2)C(O)=O)C(=O)[C@H](C)N[C@@H](CCC)C(=O)OCC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:82834-16-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82834-16-0") AnnotationAssertion( "DrugBank:DB00790") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2108") AnnotationAssertion( "HMDB:HMDB0014928") AnnotationAssertion( "KEGG:C07706") AnnotationAssertion( "KEGG:D03753") AnnotationAssertion( "LINCS:LSM-4080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24291100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24357222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24511479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24515310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24554346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24590580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24602481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24664905") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4300272") AnnotationAssertion( "Wikipedia:Perindopril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl N-{(2S)-1-[(2S,3aS,7aS)-2-carboxyoctahydro-1H-indol-1-yl]-1-oxopropan-2-yl}-L-norvalinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,3aS,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxopentan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "perindopril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "perindoprilum") AnnotationAssertion( "CHEBI:8024") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perindopril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (perphenazine) AnnotationAssertion( "A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26ClN3OS") AnnotationAssertion( "InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2") AnnotationAssertion( "RGCVKNLCSQQDEP-UHFFFAOYSA-N") AnnotationAssertion( "403.96946") AnnotationAssertion( "403.14851") AnnotationAssertion( "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:54730") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-39-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-39-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-39-9") AnnotationAssertion( "DrugBank:DB00850") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2113") AnnotationAssertion( "HMDB:HMDB0014988") AnnotationAssertion( "KEGG:C07427") AnnotationAssertion( "KEGG:D00503") AnnotationAssertion( "LINCS:LSM-2224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14401911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15674907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26660173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27150024") AnnotationAssertion( "Patent:US2766235") AnnotationAssertion( "Patent:US2860138") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:54730") AnnotationAssertion( "Wikipedia:Perphenazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Perphenazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorpiprazine") AnnotationAssertion(Annotation( "ChemIDplus") "Perfenazine") AnnotationAssertion(Annotation( "ChemIDplus") "Perphenazin") AnnotationAssertion(Annotation( "ChemIDplus") "Trilafon") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-(4-(beta-hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "perfenazina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "perphenazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "perphenazinum") AnnotationAssertion( "CHEBI:8028") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "perphenazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aliphatic nitrile) AnnotationAssertion( "Any nitrile derived from an aliphatic compound.") AnnotationAssertion( "0") AnnotationAssertion( "CNR") AnnotationAssertion( "26.017") AnnotationAssertion( "26.00307") AnnotationAssertion( "[*]C#N") AnnotationAssertion( "KEGG:C16072") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aliphatic nitrile") AnnotationAssertion( "CHEBI:80291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aliphatic nitrile") SubClassOf( ) # Class: (Phenacemide) AnnotationAssertion( "0") AnnotationAssertion( "C9H10N2O2") AnnotationAssertion( "InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)") AnnotationAssertion( "XPFRXWCVYUEORT-UHFFFAOYSA-N") AnnotationAssertion( "178.188") AnnotationAssertion( "178.07423") AnnotationAssertion( "NC(=O)NC(=O)Cc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:63-98-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2114") AnnotationAssertion( "HMDB:HMDB0015253") AnnotationAssertion( "KEGG:C07428") AnnotationAssertion( "KEGG:D00504") AnnotationAssertion( "LINCS:LSM-19006") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenacemide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cetylureum") AnnotationAssertion(Annotation( "DrugCentral") "fenacemid") AnnotationAssertion(Annotation( "DrugCentral") "neophedan") AnnotationAssertion(Annotation( "DrugCentral") "phacetur") AnnotationAssertion(Annotation( "DrugCentral") "phenacalum") AnnotationAssertion(Annotation( "DrugCentral") "phenacetur") AnnotationAssertion(Annotation( "DrugCentral") "phenacetylcarbamide") AnnotationAssertion(Annotation( "DrugCentral") "phenacetylurea") AnnotationAssertion(Annotation( "DrugCentral") "phenicarb") AnnotationAssertion(Annotation( "DrugCentral") "phenuron") AnnotationAssertion(Annotation( "DrugCentral") "phenurone") AnnotationAssertion(Annotation( "DrugCentral") "phetylureum") AnnotationAssertion( "CHEBI:8049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phenacemide") SubClassOf( ) # Class: (phenacetin) AnnotationAssertion( "A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C10H13NO2") AnnotationAssertion( "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)") AnnotationAssertion( "CPJSUEIXXCENMM-UHFFFAOYSA-N") AnnotationAssertion( "179.216") AnnotationAssertion( "179.09463") AnnotationAssertion( "C=1C=C(OCC)C=CC1NC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:62-44-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62-44-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:62-44-2") AnnotationAssertion( "DrugBank:DB03783") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2115") AnnotationAssertion( "KEGG:C07591") AnnotationAssertion( "KEGG:D00569") AnnotationAssertion( "LINCS:LSM-2851") AnnotationAssertion( "PDBeChem:N4E") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24201458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24447449") AnnotationAssertion( "Patent:US2887513") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1869238") AnnotationAssertion( "Wikipedia:Phenacetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-ethoxyphenyl)acetamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenacetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Acetamido-4-ethoxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "4-Ethoxyacetanilide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetophenetidin") AnnotationAssertion(Annotation( "DrugBank") "Acetophenetidine") AnnotationAssertion(Annotation( "DrugBank") "Acetophenetin") AnnotationAssertion(Annotation( "DrugBank") "Acetphenetidin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Achrocidin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Codempiral") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Commotional") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Contradol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Contradouleur") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Fenacetina") AnnotationAssertion(Annotation( "UniProt") "N-(4-ethoxyphenyl)acetamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phenacetine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Phenacetinum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "phenacetin") AnnotationAssertion( "CHEBI:8050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenacetin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenazocine) AnnotationAssertion( "0") AnnotationAssertion( "C22H27NO") AnnotationAssertion( "InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1") AnnotationAssertion( "ZQHYKVKNPWDQSL-KNXBSLHKSA-N") AnnotationAssertion( "321.457") AnnotationAssertion( "321.20926") AnnotationAssertion( "C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:127-35-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2119") AnnotationAssertion( "KEGG:C11790") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenazocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "fenazocine") AnnotationAssertion(Annotation( "DrugCentral") "phenazocine hydrobromide") AnnotationAssertion(Annotation( "DrugCentral") "phenethylazocine") AnnotationAssertion(Annotation( "DrugCentral") "phenobenzorphan") AnnotationAssertion( "CHEBI:8056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenazocine") SubClassOf( ) # Class: (Phendimetrazine) AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO") AnnotationAssertion( "InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1") AnnotationAssertion( "MFOCDFTXLCYLKU-CMPLNLGQSA-N") AnnotationAssertion( "191.270") AnnotationAssertion( "191.13101") AnnotationAssertion( "C[C@H]1[C@@H](OCCN1C)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:634-03-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2122") AnnotationAssertion( "KEGG:C07904") AnnotationAssertion( "KEGG:D08347") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phendimetrazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+)-Phendimetrazine") AnnotationAssertion(Annotation( "DrugCentral") "antapentan") AnnotationAssertion(Annotation( "DrugCentral") "mephenmetrazine") AnnotationAssertion(Annotation( "DrugCentral") "phendimetrazine HCl") AnnotationAssertion(Annotation( "DrugCentral") "phendimetrazine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "phendimetrazine tartrate") AnnotationAssertion(Annotation( "DrugCentral") "sedafamen") AnnotationAssertion( "CHEBI:8059") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phendimetrazine") SubClassOf( ) # Class: (Phenelzine) AnnotationAssertion( "0") AnnotationAssertion( "C8H12N2") AnnotationAssertion( "InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2") AnnotationAssertion( "RMUCZJUITONUFY-UHFFFAOYSA-N") AnnotationAssertion( "136.195") AnnotationAssertion( "136.10005") AnnotationAssertion( "NNCCc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-71-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2123") AnnotationAssertion( "HMDB:HMDB0014918") AnnotationAssertion( "KEGG:C07430") AnnotationAssertion( "KEGG:D08349") AnnotationAssertion( "LINCS:LSM-5928") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenelzine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "1-hydrazino-2-phenylethane") AnnotationAssertion(Annotation( "DrugCentral") "2-phenylethylhydrazine") AnnotationAssertion(Annotation( "DrugCentral") "phenalzine") AnnotationAssertion(Annotation( "DrugCentral") "phenelzine sulfate") AnnotationAssertion(Annotation( "DrugCentral") "phenethylhydrazine") AnnotationAssertion( "CHEBI:8060") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phenelzine") SubClassOf( ) # Class: (irinotecan) AnnotationAssertion( "A member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active.") AnnotationAssertion( "0") AnnotationAssertion( "C33H38N4O6") AnnotationAssertion( "InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1") AnnotationAssertion( "UWKQSNNFCGGAFS-XIFFEERXSA-N") AnnotationAssertion( "586.679") AnnotationAssertion( "586.27913") AnnotationAssertion( "C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97682-44-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:97682-44-5") AnnotationAssertion( "DrugBank:DB00762") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1482") AnnotationAssertion( "HMDB:HMDB0014900") AnnotationAssertion( "KEGG:C16641") AnnotationAssertion( "KEGG:D08086") AnnotationAssertion( "LINCS:LSM-2167") AnnotationAssertion( "PDBeChem:CP0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26081596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26352218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26381420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26487578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26503200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26526067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26541586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26574999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26580826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26739304") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4839096") AnnotationAssertion( "Wikipedia:Irinotecan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Irinotecan") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 7607") AnnotationAssertion(Annotation( "ChemIDplus") "Irinophore C") AnnotationAssertion(Annotation( "ChemIDplus") "Irinotecan lactone") AnnotationAssertion(Annotation( "ChemIDplus") "Irinotecan mylan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "irinotecan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "irinotecanum") AnnotationAssertion( "CHEBI:80630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "irinotecan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenformin) AnnotationAssertion( "A member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis.") AnnotationAssertion( "0") AnnotationAssertion( "C10H15N5") AnnotationAssertion( "InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)") AnnotationAssertion( "ICFJFFQQTFMIBG-UHFFFAOYSA-N") AnnotationAssertion( "205.265") AnnotationAssertion( "205.13275") AnnotationAssertion( "NC(=N)NC(=N)NCCC1=CC=CC=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114-86-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114-86-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:114-86-3") AnnotationAssertion( "DrugBank:DB00914") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2126") AnnotationAssertion( "HMDB:HMDB0015050") AnnotationAssertion( "KEGG:C07673") AnnotationAssertion( "KEGG:D08351") AnnotationAssertion( "LINCS:LSM-2233") AnnotationAssertion( "PDBeChem:8CV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16567854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18239244") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20188727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21084729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22036620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22361631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23322141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23475884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23548904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23612073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28766937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7390164") AnnotationAssertion( "Patent:US2961377") AnnotationAssertion( "Patent:US3057780") AnnotationAssertion( "Patent:WO2010114805") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1977317") AnnotationAssertion( "Wikipedia:Phenformin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-phenylethyl)imidodicarbonimidic diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DBI") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenformina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenformin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenformine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenforminum") AnnotationAssertion( "CHEBI:8064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenformin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Phenindamine) AnnotationAssertion( "0") AnnotationAssertion( "C19H19N") AnnotationAssertion( "InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3") AnnotationAssertion( "ISFHAYSTHMVOJR-UHFFFAOYSA-N") AnnotationAssertion( "261.362") AnnotationAssertion( "261.15175") AnnotationAssertion( "CN1CCC2=C(C1)C(c1ccccc21)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:82-88-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2129") AnnotationAssertion( "HMDB:HMDB0015556") AnnotationAssertion( "KEGG:C07790") AnnotationAssertion( "KEGG:D08353") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenindamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thephorin") AnnotationAssertion( "CHEBI:8065") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phenindamine") SubClassOf( ) # Class: (phenindione) AnnotationAssertion( "0") AnnotationAssertion( "C15H10O2") AnnotationAssertion( "InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H") AnnotationAssertion( "NFBAXHOPROOJAW-UHFFFAOYSA-N") AnnotationAssertion( "222.23870") AnnotationAssertion( "222.06808") AnnotationAssertion( "O=C1C(C(=O)c2ccccc12)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1911699") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-12-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-12-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:83-12-5") AnnotationAssertion( "DrugBank:DB00498") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2130") AnnotationAssertion( "KEGG:C07584") AnnotationAssertion( "KEGG:D08354") AnnotationAssertion( "LINCS:LSM-5784") AnnotationAssertion( "Wikipedia:Phenindione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-phenyl-1H-indene-1,3(2H)-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenindione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Phenyl-1,3-indandione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-phenyl-1,3(2H)-Indenedione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-phenyl-1,3-diketohydrindene") AnnotationAssertion(Annotation( "ChemIDplus") "PID") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenindiona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "phenindione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenindione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenindionum") AnnotationAssertion( "CHEBI:8066") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenindione") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenmetrazine) AnnotationAssertion( "A member of the class of morpholines that is morpholine substituted with a phenyl group at position 2 and a methyl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C11H15NO") AnnotationAssertion( "InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3") AnnotationAssertion( "OOBHFESNSZDWIU-UHFFFAOYSA-N") AnnotationAssertion( "177.24290") AnnotationAssertion( "177.11536") AnnotationAssertion( "CC1NCCOC1c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:134-49-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:134-49-6") AnnotationAssertion( "DrugBank:DB00830") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2133") AnnotationAssertion( "HMDB:HMDB0014968") AnnotationAssertion( "KEGG:C07432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14196928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23211394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4125018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5356063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:140490") AnnotationAssertion( "Wikipedia:Phenmetrazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-methyl-2-phenylmorpholine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "2-Phenyl-3-Methylmorpholine") AnnotationAssertion( "CHEBI:8067") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenmetrazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenobarbital) AnnotationAssertion( "A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C12H12N2O3") AnnotationAssertion( "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)") AnnotationAssertion( "DDBREPKUVSBGFI-UHFFFAOYSA-N") AnnotationAssertion( "232.23530") AnnotationAssertion( "232.08479") AnnotationAssertion( "CCC1(C(=O)NC(=O)NC1=O)c1ccccc1") AnnotationAssertion( "CHEBI:102217") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:233363") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-06-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-06-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-06-6") AnnotationAssertion( "DrugBank:DB01174") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2134") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:336231") AnnotationAssertion( "HMDB:HMDB0015305") AnnotationAssertion( "KEGG:C07434") AnnotationAssertion( "KEGG:D00506") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10866370") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11311072") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12361404") AnnotationAssertion(Annotation( "ChEMBL") "PMID:12873507") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1495012") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15324906") AnnotationAssertion(Annotation( "ChEMBL") "PMID:15857133") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16139502") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16190747") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16789751") AnnotationAssertion(Annotation( "ChEMBL") "PMID:16793262") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1681105") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17300161") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17481896") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17827020") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17870541") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1875341") AnnotationAssertion(Annotation( "ChEMBL") "PMID:1992141") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2061925") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2170646") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2296016") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2308141") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2308142") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2579237") AnnotationAssertion(Annotation( "ChEMBL") "PMID:2724304") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3016269") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3336019") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3572984") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3599019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3654008") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3735320") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3783589") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3783590") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3820228") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3950916") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3950919") AnnotationAssertion(Annotation( "ChEMBL") "PMID:4032429") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6716399") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6737420") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7205879") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7381857") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7562939") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7799408") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8035421") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8230125") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8246220") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8627613") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8691481") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9016327") AnnotationAssertion(Annotation( "ChEMBL") "PMID:9544213") AnnotationAssertion( "Patent:US1025872") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:233363") AnnotationAssertion( "Wikipedia:Phenobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione") AnnotationAssertion(Annotation( "ChemIDplus") "5-Ethyl-5-phenylbarbituric acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-Phenyl-5-ethylbarbituric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "ChEMBL") "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Luminal") AnnotationAssertion(Annotation( "ChEMBL") "PHENYLETHYLMALONYLUREA") AnnotationAssertion(Annotation( "DrugBank") "Phenobarbitol") AnnotationAssertion(Annotation( "ChemIDplus") "Phenobarbitone") AnnotationAssertion(Annotation( "DrugBank") "Phenobarbituric Acid") AnnotationAssertion(Annotation( "ChEBI") "Phenylaethylbarbitursaeure") AnnotationAssertion(Annotation( "DrugBank") "Phenylethylbarbiturate") AnnotationAssertion(Annotation( "DrugBank") "Phenylethylbarbituric Acid") AnnotationAssertion(Annotation( "ChEBI") "Phenylethylbarbitursaeure") AnnotationAssertion(Annotation( "HMDB") "Phenylethylmalonylurea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenobarbital") AnnotationAssertion( "CHEBI:8069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenobarbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Bisabolol oxide B) AnnotationAssertion( "0") AnnotationAssertion( "C15H26O2") AnnotationAssertion( "InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3") AnnotationAssertion( "RKBAYVATPNYHLW-UHFFFAOYSA-N") AnnotationAssertion( "238.36570") AnnotationAssertion( "238.19328") AnnotationAssertion( "CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55399-12-7") AnnotationAssertion( "HMDB:HMDB0038197") AnnotationAssertion( "KEGG:C16774") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:80720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Bisabolol oxide B") SubClassOf( ) # Class: (distigmine) AnnotationAssertion( "A carbamate ester resulting from the formal condensation of both carboxy groups of hexane-1,6-diylbis(methylcarbamic acid) with the hydroxy group of 3-hydroxy-1-methylpyridinium.") AnnotationAssertion( "+2") AnnotationAssertion( "C22H32N4O4") AnnotationAssertion( "InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2") AnnotationAssertion( "AHZBEVXBKNYXPU-UHFFFAOYSA-N") AnnotationAssertion( "416.521") AnnotationAssertion( "416.24126") AnnotationAssertion( "C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17299-00-2") AnnotationAssertion( "DrugBank:DB13694") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:927") AnnotationAssertion( "KEGG:C16823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19918519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20410601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24605581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26023044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27798943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28511871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28566624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28674252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28966245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31257280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31614352") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3'-{hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridinium)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,3'-(1,6-hexanediylbis((methylimino)carbonyloxy))bis(1-methyl-pyridinium)") AnnotationAssertion(Annotation( "IUPAC") "3,3'-{hexane-1,6-diylbis[(methylcarbamoyl)oxy]}bis(1-methylpyridin-1-ium)") AnnotationAssertion(Annotation( "ChemIDplus") "distigmine cation") AnnotationAssertion(Annotation( "ChemIDplus") "distigmine ion") AnnotationAssertion(Annotation( "DrugCentral") "hexamarium") AnnotationAssertion( "CHEBI:80756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "distigmine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Phenoxybenzamine) AnnotationAssertion( "0") AnnotationAssertion( "C18H22ClNO") AnnotationAssertion( "InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3") AnnotationAssertion( "QZVCTJOXCFMACW-UHFFFAOYSA-N") AnnotationAssertion( "303.827") AnnotationAssertion( "303.13899") AnnotationAssertion( "CC(COc1ccccc1)N(CCCl)Cc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-96-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2136") AnnotationAssertion( "HMDB:HMDB0015061") AnnotationAssertion( "KEGG:C07435") AnnotationAssertion( "KEGG:D08358") AnnotationAssertion( "LINCS:LSM-1729") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenoxybenzamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "dibenylin") AnnotationAssertion(Annotation( "DrugCentral") "dibenyline") AnnotationAssertion(Annotation( "DrugCentral") "dibenzyline") AnnotationAssertion(Annotation( "DrugCentral") "phenoxybenzamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "phenoxybenzamine hydrochloride") AnnotationAssertion( "CHEBI:8077") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phenoxybenzamine") SubClassOf( ) # Class: (Phensuximide) AnnotationAssertion( "0") AnnotationAssertion( "C11H11NO2") AnnotationAssertion( "InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3") AnnotationAssertion( "WLWFNJKHKGIJNW-UHFFFAOYSA-N") AnnotationAssertion( "189.211") AnnotationAssertion( "189.07898") AnnotationAssertion( "CN1C(=O)CC(C1=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86-34-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2139") AnnotationAssertion( "HMDB:HMDB0014970") AnnotationAssertion( "KEGG:C07437") AnnotationAssertion( "KEGG:D00508") AnnotationAssertion( "LINCS:LSM-1359") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phensuximide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "RS-Phensuximide") AnnotationAssertion(Annotation( "DrugCentral") "fensuccimide") AnnotationAssertion(Annotation( "DrugCentral") "phensuccimide") AnnotationAssertion(Annotation( "DrugCentral") "phensuximid") AnnotationAssertion(Annotation( "DrugCentral") "racemic phensuximide") AnnotationAssertion(Annotation( "DrugCentral") "succitimal") AnnotationAssertion( "CHEBI:8079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phensuximide") SubClassOf( ) # Class: (phentermine) AnnotationAssertion( "0") AnnotationAssertion( "C10H15N") AnnotationAssertion( "InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3") AnnotationAssertion( "DHHVAGZRUROJKS-UHFFFAOYSA-N") AnnotationAssertion( "149.23284") AnnotationAssertion( "149.12045") AnnotationAssertion( "CC(C)(N)Cc1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:0970319") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122-09-8") AnnotationAssertion( "DrugBank:DB00191") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2140") AnnotationAssertion( "KEGG:C07438") AnnotationAssertion( "KEGG:D05458") AnnotationAssertion( "LINCS:LSM-4174") AnnotationAssertion( "Patent:US2408345") AnnotationAssertion( "Patent:US2590079") AnnotationAssertion( "Wikipedia:Phentermine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-methyl-1-phenylpropan-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "alpha,alpha-Dimethylphenethylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fentermina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phentermine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenterminum") AnnotationAssertion( "CHEBI:8080") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phentermine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phentolamine) AnnotationAssertion( "A substituted aniline that is 3-aminophenol in which the hydrogens of the amino group are replaced by 4-methylphenyl and 4,5-dihydro-1H-imidazol-2-ylmethyl groups respectively. An alpha-adrenergic antagonist, it is used for the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3O") AnnotationAssertion( "InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)") AnnotationAssertion( "MRBDMNSDAVCSSF-UHFFFAOYSA-N") AnnotationAssertion( "281.35230") AnnotationAssertion( "281.15281") AnnotationAssertion( "Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-60-2") AnnotationAssertion( "DrugBank:DB00692") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2142") AnnotationAssertion( "HMDB:HMDB0014830") AnnotationAssertion( "KEGG:D00509") AnnotationAssertion( "KEGG:D08362") AnnotationAssertion( "LINCS:LSM-4022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23438114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23522530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23658874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23666670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23887290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23926134") AnnotationAssertion( "Patent:US2503059") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:272944") AnnotationAssertion( "Wikipedia:Phentolamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N-(m-hydroxyphenyl)-p-toluidinomethyl)imidazoline") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phentolamine mesylate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Regitina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Regitine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rogitine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fentolamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phentolamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phentolamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phentolaminum") AnnotationAssertion( "CHEBI:8081") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phentolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phenylephrine) AnnotationAssertion( "A member of the class of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol carrying an additional hydroxy substituent at position 3 on the phenyl ring.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO2") AnnotationAssertion( "InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1") AnnotationAssertion( "SONNWYBIRXJNDC-VIFPVBQESA-N") AnnotationAssertion( "167.20500") AnnotationAssertion( "167.09463") AnnotationAssertion( "CNC[C@H](O)c1cccc(O)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-42-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-42-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-42-7") AnnotationAssertion( "DrugBank:DB00388") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2146") AnnotationAssertion( "HMDB:HMDB0002182") AnnotationAssertion( "KEGG:C07441") AnnotationAssertion( "KEGG:D08365") AnnotationAssertion( "LINCS:LSM-15380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10100801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11064374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11528305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12172708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15492464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15522277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15686119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19372348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19427353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24588024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25719378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25902390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26143019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26428281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26513673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26597497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26709790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26873547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26928367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26991619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26992790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27020488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27117950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27164015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27249899") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27288620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7516005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7879981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8763311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8853328") AnnotationAssertion( "Patent:US1932347") AnnotationAssertion( "Patent:US1954389") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3198815") AnnotationAssertion( "Wikipedia:Phenylephrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phenylephrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(-)-m-hydroxy-alpha-(methylaminomethyl)benzyl alcohol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-") AnnotationAssertion(Annotation( "ChemIDplus") "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-") AnnotationAssertion(Annotation( "ChemIDplus") "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-") AnnotationAssertion(Annotation( "ChemIDplus") "R(-)-Phenylephrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenilefrina") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "l-(3-Hydroxyphenyl)-N-methylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenylephrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenylephrinum") AnnotationAssertion( "CHEBI:8093") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylephrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cilazaprilat) AnnotationAssertion( "0") AnnotationAssertion( "C20H27N3O5") AnnotationAssertion( "InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1") AnnotationAssertion( "UVAUYSRYXACKSC-ULQDDVLXSA-N") AnnotationAssertion( "389.44550") AnnotationAssertion( "389.19507") AnnotationAssertion( "OC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@H](N2C1=O)C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90139-06-3") AnnotationAssertion( "KEGG:C17309") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(1S,9S)-9-((S)-1-Carboxy-3-phenylpropylamino)-10-oxo-4,6,7,8,9,10-hexahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid") AnnotationAssertion( "CHEBI:81005") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cilazaprilat") SubClassOf( ) # Class: (phenylpropanolamine) AnnotationAssertion( "An amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations.") AnnotationAssertion( "0") AnnotationAssertion( "C9H13NO") AnnotationAssertion( "InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1") AnnotationAssertion( "DLNKOYKMWOXYQA-APPZFPTMSA-N") AnnotationAssertion( "151.206") AnnotationAssertion( "151.09971") AnnotationAssertion( "C1=CC=CC(=C1)[C@H]([C@H](N)C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:14838-15-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:14838-15-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2149") AnnotationAssertion( "KEGG:D08368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3196918") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R)-2-amino-1-phenylpropan-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "PPA") AnnotationAssertion(Annotation( "DrugBank") "beta-hydroxyamphetamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fenilpropanolamina") AnnotationAssertion(Annotation( "ChemIDplus") "norephedrine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenylpropanolamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenylpropanolamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phenylpropanolaminum") AnnotationAssertion( "CHEBI:8104") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenylpropanolamine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ferrous lactate) AnnotationAssertion( "0") AnnotationAssertion( "C6H10FeO6") AnnotationAssertion( "InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2") AnnotationAssertion( "DKKCQDROTDCQOR-UHFFFAOYSA-L") AnnotationAssertion( "233.98500") AnnotationAssertion( "233.98267") AnnotationAssertion( "CC(O)C(=O)O[Fe]OC(=O)C(C)O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5905-52-2") AnnotationAssertion( "KEGG:C17382") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:81048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ferrous lactate") SubClassOf( ) # Class: (phenytoin) AnnotationAssertion( "A imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C15H12N2O2") AnnotationAssertion( "InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)") AnnotationAssertion( "CXOFVDLJLONNDW-UHFFFAOYSA-N") AnnotationAssertion( "252.26800") AnnotationAssertion( "252.08988") AnnotationAssertion( "O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1") AnnotationAssertion( "CHEBI:100921") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:384532") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-41-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-41-0") AnnotationAssertion( "DrugBank:DB00252") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2152") AnnotationAssertion( "HMDB:HMDB0014397") AnnotationAssertion( "KEGG:C07443") AnnotationAssertion( "KEGG:D00512") AnnotationAssertion( "LINCS:LSM-5663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10698828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12952753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15246836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15744730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16303054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7105825") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9186244") AnnotationAssertion( "Patent:WO2012174723") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:384532") AnnotationAssertion( "Wikipedia:Phenytoin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5,5-diphenylimidazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEMBL") "5,5-Diphenyl-imidazolidine-2,4-dione") AnnotationAssertion(Annotation( "ChEMBL") "5,5-diphenylimidazolidine-2,4-dione") AnnotationAssertion(Annotation( "ChEMBL") "5,5-diphenyltetrahydro-1H-2,4-imidazoledione") AnnotationAssertion(Annotation( "ChEMBL") "DILANTIN") AnnotationAssertion(Annotation( "ChEMBL") "PHENTYTOIN") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenitoina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenytoin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenytoine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "phenytoinum") AnnotationAssertion( "CHEBI:8107") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phenytoin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (chrysanthemol) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O") AnnotationAssertion( "InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3") AnnotationAssertion( "HIPIENNKVJCMAP-UHFFFAOYSA-N") AnnotationAssertion( "154.253") AnnotationAssertion( "154.13577") AnnotationAssertion( "C1(C(C1C=C(C)C)CO)(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5617-92-5") AnnotationAssertion( "KEGG:C17611") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:81217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "chrysanthemol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (Epomediol) AnnotationAssertion( "0") AnnotationAssertion( "C10H18O3") AnnotationAssertion( "InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3") AnnotationAssertion( "JSNQSLSBBZFGBM-UHFFFAOYSA-N") AnnotationAssertion( "186.24810") AnnotationAssertion( "186.12559") AnnotationAssertion( "CC1(C)OC2(C)C(O)CC1CC2O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56084-15-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1033") AnnotationAssertion( "HMDB:HMDB0041376") AnnotationAssertion( "KEGG:C17620") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,6-Dihydroxycineol") AnnotationAssertion(Annotation( "DrugCentral") "clesidren") AnnotationAssertion( "CHEBI:81225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Epomediol") SubClassOf( ) # Class: (Acetoxolone) AnnotationAssertion( "0") AnnotationAssertion( "C32H48O5") AnnotationAssertion( "InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1") AnnotationAssertion( "FTQDJVZNPJRVPG-XWEVEMRCSA-N") AnnotationAssertion( "512.72050") AnnotationAssertion( "512.35017") AnnotationAssertion( "CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6277-14-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:62") AnnotationAssertion( "KEGG:C17734") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Acetylglycyrrhetinic acid") AnnotationAssertion(Annotation( "DrugCentral") "acetylglycyrrhetic acid") AnnotationAssertion(Annotation( "DrugCentral") "glycyrrhetic acid acetate") AnnotationAssertion(Annotation( "DrugCentral") "glycyrrhetinic acid acetate") AnnotationAssertion(Annotation( "DrugCentral") "glycyrrhetinyl acetate") AnnotationAssertion( "CHEBI:81306") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Acetoxolone") SubClassOf( ) # Class: (Methylenedioxycinnamic acid) AnnotationAssertion( "0") AnnotationAssertion( "C10H8O4") AnnotationAssertion( "InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+") AnnotationAssertion( "QFQYZMGOKIROEC-DUXPYHPUSA-N") AnnotationAssertion( "192.16810") AnnotationAssertion( "192.04226") AnnotationAssertion( "OC(=O)\\C=C\\c1ccc2OCOc2c1") AnnotationAssertion( "KEGG:C18077") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "MDCA") AnnotationAssertion( "CHEBI:81482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methylenedioxycinnamic acid") SubClassOf( ) # Class: (Luteinizing hormone) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-67-9") AnnotationAssertion( "KEGG:C18183") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ICSH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Interstitial cell stimulating hormone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LH") AnnotationAssertion( "CHEBI:81568") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Luteinizing hormone") SubClassOf( ) # Class: (Follicle stimulating hormone) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-68-0") AnnotationAssertion( "KEGG:C18184") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "FSH") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Follitropin") AnnotationAssertion( "CHEBI:81569") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Follicle stimulating hormone") SubClassOf( ) # Class: (Chorionic gonadotropin) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-61-3") AnnotationAssertion( "KEGG:C18185") AnnotationAssertion( "KEGG:D03334") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:81570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Chorionic gonadotropin") SubClassOf( ) # Class: (2-hydroxy-5-methylquinone) AnnotationAssertion( "A member of the class of monohydroxy-1,4-benzoquinones that is 2-hydroxy-1,4-benzoquinone carrying an additional methyl substituent at position 5.") AnnotationAssertion( "0") AnnotationAssertion( "C7H6O3") AnnotationAssertion( "InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3") AnnotationAssertion( "BMBZVGUSOUAIMK-UHFFFAOYSA-N") AnnotationAssertion( "138.121") AnnotationAssertion( "138.03169") AnnotationAssertion( "C=1C(C(=CC(C1C)=O)O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:615-91-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:615-91-8") AnnotationAssertion( "KEGG:C18316") AnnotationAssertion( "MetaCyc:CPD-9135") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1861302") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Hydroxy-5-methyl-1,4-benzoquinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-5-methyl-p-benzoquinone") AnnotationAssertion( "CHEBI:81667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-hydroxy-5-methylquinone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Calcium iodide) AnnotationAssertion( "0") AnnotationAssertion( "CaI2") AnnotationAssertion( "InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2") AnnotationAssertion( "UNMYWSMUMWPJLR-UHFFFAOYSA-L") AnnotationAssertion( "293.88700") AnnotationAssertion( "293.77153") AnnotationAssertion( "[Ca++].[I-].[I-]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10102-68-8") AnnotationAssertion( "KEGG:C18381") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:81718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Calcium iodide") SubClassOf( ) # Class: (potassium hydrogencarbonate) AnnotationAssertion( "A potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab.") AnnotationAssertion( "0") AnnotationAssertion( "CHKO3") AnnotationAssertion( "InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1") AnnotationAssertion( "TYJJADVDDVDEDZ-UHFFFAOYSA-M") AnnotationAssertion( "100.11510") AnnotationAssertion( "99.95628") AnnotationAssertion( "[K+].OC([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:298-14-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:298-14-6") AnnotationAssertion( "KEGG:C18606") AnnotationAssertion( "KEGG:D02077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12122134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2067205") AnnotationAssertion( "PPDB:1624") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4535309") AnnotationAssertion( "Wikipedia:Potassium_bicarbonate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium hydrogen carbonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "E501") AnnotationAssertion(Annotation( "ChEBI") "KHCO3") AnnotationAssertion(Annotation( "ChemIDplus") "monopotassium carbonate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium acid carbonate") AnnotationAssertion(Annotation( "ChemIDplus") "potassium bicarbonate") AnnotationAssertion( "CHEBI:81862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium hydrogencarbonate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Mercuric oxide) AnnotationAssertion( "0") AnnotationAssertion( "HgO") AnnotationAssertion( "InChI=1S/Hg.O/q+2;-2") AnnotationAssertion( "QYZBCWXZSYTIOY-UHFFFAOYSA-N") AnnotationAssertion( "216.59000") AnnotationAssertion( "217.96556") AnnotationAssertion( "[O--].[Hg++]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21908-53-2") AnnotationAssertion( "KEGG:C18670") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:81882") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Mercuric oxide") SubClassOf( ) # Class: (cuprous oxide) AnnotationAssertion( "Any copper oxide in which the metal is in the +1 oxidation state.") AnnotationAssertion( "0") AnnotationAssertion( "Cu2O") AnnotationAssertion( "InChI=1S/2Cu.O/q2*+1;-2") AnnotationAssertion( "KRFJLUBVMFXRPN-UHFFFAOYSA-N") AnnotationAssertion( "143.091") AnnotationAssertion( "141.85411") AnnotationAssertion( "[O-2].[Cu+].[Cu+]") AnnotationAssertion( "CHEBI:47292") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1317-39-1") AnnotationAssertion( "KEGG:C18714") AnnotationAssertion( "PDBeChem:C2O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26116793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26369199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26467678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27061060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27103492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27196539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27232100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27609560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27649330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27843139") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23129941") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4933945") AnnotationAssertion( "Wikipedia:Copper(I)_oxide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "copper(1+) oxidocopper") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Copper (I) oxide") AnnotationAssertion(Annotation( "ChEBI") "Cu2O") AnnotationAssertion(Annotation( "ChEBI") "copper(1+) oxide") AnnotationAssertion(Annotation( "ChEBI") "dicopper monoxide") AnnotationAssertion( "CHEBI:81908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cuprous oxide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pimozide) AnnotationAssertion( "A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C28H29F2N3O") AnnotationAssertion( "InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)") AnnotationAssertion( "YVUQSNJEYSNKRX-UHFFFAOYSA-N") AnnotationAssertion( "461.54620") AnnotationAssertion( "461.22787") AnnotationAssertion( "Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:729089") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2062-78-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2062-78-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2062-78-4") AnnotationAssertion( "DrugBank:DB01100") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2172") AnnotationAssertion( "HMDB:HMDB0015232") AnnotationAssertion( "KEGG:C07566") AnnotationAssertion( "KEGG:D00560") AnnotationAssertion( "LINCS:LSM-2001") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:729089") AnnotationAssertion( "Wikipedia:Pimozide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pimozide") AnnotationAssertion(Annotation( "IUPHAR") "pimozide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Halomonth") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Neoperidole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Opiran") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Orap") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimozida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimozide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pimozide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pimozidum") AnnotationAssertion( "CHEBI:8212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pimozide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Protein C) AnnotationAssertion( "KEGG:C18997") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82131") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Protein C") SubClassOf( ) # Class: (pindolol) AnnotationAssertion( "A member of the class of indols which is the 2-hydroxy-3-(isopropylamino)propyl ether derivative of 1H-indol-4-ol.") AnnotationAssertion( "0") AnnotationAssertion( "C14H20N2O2") AnnotationAssertion( "InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3") AnnotationAssertion( "JZQKKSLKJUAGIC-UHFFFAOYSA-N") AnnotationAssertion( "248.32080") AnnotationAssertion( "248.15248") AnnotationAssertion( "CC(C)NCC(O)COc1cccc2[nH]ccc12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1536506") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13523-86-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:13523-86-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:13523-86-9") AnnotationAssertion( "DrugBank:DB00960") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2176") AnnotationAssertion( "HMDB:HMDB0015095") AnnotationAssertion( "KEGG:C07445") AnnotationAssertion( "KEGG:D00513") AnnotationAssertion( "LINCS:LSM-1953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11022403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11050366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11185947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11379796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23020995") AnnotationAssertion( "Patent:NL6601040") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1536506") AnnotationAssertion( "Wikipedia:Pindolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pindolol") AnnotationAssertion(Annotation( "IUPHAR") "pindolol") AnnotationAssertion(Annotation( "KEGG_DRUG") "pindolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol") AnnotationAssertion(Annotation( "IUPHAR") "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol") AnnotationAssertion(Annotation( "IUPAC") "1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-hydroxy-3-isopropylaminopropoxy)-indole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Betapindol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Blockin L") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Blocklin L") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Blocklin-L") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Calvisken") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Cardilate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Carvisken") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Decreten") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Durapindol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Glauco-Visken") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pectobloc") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Pinbetol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Prinodolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Pynastin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Visken") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pindolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pindololum") AnnotationAssertion( "CHEBI:8214") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pindolol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pioglitazone) AnnotationAssertion( "A member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity.") AnnotationAssertion( "0") AnnotationAssertion( "C19H20N2O3S") AnnotationAssertion( "InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)") AnnotationAssertion( "HYAFETHFCAUJAY-UHFFFAOYSA-N") AnnotationAssertion( "356.43978") AnnotationAssertion( "356.11946") AnnotationAssertion( "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3595485") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111025-46-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:111025-46-8") AnnotationAssertion( "Chemspider:4663") AnnotationAssertion( "DrugBank:DB01132") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2179") AnnotationAssertion( "HMDB:HMDB0015264") AnnotationAssertion( "KEGG:C07675") AnnotationAssertion( "KEGG:D08378") AnnotationAssertion( "LINCS:LSM-1592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12879407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14522601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17628757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18215232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20797618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27842070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33798599") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33864097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33983968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33995271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34006325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34009030") AnnotationAssertion( "Patent:EP193256") AnnotationAssertion( "Patent:US4687777") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3595485") AnnotationAssertion( "Wikipedia:Pioglitazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pioglitazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pioglitazona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pioglitazone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pioglitazonum") AnnotationAssertion( "CHEBI:8228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pioglitazone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbon black) AnnotationAssertion( "An elemental carbon in the form of virtually pure colloidal particles that are produced by incomplete combustion or thermal decomposition of gaseous or liquid hydrocarbons under controlled conditions. A black, finely divided pellet or powder, its properties of specific surface area, particle size and structure, conductivity and colour can be varied by varying the exact conditions for its production. It is used in tyres, rubber and plastic products, printing inks and coatings.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1333-86-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1333-86-4") AnnotationAssertion( "KEGG:C19202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24291665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24669321") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25071917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26803751") AnnotationAssertion( "Wikipedia:Carbon_black") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbon black") SubClassOf( ) # Class: (Pipecuronium) AnnotationAssertion( "+2") AnnotationAssertion( "C35H62N4O4") AnnotationAssertion( "InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1") AnnotationAssertion( "OWWLUIWOFHMHOQ-XGHATYIMSA-N") AnnotationAssertion( "602.893") AnnotationAssertion( "602.47601") AnnotationAssertion( "CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68399-58-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2183") AnnotationAssertion( "HMDB:HMDB0015431") AnnotationAssertion( "KEGG:C07554") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pipecuronium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pipecuronium bromide") AnnotationAssertion( "CHEBI:8230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pipecuronium") SubClassOf( ) # Class: (piperacillin) AnnotationAssertion( "A penicillin in which the substituent at position 6 of the penam ring is a 2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27N5O7S") AnnotationAssertion( "InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1") AnnotationAssertion( "IVBHGBMCVLDMKU-GXNBUGAJSA-N") AnnotationAssertion( "517.55500") AnnotationAssertion( "517.16312") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C(O)=O") AnnotationAssertion( "CHEBI:472443") AnnotationAssertion( "CHEBI:475140") AnnotationAssertion( "CHEBI:505944") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6081140") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61477-96-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61477-96-1") AnnotationAssertion( "DrugBank:DB00319") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2187") AnnotationAssertion( "KEGG:C14034") AnnotationAssertion( "KEGG:D08380") AnnotationAssertion( "LINCS:LSM-5924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1701026") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17116662") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17158942") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17851079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25998949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29148816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7486906") AnnotationAssertion( "Patent:DE2519400") AnnotationAssertion( "Patent:US4087424") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6081140") AnnotationAssertion( "Wikipedia:Piperacillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carboxamido]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperacillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperacillin anhydrous") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "piperacillin") AnnotationAssertion( "CHEBI:8232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperacillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ethyl acrylate) AnnotationAssertion( "0") AnnotationAssertion( "C5H8O2") AnnotationAssertion( "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3") AnnotationAssertion( "JIGUQPWFLRLWPJ-UHFFFAOYSA-N") AnnotationAssertion( "100.11580") AnnotationAssertion( "100.05243") AnnotationAssertion( "CCOC(=O)C=C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:140-88-5") AnnotationAssertion( "HMDB:HMDB0033978") AnnotationAssertion( "KEGG:C19238") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethyl acrylate") SubClassOf( ) # Class: (Palygorskite) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:12174-11-7") AnnotationAssertion( "KEGG:C19288") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Attapulgite") AnnotationAssertion( "CHEBI:82365") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Palygorskite") SubClassOf( ) # Class: (piperonal) AnnotationAssertion( "An arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum.") AnnotationAssertion( "0") AnnotationAssertion( "C8H6O3") AnnotationAssertion( "InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2") AnnotationAssertion( "SATCULPHIDQDRE-UHFFFAOYSA-N") AnnotationAssertion( "150.13144") AnnotationAssertion( "150.03169") AnnotationAssertion( "[H]C(=O)c1ccc2OCOc2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:131691") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:120-57-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120-57-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:120-57-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:4186") AnnotationAssertion( "HMDB:HMDB0032612") AnnotationAssertion( "KEGG:C10812") AnnotationAssertion( "KNApSAcK:C00002666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21854175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23711775") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6730989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8308845") AnnotationAssertion( "Patent:EP0429316") AnnotationAssertion( "Patent:EP1253147") AnnotationAssertion( "Patent:WO0157016") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:131691") AnnotationAssertion( "Wikipedia:Piperonal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-benzodioxole-5-carbaldehyde") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piperonal") AnnotationAssertion(Annotation( "UniProt") "piperonal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,3-benzodioxole-5-carboxaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,4-(methylenedioxy)benzaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3,4-dihydroxybenzaldehyde methylene ketal") AnnotationAssertion(Annotation( "ChemIDplus") "3,4-methylenedioxybenzaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-formyl-1,3-benzodioxole") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "heliotropin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "heliotropine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "piperonaldehyde") AnnotationAssertion(Annotation( "ChemIDplus") "piperonyl aldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "piperonylaldehyde") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "protocatechuic aldehyde methylene ether") AnnotationAssertion( "CHEBI:8240") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piperonal") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Benzoyl peroxide) AnnotationAssertion( "0") AnnotationAssertion( "C14H10O4") AnnotationAssertion( "InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H") AnnotationAssertion( "OMPJBNCRMGITSC-UHFFFAOYSA-N") AnnotationAssertion( "242.22680") AnnotationAssertion( "242.05791") AnnotationAssertion( "O=C(OOC(=O)c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-36-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:328") AnnotationAssertion( "HMDB:HMDB0032040") AnnotationAssertion( "KEGG:C19346") AnnotationAssertion( "KEGG:D03093") AnnotationAssertion( "VSDB:1847") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acetoxyl") AnnotationAssertion(Annotation( "DrugCentral") "benoxyl") AnnotationAssertion(Annotation( "DrugCentral") "benzoperoxide") AnnotationAssertion(Annotation( "DrugCentral") "benzoyl superoxide") AnnotationAssertion(Annotation( "DrugCentral") "diphenylglyoxal peroxide") AnnotationAssertion( "CHEBI:82405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Benzoyl peroxide") SubClassOf( ) # Class: (pipobroman) AnnotationAssertion( "An N-acylpiperazine that is piperazine in which each of the nitrogens has been acylated by a 3-bromopropionoyl group. An anti-cancer drug.") AnnotationAssertion( "0") AnnotationAssertion( "C10H16Br2N2O2") AnnotationAssertion( "InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2") AnnotationAssertion( "NJBFOOCLYDNZJN-UHFFFAOYSA-N") AnnotationAssertion( "356.054") AnnotationAssertion( "353.95785") AnnotationAssertion( "N1(CCN(CC1)C(CCBr)=O)C(=O)CCBr") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:54-91-1") AnnotationAssertion( "DrugBank:DB00236") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2192") AnnotationAssertion( "HMDB:HMDB0014381") AnnotationAssertion( "KEGG:C07362") AnnotationAssertion( "KEGG:D00467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11025590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11736962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11886392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12764352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14565648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15175894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16425025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16810617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17657187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19633773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21911721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26854489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28688466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5228673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5298493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7746823") AnnotationAssertion( "Patent:DE1138781") AnnotationAssertion( "Wikipedia:Pipobroman") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1'-piperazine-1,4-diylbis(3-bromopropan-1-one)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,4-bis(3-bromopropionyl)piperazine") AnnotationAssertion(Annotation( "ChEBI") "A 8103") AnnotationAssertion(Annotation( "ChemIDplus") "A-8103") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Amedel") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N-bis-(3-bromopropionyl)-piperazine") AnnotationAssertion(Annotation( "DrugCentral") Annotation( ) "Vercyte") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pipobroman") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pipobromanum") AnnotationAssertion( "CHEBI:8242") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pipobroman") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Cyclamate) AnnotationAssertion( "0") AnnotationAssertion( "C6H12NNaO3S") AnnotationAssertion( "InChI=1S/C6H13NO3S.Na/c8-11(9,10)7-6-4-2-1-3-5-6;/h6-7H,1-5H2,(H,8,9,10);/q;+1/p-1") AnnotationAssertion( "UDIPTWFVPPPURJ-UHFFFAOYSA-M") AnnotationAssertion( "201.21900") AnnotationAssertion( "201.04356") AnnotationAssertion( "[Na+].[O-]S(=O)(=O)NC1CCCCC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:139-05-9") AnnotationAssertion( "KEGG:C19378") AnnotationAssertion( "KEGG:D02443") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sodium cyclamate") AnnotationAssertion( "CHEBI:82431") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Cyclamate") SubClassOf( ) # Class: (Pirbuterol) AnnotationAssertion( "0") AnnotationAssertion( "C12H20N2O3") AnnotationAssertion( "InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3") AnnotationAssertion( "VQDBNKDJNJQRDG-UHFFFAOYSA-N") AnnotationAssertion( "240.299") AnnotationAssertion( "240.14739") AnnotationAssertion( "CC(C)(C)NCC(O)c1ccc(O)c(CO)n1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38677-81-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2199") AnnotationAssertion( "HMDB:HMDB0015407") AnnotationAssertion( "KEGG:C07807") AnnotationAssertion( "KEGG:D08387") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pirbuterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Pirbuterol") AnnotationAssertion(Annotation( "DrugCentral") "pirbuterol HCl") AnnotationAssertion(Annotation( "DrugCentral") "pirbuterol acetate") AnnotationAssertion(Annotation( "DrugCentral") "pirbuterol hydrochloride") AnnotationAssertion( "CHEBI:8245") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pirbuterol") SubClassOf( ) # Class: (2-Ethylhexyl acrylate) AnnotationAssertion( "0") AnnotationAssertion( "C11H20O2") AnnotationAssertion( "InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3") AnnotationAssertion( "GOXQRTZXKQZDDN-UHFFFAOYSA-N") AnnotationAssertion( "184.27530") AnnotationAssertion( "184.14633") AnnotationAssertion( "CCCCC(CC)COC(=O)C=C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-11-7") AnnotationAssertion( "KEGG:C19420") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82465") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-Ethylhexyl acrylate") SubClassOf( ) # Class: (Evans blue) AnnotationAssertion( "An organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence.") AnnotationAssertion( "0") AnnotationAssertion( "C34H24N6Na4O14S4") AnnotationAssertion( "InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4") AnnotationAssertion( "ATNOAWAQFYGAOY-UHFFFAOYSA-J") AnnotationAssertion( "960.80500") AnnotationAssertion( "959.98241") AnnotationAssertion( "[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1") AnnotationAssertion( "CHEBI:87630") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:314-13-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:314-13-6") AnnotationAssertion( "KEGG:C19422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25330860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25459624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25463029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25502884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25524816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25550365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25675996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25677639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25690543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25754262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25787737") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25791838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25794165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25804390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25810887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25864799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25878590") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25890054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26003544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26042623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26066322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26150384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26175578") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26251416") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7110511") AnnotationAssertion( "Wikipedia:Evans_Blue_(dye)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tetrasodium 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-Bis(1-amino-8-hydroxy-2,4-disulfo-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-Bis(1-amino-8-hydroxy-2,4-disulpho-7-naphthylazo)-3,3'-bitolyl, tetrasodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulfo)naphthylazo)-3,3'-bitolyl, tetrasodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-Bis(7-(1-amino-8-hydroxy-2,4-disulpho)naphthylazo)-3,3'-bitolyl, tetrasodium salt") AnnotationAssertion(Annotation( "ChEBI") "C.I. 23860") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Direct Blue 53") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. direct blue 53 tetrasodium salt") AnnotationAssertion(Annotation( "ChEBI") "azovan blue") AnnotationAssertion(Annotation( "ChEBI") "direct blue 53") AnnotationAssertion( "CHEBI:82467") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Evans blue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pirenzepine) AnnotationAssertion( "0") AnnotationAssertion( "C19H21N5O2") AnnotationAssertion( "InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)") AnnotationAssertion( "RMHMFHUVIITRHF-UHFFFAOYSA-N") AnnotationAssertion( "351.40230") AnnotationAssertion( "351.16952") AnnotationAssertion( "CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:628987") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28797-61-7") AnnotationAssertion( "DrugBank:DB00670") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2200") AnnotationAssertion( "KEGG:C07508") AnnotationAssertion( "KEGG:D08389") AnnotationAssertion( "LINCS:LSM-4001") AnnotationAssertion( "Patent:FR1505795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11-((4-Methyl-1-piperazinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirenzepina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "pirenzepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirenzepine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirenzepinum") AnnotationAssertion( "CHEBI:8247") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pirenzepine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Iron sorbitex) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:62765-90-6") AnnotationAssertion( "KEGG:C19437") AnnotationAssertion( "KEGG:D04615") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Iron sorbitex") SubClassOf( ) # Class: (Methyl acrylate) AnnotationAssertion( "0") AnnotationAssertion( "C4H6O2") AnnotationAssertion( "InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3") AnnotationAssertion( "BAPJBEWLBFYGME-UHFFFAOYSA-N") AnnotationAssertion( "86.08920") AnnotationAssertion( "86.03678") AnnotationAssertion( "COC(=O)C=C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:96-33-3") AnnotationAssertion( "HMDB:HMDB0033977") AnnotationAssertion( "KEGG:C19443") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82482") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methyl acrylate") SubClassOf( ) # Class: (piroxicam) AnnotationAssertion( "A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide with the exocyclic nitrogen of 2-aminopyridine. A non-steroidal anti-inflammatory drug of the oxicam class, it is used to relieve pain and works by preventing the production of endogenous prostaglandins involved in the mediation of pain, stiffness, tenderness and swelling.") AnnotationAssertion( "0") AnnotationAssertion( "C15H13N3O4S") AnnotationAssertion( "InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)") AnnotationAssertion( "QYSPLQLAKJAUJT-UHFFFAOYSA-N") AnnotationAssertion( "331.34600") AnnotationAssertion( "331.06268") AnnotationAssertion( "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:627692") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:36322-90-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:36322-90-4") AnnotationAssertion( "DrugBank:DB00554") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2210") AnnotationAssertion( "HMDB:HMDB0014694") AnnotationAssertion( "KEGG:C01608") AnnotationAssertion( "KEGG:D00127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11142413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12154043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion( "Patent:DE1943265") AnnotationAssertion( "Patent:US3591584") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:627692") AnnotationAssertion( "Wikipedia:Piroxicam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-2-methyl-N-pyridin-2-yl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Piroxicam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "FELDENE") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Feldene") AnnotationAssertion(Annotation( "ChemIDplus") "Pyroxycam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "piroxicam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "piroxicamum") AnnotationAssertion( "CHEBI:8249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "piroxicam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Phenicarbazide) AnnotationAssertion( "0") AnnotationAssertion( "C7H9N3O") AnnotationAssertion( "InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)") AnnotationAssertion( "AVKHCKXGKPAGEI-UHFFFAOYSA-N") AnnotationAssertion( "151.16590") AnnotationAssertion( "151.07456") AnnotationAssertion( "NC(=O)NNc1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:103-03-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2128") AnnotationAssertion( "KEGG:C19498") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "2-phenylhydrazinecarboxamide") AnnotationAssertion(Annotation( "DrugCentral") "carbaphen") AnnotationAssertion(Annotation( "DrugCentral") "phenicarbazid") AnnotationAssertion(Annotation( "DrugCentral") "phenygenine") AnnotationAssertion(Annotation( "DrugCentral") "phenylsemicarbazide") AnnotationAssertion( "CHEBI:82521") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Phenicarbazide") SubClassOf( ) # Class: (Prednimustine) AnnotationAssertion( "0") AnnotationAssertion( "C35H45Cl2NO6") AnnotationAssertion( "InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1") AnnotationAssertion( "HFVNWDWLWUCIHC-GUPDPFMOSA-N") AnnotationAssertion( "646.64100") AnnotationAssertion( "645.26239") AnnotationAssertion( "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:29069-24-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2244") AnnotationAssertion( "KEGG:C19512") AnnotationAssertion( "KEGG:D05602") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "prednisolone chlorambucil ester") AnnotationAssertion(Annotation( "DrugCentral") "sterecyt") AnnotationAssertion(Annotation( "DrugCentral") "stereocyt") AnnotationAssertion( "CHEBI:82524") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Prednimustine") SubClassOf( ) # Class: (Saccharated iron oxide) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:8047-67-4") AnnotationAssertion( "KEGG:C19519") AnnotationAssertion( "KEGG:D04616") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ferric oxide, saccharated") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Iron sucrose") AnnotationAssertion( "CHEBI:82530") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Saccharated iron oxide") SubClassOf( ) # Class: (Triethylene glycol diglycidyl ether) AnnotationAssertion( "0") AnnotationAssertion( "C12H22O6") AnnotationAssertion( "InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2") AnnotationAssertion( "UMILHIMHKXVDGH-UHFFFAOYSA-N") AnnotationAssertion( "262.29950") AnnotationAssertion( "262.14164") AnnotationAssertion( "C(COCCOCC1CO1)OCCOCC1CO1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1954-28-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3213") AnnotationAssertion( "KEGG:C19537") AnnotationAssertion( "KEGG:D07256") AnnotationAssertion(Annotation( "DrugCentral") "triethylene glycol diglycidyl ether") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Etoglucid") AnnotationAssertion(Annotation( "DrugCentral") "diglycidyltriethylene glycol") AnnotationAssertion(Annotation( "DrugCentral") "epodyl") AnnotationAssertion(Annotation( "DrugCentral") "ethoglucid") AnnotationAssertion(Annotation( "DrugCentral") "etoglucide") AnnotationAssertion( "CHEBI:82542") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Triethylene glycol diglycidyl ether") SubClassOf( ) # Class: (pivampicillin) AnnotationAssertion( "A penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29N3O6S") AnnotationAssertion( "InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1") AnnotationAssertion( "ZEMIJUDPLILVNQ-ZXFNITATSA-N") AnnotationAssertion( "463.54828") AnnotationAssertion( "463.17771") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OCOC(=O)C(C)(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5406076") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33817-20-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:33817-20-8") AnnotationAssertion( "DrugBank:DB01604") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2218") AnnotationAssertion( "KEGG:C11750") AnnotationAssertion( "KEGG:D08396") AnnotationAssertion( "LINCS:LSM-6580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10830765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15793098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21144541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3465515") AnnotationAssertion( "Patent:CN101612154") AnnotationAssertion( "Patent:US3660575") AnnotationAssertion( "Wikipedia:Pivampicillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(2,2-dimethylpropanoyl)oxy]methyl 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ampicillin pivaloyloxymethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "pivaloyloxymethyl ampicillinate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivampicilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivampicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivampicilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pivampicillinum") AnnotationAssertion( "CHEBI:8255") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pivampicillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Treosulfan) AnnotationAssertion( "0") AnnotationAssertion( "C6H14O8S2") AnnotationAssertion( "InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1") AnnotationAssertion( "YCPOZVAOBBQLRI-WDSKDSINSA-N") AnnotationAssertion( "278.30100") AnnotationAssertion( "278.01301") AnnotationAssertion( "CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:299-75-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2718") AnnotationAssertion( "KEGG:C19557") AnnotationAssertion( "KEGG:D07253") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "threosulphan") AnnotationAssertion(Annotation( "DrugCentral") "treosulphan") AnnotationAssertion(Annotation( "DrugCentral") "tresulfan") AnnotationAssertion( "CHEBI:82557") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Treosulfan") SubClassOf( ) # Class: (eprinomectin) AnnotationAssertion( "A mixture of semisynthetic avermectin derivatives comprising >=90% eprinomectin component B1a (R = CH3) and <=10% eprinomectin component B1b (R = H). It is used for the treatment of internal and external parasites in cattle.") AnnotationAssertion( "0") AnnotationAssertion( "C49H72NO14R") AnnotationAssertion( "899.09430") AnnotationAssertion( "898.49528") AnnotationAssertion( "CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H]([C@@H](C)C[*])[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123997-26-2") AnnotationAssertion( "KEGG:D04037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23273928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24390793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24394177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24431562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25054506") AnnotationAssertion( "Patent:US4427663") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:eprinomectin") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10765168") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Eprinex") AnnotationAssertion(Annotation( "ChemIDplus") "MK 397") AnnotationAssertion(Annotation( "ChemIDplus") "MK-397") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "eprinomectin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "eprinomectina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "eprinomectine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "eprinomectinum") AnnotationAssertion( "CHEBI:82596") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprinomectin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eprinomectin component B1a) AnnotationAssertion( "An avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group.") AnnotationAssertion( "0") AnnotationAssertion( "C50H75NO14") AnnotationAssertion( "InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47+,49+,50+/m0/s1") AnnotationAssertion( "ZKWQQXZUCOBISE-NQMKODOQSA-N") AnnotationAssertion( "914.12880") AnnotationAssertion( "913.51876") AnnotationAssertion( "CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\\C=C(C)\\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\\C=C\\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133305-88-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15725539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19877150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22638921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25106840") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10325533") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4''R)-4''-(acetylamino)-5-O-demethyl-4''-deoxyavermectin A1a") AnnotationAssertion(Annotation( "ChEBI") "eprinomectin B1a") AnnotationAssertion( "CHEBI:82597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprinomectin component B1a") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (eprinomectin component B1b) AnnotationAssertion( "An avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C49H73NO14") AnnotationAssertion( "InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14+/t26-,28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,48+,49+/m0/s1") AnnotationAssertion( "WPNHOHPRXXCPRA-UCRMFYOVSA-N") AnnotationAssertion( "900.10220") AnnotationAssertion( "899.50311") AnnotationAssertion( "CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\\C=C\\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1NC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133305-89-2") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10757160") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-6'-isopropyl-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(4''R)-4''-(acetylamino)-5-O-demethyl-25-de(1-methylpropyl)-4''-deoxy-15-(1-methylethyl)avermectin A1a") AnnotationAssertion(Annotation( "ChEBI") "eprinomectin B1b") AnnotationAssertion( "CHEBI:82598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprinomectin component B1b") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (avermectin analogue) AnnotationAssertion( "A macrolide whose structure is related to that of an avermectin.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "avermectin analogues") AnnotationAssertion( "CHEBI:82599") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avermectin analogue") SubClassOf( ) SubClassOf( ) # Class: (zofenopril(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C22H22NO4S2") AnnotationAssertion( "InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/p-1/t15-,18+,19+/m1/s1") AnnotationAssertion( "IAIDUHCBNLFXEF-MNEFBYGVSA-M") AnnotationAssertion( "428.54500") AnnotationAssertion( "428.09957") AnnotationAssertion( "C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "zofenopril anion") AnnotationAssertion( "CHEBI:82601") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "zofenopril(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diatomaceous earth) AnnotationAssertion( "A form of silicon dioxide composed of skeletons of prehistoric diatoms (a type of hard-shelled algae). It can absorb up to four times its weight in water, and is used as an absorbent, filtration aid, and mild abrasive.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61790-53-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24516665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24767070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25024689") AnnotationAssertion( "Wikipedia:Diatomaceous_earth") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Celite") AnnotationAssertion(Annotation( "ChEBI") "diatomite") AnnotationAssertion(Annotation( "ChemIDplus") "fossil flour") AnnotationAssertion(Annotation( "ChemIDplus") "kieselguhr") AnnotationAssertion(Annotation( "ChemIDplus") "siliceous earth") AnnotationAssertion( "CHEBI:82661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diatomaceous earth") SubClassOf( ) SubClassOf( ) # Class: (elemental iron) AnnotationAssertion( "An elemental molecular entity in which all of the atoms have atomic number 26.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elemental iron") SubClassOf( ) SubClassOf( ) # Class: (EC 2.7.11.22 (cyclin-dependent kinase) inhibitor) AnnotationAssertion( "An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:cyclin phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:cyclin phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bur1 Cdk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bur1 Cdk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Bur1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Bur1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CDK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CDK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cak1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cak1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cak1p inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cak1p inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdc28p inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdc28p inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk-activating protein kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk7 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk7 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk8 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk8 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Cdk9 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Cdk9 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "D-type cyclin kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-type cyclin kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.22 (cyclin-dependent kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.22 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.11.22 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "PCTAIRE-1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "PCTAIRE-1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "STK25 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "STK25 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cdc2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cdc2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cdc2 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cdc2 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cdk-activating kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cdk-activating kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin A-activated cdc2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin A-activated cdc2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin A-activated cdk2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin A-activated cdk2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin D-cdk6 kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin D-cdk6 kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin D-dependent kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin D-dependent kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin E kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin E kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-A associated kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-A associated kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase 6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase 6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase-2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase-2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase-4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent kinase-4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent protein kinase activating kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyclin-dependent protein kinase activating kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cyk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cyk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ndk inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ndk inhibitors") AnnotationAssertion(Annotation( "ChEBI") "neuronal cdc2-like kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "neuronal cdc2-like kinase inhibitors") AnnotationAssertion( "CHEBI:82665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.11.22 (cyclin-dependent kinase) inhibitor") SubClassOf( ) # Class: (monounsaturated fatty acid anion) AnnotationAssertion( "Any unsaturated fatty acid anion with one double or triple bond in the fatty acid chain.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "[O-]C([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "monounsaturated fatty acid anions") AnnotationAssertion( "CHEBI:82680") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monounsaturated fatty acid anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (suvorexant) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia.") AnnotationAssertion( "0") AnnotationAssertion( "C23H23ClN6O2") AnnotationAssertion( "InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1") AnnotationAssertion( "JYTNQNCOQXFQPK-MRXNPFEDSA-N") AnnotationAssertion( "450.92100") AnnotationAssertion( "450.15710") AnnotationAssertion( "C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1030377-33-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1030377-33-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4881") AnnotationAssertion( "KEGG:D10082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23372274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23692283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24368893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24488306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24550770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24680372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24757363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25167596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25197807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25227290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25231363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25291725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25299902") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18339082") AnnotationAssertion( "Wikipedia:Suvorexant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone") AnnotationAssertion(Annotation( "UniProt") "suvorexant") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "BELSOMRA") AnnotationAssertion(Annotation( "ChemIDplus") "MK 4305") AnnotationAssertion(Annotation( "KEGG_DRUG") "MK-4305") AnnotationAssertion(Annotation( "ChemIDplus") "MK4305") AnnotationAssertion( "CHEBI:82698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suvorexant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (oritavancin) AnnotationAssertion( "A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.") AnnotationAssertion( "0") AnnotationAssertion( "C86H97Cl3N10O26") AnnotationAssertion( "InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1") AnnotationAssertion( "VHFGEBVPHAGQPI-LXKZPTCJSA-N") AnnotationAssertion( "1793.10100") AnnotationAssertion( "1790.56411") AnnotationAssertion( "CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2") AnnotationAssertion( "CHEBI:29553") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:171099-57-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:171099-57-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4678") AnnotationAssertion( "KEGG:C12034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22941898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23261897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23759507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24035967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24449768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24505091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24550323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24897083") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24906505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25022588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25058176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25118105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25239268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25294250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25294303") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7608605") AnnotationAssertion( "Wikipedia:Oritavancin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-N3''-(p-(p-chlorophenyl)benzyl)vancomycin") AnnotationAssertion(Annotation( "ChEBI") "(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(3'')-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chlorobiphenyl-chloroeremomycin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LY333328") AnnotationAssertion( "CHEBI:82699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "oritavancin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (olodaterol) AnnotationAssertion( "A member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O5") AnnotationAssertion( "InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1") AnnotationAssertion( "COUYJEVMBVSIHV-SFHVURJKSA-N") AnnotationAssertion( "386.44150") AnnotationAssertion( "386.18417") AnnotationAssertion( "COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:868049-49-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4814") AnnotationAssertion( "KEGG:D10145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20096576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20371707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21839850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24158691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24247039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24269928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24307202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24966672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25045258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25114521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25187881") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12431799") AnnotationAssertion( "Wikipedia:Olodaterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BI 1744") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "olodaterol") AnnotationAssertion( "CHEBI:82700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olodaterol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (idelalisib) AnnotationAssertion( "A member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia.") AnnotationAssertion( "0") AnnotationAssertion( "C22H18FN7O") AnnotationAssertion( "InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1") AnnotationAssertion( "IFSDAJWBUCMOAH-HNNXBMFYSA-N") AnnotationAssertion( "415.42300") AnnotationAssertion( "415.15569") AnnotationAssertion( "CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:870281-82-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4878") AnnotationAssertion( "LINCS:LSM-1205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24376763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24450857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24450858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24463402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24615776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24615777") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24615778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24619588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24659719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24795031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25093123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25187123") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25274697") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12464214") AnnotationAssertion( "Wikipedia:Idelalisib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-fluoro-3-phenyl-2-[(1S)-1-(3H-purin-6-ylamino)propyl]quinazolin-4(3H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "CAL-101") AnnotationAssertion(Annotation( "ChemIDplus") "GS-1101") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "ZYDELIG") AnnotationAssertion( "CHEBI:82701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "idelalisib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vorapaxar) AnnotationAssertion( "A carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation.") AnnotationAssertion( "0") AnnotationAssertion( "C29H33FN2O4") AnnotationAssertion( "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1") AnnotationAssertion( "ZBGXUVOIWDMMJE-QHNZEKIYSA-N") AnnotationAssertion( "492.58170") AnnotationAssertion( "492.24244") AnnotationAssertion( "CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\\C=C\\c2ccc(cn2)-c2cccc(F)c2)C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:618385-01-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:618385-01-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4870") AnnotationAssertion( "KEGG:D09765") AnnotationAssertion( "PDBeChem:VPX") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23396280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23426761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23501976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23530022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24211500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24402559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24444781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24627331") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24676931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24729713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24750101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962425") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25012288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25129064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25138682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25262270") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12646121") AnnotationAssertion( "Wikipedia:Vorapaxar") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "vorapaxar") AnnotationAssertion( "CHEBI:82702") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vorapaxar") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aryl thiol) AnnotationAssertion( "An aryl thiol is a thiol in which a sulfanyl group, SH, is attached to an aryl group.") AnnotationAssertion( "0") AnnotationAssertion( "HSR") AnnotationAssertion( "33.074") AnnotationAssertion( "32.97990") AnnotationAssertion( "S[*]") AnnotationAssertion(Annotation( "SUBMITTER") "KEGG:C01336") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aryl thiol") AnnotationAssertion( "CHEBI:82711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aryl thiol") SubClassOf( ) # Class: (eprazinone) AnnotationAssertion( "A member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C24H32N2O2") AnnotationAssertion( "InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3") AnnotationAssertion( "BSHWLCACYCVCJE-UHFFFAOYSA-N") AnnotationAssertion( "380.52310") AnnotationAssertion( "380.24638") AnnotationAssertion( "CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10402-90-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:10402-90-1") AnnotationAssertion( "DrugBank:DB08990") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1035") AnnotationAssertion( "KEGG:D07902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1091804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1237598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1237603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1237604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1628570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16409921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19059327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24849814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3983078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4026148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4480052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6997154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7007990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7195719") AnnotationAssertion( "Patent:CN1602869") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:844684") AnnotationAssertion( "Wikipedia:Eprazinone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Phenyl-2-ethoxyethyl)-4-(2-benzyloxypropyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eprazinona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "eprazinone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "eprazinone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eprazinonum") AnnotationAssertion( "CHEBI:82716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprazinone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tedizolid) AnnotationAssertion( "A member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis.") AnnotationAssertion( "0") AnnotationAssertion( "C17H15FN6O3") AnnotationAssertion( "InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1") AnnotationAssertion( "XFALPSLJIHVRKE-GFCCVEGCSA-N") AnnotationAssertion( "370.338") AnnotationAssertion( "370.11897") AnnotationAssertion( "C1=C(C=CC(=C1F)C2=CN=C(C=C2)C=3N=NN(N3)C)N4C(O[C@H](C4)CO)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:856866-72-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:856866-72-3") AnnotationAssertion( "KEGG:D09685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23571550") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23589680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23926058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24688035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24708819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24875463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24909499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24989138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25136024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25136028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25136252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25210412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25238753") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25246392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25266820") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10589936") AnnotationAssertion( "Wikipedia:Tedizolid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DA 7157") AnnotationAssertion(Annotation( "ChemIDplus") "DA-7157") AnnotationAssertion(Annotation( "ChemIDplus") "TR 700") AnnotationAssertion(Annotation( "ChemIDplus") "TR-700") AnnotationAssertion(Annotation( "ChemIDplus") "Torezolid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tedizolid") AnnotationAssertion( "CHEBI:82717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tedizolid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (efinaconazole) AnnotationAssertion( "A member of the class of triazoles that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,4-difluorophenyl, and 4-methylenepiperidin-1-yl groups, respectively (the 2R,3R stereoisomer). It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes).") AnnotationAssertion( "0") AnnotationAssertion( "C18H22F2N4O") AnnotationAssertion( "InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1") AnnotationAssertion( "NFEZZTICAUWDHU-RDTXWAMCSA-N") AnnotationAssertion( "348.39030") AnnotationAssertion( "348.17617") AnnotationAssertion( "C[C@@H](N1CCC(=C)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:164650-44-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:164650-44-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4874") AnnotationAssertion( "KEGG:D10021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23177180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23318803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23377392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23459486") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23556032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23837154") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24002148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24156162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24195094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24249649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24504588") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24570290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24635354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24752277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24800702") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24850511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24867968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25007364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25038564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25053979") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25211303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25257931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25275736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25276275") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8582880") AnnotationAssertion( "Wikipedia:Efinaconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "JUBLIA") AnnotationAssertion(Annotation( "ChemIDplus") "KP-103") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "efinaconazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "efinaconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "efinaconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "efinaconazolum") AnnotationAssertion( "CHEBI:82718") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "efinaconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (empagliflozin) AnnotationAssertion( "A C-glycosyl compound consisting of a beta-glucosyl residue having a (4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl group at the anomeric centre. A sodium-glucose co-transporter 2 inhibitor used as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27ClO7") AnnotationAssertion( "InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1") AnnotationAssertion( "OBWASQILIWPZMG-QZMOQZSNSA-N") AnnotationAssertion( "450.90900") AnnotationAssertion( "450.14453") AnnotationAssertion( "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(O[C@H]3CCOC3)cc2)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:864070-44-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:864070-44-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4830") AnnotationAssertion( "KEGG:D10459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23859488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23859534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23906415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24226524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24716752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24722494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24746173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24766495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24795251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24929430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24944269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24948511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24958326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24964723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24991224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24993361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25061325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25161155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25199997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25260362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25271206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25274537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25296258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25301180") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12378768") AnnotationAssertion( "Wikipedia:Empagliflozin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-(4-chloro-3-{4-[(3S)-tetrahydrofuran-3-yloxy]benzyl}phenyl)-D-glucitol") AnnotationAssertion(Annotation( "KEGG_DRUG") "empagliflozin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(1S)-1,5-anhydro-1-C-{4-chloro-3-((4-{((3S)-oxolan-3-yl)oxy}phenyl)methyl)phenyl}-D-glucitol") AnnotationAssertion(Annotation( "ChemIDplus") "1-chloro-4-(glucopyranos-1-yl)-2-(4-(tetrahydrofuran-3-yloxy)benzyl)benzene") AnnotationAssertion(Annotation( "ChemIDplus") "BI 10773") AnnotationAssertion(Annotation( "ChemIDplus") "BI-10773") AnnotationAssertion(Annotation( "ChemIDplus") "BI10773") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "JARDIANCE") AnnotationAssertion( "CHEBI:82720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "empagliflozin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dalbavancin) AnnotationAssertion( "A semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.") AnnotationAssertion( "0") AnnotationAssertion( "C88H100Cl2N10O28") AnnotationAssertion( "InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1") AnnotationAssertion( "KGPGQDLTDHGEGT-SZUNQUCBSA-N") AnnotationAssertion( "1816.69200") AnnotationAssertion( "1814.60856") AnnotationAssertion( "CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:171500-79-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:171500-79-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:777") AnnotationAssertion( "KEGG:D03640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22951648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23357293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23414746") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23880168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24341387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24608916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24897082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24939490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24972854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25118105") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25136251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25211361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25229922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25229923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25229924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25229925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25243251") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9839185") AnnotationAssertion( "Wikipedia:Dalbavancin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BI 397") AnnotationAssertion(Annotation( "ChemIDplus") "BI397") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dalbavancin") AnnotationAssertion(Annotation( "ChEBI") "dalbavancin B0") AnnotationAssertion( "CHEBI:82721") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dalbavancin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eliglustat) AnnotationAssertion( "A carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease.") AnnotationAssertion( "0") AnnotationAssertion( "C23H36N2O4") AnnotationAssertion( "InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1") AnnotationAssertion( "FJZZPCZKBUKGGU-AUSIDOKSSA-N") AnnotationAssertion( "404.54290") AnnotationAssertion( "404.26751") AnnotationAssertion( "CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:491833-29-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:491833-29-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4834") AnnotationAssertion( "KEGG:D09893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20439622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20713962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20864621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20872320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22563139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24816856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24835462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25239269") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21475293") AnnotationAssertion( "Wikipedia:Eliglustat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]octanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Genz 99067") AnnotationAssertion(Annotation( "ChemIDplus") "Genz-99067") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "eliglustat") AnnotationAssertion( "CHEBI:82752") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eliglustat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (diltiazem(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H27N2O4S") AnnotationAssertion( "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1") AnnotationAssertion( "HSUGRBWQSSZJOP-RTWAWAEBSA-O") AnnotationAssertion( "415.52500") AnnotationAssertion( "415.16860") AnnotationAssertion( "COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "diltiazem(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ent-diltiazem) AnnotationAssertion( "A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker.") AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O4S") AnnotationAssertion( "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1") AnnotationAssertion( "HSUGRBWQSSZJOP-LEWJYISDSA-N") AnnotationAssertion( "414.51800") AnnotationAssertion( "414.16133") AnnotationAssertion( "COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O") AnnotationAssertion( "LINCS:LSM-3819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10422783") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10607880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1282145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1349177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1663043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16842773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20436480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2243348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3006029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3208710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8022839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8997627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9037422") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-cis-diltiazem") AnnotationAssertion(Annotation( "ChEBI") "L-cis-diltiazem") AnnotationAssertion(Annotation( "ChEBI") "l-cis-diltiazem") AnnotationAssertion( "CHEBI:82813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-diltiazem") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate) AnnotationAssertion( "A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H26N2O4S") AnnotationAssertion( "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3") AnnotationAssertion( "HSUGRBWQSSZJOP-UHFFFAOYSA-N") AnnotationAssertion( "414.51800") AnnotationAssertion( "414.16133") AnnotationAssertion( "COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34933-06-7") AnnotationAssertion( "LINCS:LSM-1744") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:25644899") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one") AnnotationAssertion( "CHEBI:82814") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (ent-diltiazem(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H27N2O4S") AnnotationAssertion( "InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m0/s1") AnnotationAssertion( "HSUGRBWQSSZJOP-LEWJYISDSA-O") AnnotationAssertion( "415.52500") AnnotationAssertion( "415.16860") AnnotationAssertion( "COc1ccc(cc1)[C@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@H]1OC(C)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2R,3R)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82816") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ent-diltiazem(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingosine-based sphingolipid) AnnotationAssertion( "A family of sphingolipids that share a common structural feature, a sphingosine base backbone.") AnnotationAssertion( "0") AnnotationAssertion( "C19H35NO3R2") AnnotationAssertion( "325.487") AnnotationAssertion( "325.26169") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](CO[*])NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "Sphing-4-enine-based sphingolipid") AnnotationAssertion( "CHEBI:82830") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingosine-based sphingolipid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalimides) AnnotationAssertion( "A dicarboximide that is phthalimide or derivatives obtained from it by the formal replacement of one or more hydrogens.") AnnotationAssertion( "0") AnnotationAssertion( "C8NO2R5") AnnotationAssertion( "142.09110") AnnotationAssertion( "141.99290") AnnotationAssertion( "[*]N1C(=O)c2c(C1=O)c([*])c([*])c([*])c2[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalimides") SubClassOf( ) SubClassOf( ) # Class: (fenticonazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-fenticonazole. Used (as its nitrate salt) for the treatment of vaginal candidiasis.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72479-26-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:72479-26-6") AnnotationAssertion( "KEGG:D02582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11984761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12017948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18840006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19223627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2185965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2202548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22481619") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23092032") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2346545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2680285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3049173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3182117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3440641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3583491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7037010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7199313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7199314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7199315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7199317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8611939") AnnotationAssertion( "Patent:CN101863808") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:944026") AnnotationAssertion( "Wikipedia:Fenticonazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-fenticonazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-fenticonazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenticonazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenticonazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "fenticonazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fenticonazolum") AnnotationAssertion(Annotation( "ChEBI") "rac-fenticonazole") AnnotationAssertion(Annotation( "ChEBI") "racemic fenticonazole") AnnotationAssertion( "CHEBI:82863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fenticonazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flutrimazole) AnnotationAssertion( "An imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts.") AnnotationAssertion( "0") AnnotationAssertion( "C22H16F2N2") AnnotationAssertion( "InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H") AnnotationAssertion( "QHMWCHQXCUNUAK-UHFFFAOYSA-N") AnnotationAssertion( "346.37260") AnnotationAssertion( "346.12815") AnnotationAssertion( "Fc1ccc(cc1)C(c1ccccc1)(c1ccccc1F)n1ccnc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:119006-77-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:119006-77-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1227") AnnotationAssertion( "KEGG:D07193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10680442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11105539") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12825997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12870201") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1418042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1418043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1418046") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17472615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17655401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19558428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7655109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7659137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8569816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8821774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9368709") AnnotationAssertion( "Patent:WO9920271") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5383184") AnnotationAssertion( "Wikipedia:Flutrimazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2-fluorophenyl)(4-fluorophenyl)phenylmethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(2,4'-difluorotrityl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(o-Fluoro-alpha-(p-fluorophenyl)-alpha-phenylbenzyl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flutrimazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flutrimazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flutrimazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flutrimazolum") AnnotationAssertion( "CHEBI:82864") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flutrimazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isoconazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-isoconazole. A broad-spectrum antibacterial drug used (as its nitrate salt) for treatment of dermatomycoses.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27523-40-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:27523-40-6") AnnotationAssertion( "KEGG:D04624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21391489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22285524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23135097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23563768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23574026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3043949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3537934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3606700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3910548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:460303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:470977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:582987") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6442235") AnnotationAssertion( "Wikipedia:Isoconazole") AnnotationAssertion(Annotation( "KEGG_DRUG") "isoconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-isoconazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-isoconazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,4-Dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isoconazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isoconazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "isoconazolum") AnnotationAssertion(Annotation( "ChEBI") "rac-isoconazole") AnnotationAssertion(Annotation( "ChEBI") "racemic isoconazole") AnnotationAssertion( "CHEBI:82865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isoconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sertaconazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-sertaconazole. A broad spectrum antifungal with added antipruritic and anti-inflammatory activity used (as its nitrate salt) for treatment of various skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15Cl3N2OS") AnnotationAssertion( "437.77000") AnnotationAssertion( "435.99707") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:99592-32-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:99592-32-2") AnnotationAssertion( "DrugBank:DB01153") AnnotationAssertion( "HMDB:HMDB0015284") AnnotationAssertion( "KEGG:D06883") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19925567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20349685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21746955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21818511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21968663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23210976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23296325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23372210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23441833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23470235") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23546772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23566144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23715821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23829055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24171300") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24249897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24249898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24511475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24791343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24845480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24881281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24909149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24953450") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5385663") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-(2,4-Dichloro-beta-((7-chlorobenzo(b)thien-3-yl)methoxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChEBI") "(+-)-sertaconazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-sertaconazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-((7-Chlorobenzo(b)thien-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "7-Chloro-3-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethoxy-methyl)benzo(b)thiophene") AnnotationAssertion(Annotation( "ChEBI") "rac-sertaconazole") AnnotationAssertion(Annotation( "ChEBI") "racemic sertaconazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sertaconazol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sertaconazole") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sertaconazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sertaconazolum") AnnotationAssertion( "CHEBI:82866") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sertaconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-econazole) AnnotationAssertion( "A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of econazole.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2O") AnnotationAssertion( "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1") AnnotationAssertion( "LEZWWPYKPKIXLL-GOSISDBHSA-N") AnnotationAssertion( "381.68400") AnnotationAssertion( "380.02500") AnnotationAssertion( "Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21389136") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-econazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole) AnnotationAssertion( "A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2O") AnnotationAssertion( "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2") AnnotationAssertion( "LEZWWPYKPKIXLL-UHFFFAOYSA-N") AnnotationAssertion( "381.68400") AnnotationAssertion( "380.02500") AnnotationAssertion( "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion( "LINCS:LSM-1617") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82873") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-econazole) AnnotationAssertion( "A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of econazole.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2O") AnnotationAssertion( "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m0/s1") AnnotationAssertion( "LEZWWPYKPKIXLL-SFHVURJKSA-N") AnnotationAssertion( "381.68400") AnnotationAssertion( "380.02500") AnnotationAssertion( "Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21389137") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82877") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-econazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glucocorticoid receptor antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates glucocorticoid receptors.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glucocorticoid receptor antagonists") AnnotationAssertion( "CHEBI:82891") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glucocorticoid receptor antagonist") SubClassOf( ) # Class: (1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole) AnnotationAssertion( "A member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2") AnnotationAssertion( "BYBLEWFAAKGYCD-UHFFFAOYSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82892") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-miconazole) AnnotationAssertion( "A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has R configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1") AnnotationAssertion( "BYBLEWFAAKGYCD-SFHVURJKSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9651217") AnnotationAssertion(Annotation( "UniProt") "(R)-miconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82894") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-miconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-miconazole) AnnotationAssertion( "A 1-[2-(2,4-dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]imidazole that has S) configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1") AnnotationAssertion( "BYBLEWFAAKGYCD-GOSISDBHSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9651216") AnnotationAssertion(Annotation( "UniProt") "(S)-miconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82897") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-miconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fosamprenavir) AnnotationAssertion( "A sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (2R,3S)-4-phenyl-2-(phosphonooxy)-3-({[(3S)-tetrahydrofuran-3-yloxy]carbonyl}amino)butyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir.") AnnotationAssertion( "0") AnnotationAssertion( "C25H36N3O9PS") AnnotationAssertion( "InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)/t21-,23-,24+/m0/s1") AnnotationAssertion( "MLBVMOWEQCZNCC-OEMFJLHTSA-N") AnnotationAssertion( "585.60700") AnnotationAssertion( "585.19099") AnnotationAssertion( "CC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:226700-79-4") AnnotationAssertion( "DrugBank:DB01319") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1240") AnnotationAssertion( "HMDB:HMDB0015416") AnnotationAssertion( "KEGG:D02497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16890834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22100576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23314414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23811744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24741696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24929949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25155604") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9824450") AnnotationAssertion( "Wikipedia:Fosamprenavir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-1-phenyl-3-(phosphonooxy)butan-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "FOS-APV") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "fosamprenavir") AnnotationAssertion( "CHEBI:82941") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fosamprenavir") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (raltegravir) AnnotationAssertion( "A pyrimidone that is pyrimidin-4(3H)-one in which the hydrogens at positions 2, 3, 5 and 6 are replaced by 2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl, methyl, hydroxy, and N-[(4-fluorophenyl)methyl]aminoacyl groups, respectively. It is an antiretroviral drug used for treatment of HIV infection.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21FN6O5") AnnotationAssertion( "InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)") AnnotationAssertion( "CZFFBEXEKNGXKS-UHFFFAOYSA-N") AnnotationAssertion( "444.423") AnnotationAssertion( "444.15575") AnnotationAssertion( "CN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:518048-05-0") AnnotationAssertion( "Chemspider:16445111") AnnotationAssertion( "DrugBank:DB06817") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2352") AnnotationAssertion( "KEGG:D06676") AnnotationAssertion( "LINCS:LSM-5233") AnnotationAssertion( "PDBeChem:RLT") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC6809206") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17133211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17428043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17569171") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18095922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18174972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20118915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21030679") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24097843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24145879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24277175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24872134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25017682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25114168") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25162818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25162819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31525573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32448902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32661003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32675580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32728708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32925360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33099638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33136758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33163587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33369217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33493297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33527213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33667407") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33670655") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33779719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33831906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33993302") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10696228") AnnotationAssertion( "Wikipedia:Raltegravir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(2-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}propan-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MK 0518") AnnotationAssertion(Annotation( "DrugCentral") "MK-0518") AnnotationAssertion(Annotation( "DrugCentral") "MK0518") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "raltegravir") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "raltegravirum") AnnotationAssertion( "CHEBI:82960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "raltegravir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (naloxegol) AnnotationAssertion( "An organic heteropentacyclic compound that is naloxone in which the keto group is replaced by a PEG moiety. Used for treatment of opioid-induced constipation.") AnnotationAssertion( "0") AnnotationAssertion( "C34H53NO11") AnnotationAssertion( "InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1") AnnotationAssertion( "XNKCCCKFOQNXKV-ZRSCBOBOSA-N") AnnotationAssertion( "651.78470") AnnotationAssertion( "651.36186") AnnotationAssertion( "COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:854601-70-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:854601-70-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4832") AnnotationAssertion( "KEGG:D10479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23726675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24238792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24896818") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24945932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24946021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25112584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25209526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25220391") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25278772") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14435712") AnnotationAssertion( "Wikipedia:Naloxegol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "NKTR 118") AnnotationAssertion(Annotation( "ChemIDplus") "NKTR-118") AnnotationAssertion(Annotation( "ChemIDplus") "NKTR118") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "naloxegol") AnnotationAssertion( "CHEBI:82975") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naloxegol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (daclatasvir) AnnotationAssertion( "A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C.") AnnotationAssertion( "0") AnnotationAssertion( "C40H50N8O6") AnnotationAssertion( "InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1") AnnotationAssertion( "FKRSSPOQAMALKA-CUPIEXAXSA-N") AnnotationAssertion( "738.87500") AnnotationAssertion( "738.38533") AnnotationAssertion( "COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1009119-64-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4875") AnnotationAssertion( "KEGG:D10065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23089758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23177287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23403428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23431163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23684844") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23931586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24169581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24343001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24372205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24448487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24451122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24451151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24612030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24623983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25080450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25117173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25117197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25311593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25365735") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13077731") AnnotationAssertion( "Wikipedia:Daclatasvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BMS 790052") AnnotationAssertion(Annotation( "ChemIDplus") "BMS-790052") AnnotationAssertion(Annotation( "ChemIDplus") "BMS790052") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate") AnnotationAssertion( "CHEBI:82977") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "daclatasvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paliperidone) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-paliperidone. Paliperidone is the primary active metabolite of the older antipsychotic risperidone and is used for treatment of schizophrenia.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27FN4O3") AnnotationAssertion( "426.48390") AnnotationAssertion( "426.20672") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144598-75-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:144598-75-4") AnnotationAssertion( "DrugBank:DB01267") AnnotationAssertion( "HMDB:HMDB0015396") AnnotationAssertion( "KEGG:D05339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23428785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24289141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24346811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24400982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24462396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24491033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24556260") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24597755") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24690136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24752928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24829608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25085446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25147315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25377151") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8808385") AnnotationAssertion( "Wikipedia:Paliperidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-paliperidone") AnnotationAssertion(Annotation( "ChemIDplus") "(RS)-paliperidone") AnnotationAssertion(Annotation( "DrugBank") "9-Hydroxyrisperidone") AnnotationAssertion(Annotation( "ChemIDplus") "9-OH-risperidone") AnnotationAssertion(Annotation( "ChemIDplus") "9-hydroxy-risperidone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Invega") AnnotationAssertion(Annotation( "ChemIDplus") "R 76477") AnnotationAssertion(Annotation( "ChemIDplus") "R-76477") AnnotationAssertion(Annotation( "ChemIDplus") "RO76477") AnnotationAssertion(Annotation( "DrugBank") "Ro-76477") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "paliperidone") AnnotationAssertion(Annotation( "ChemIDplus") "rac-paliperidone") AnnotationAssertion(Annotation( "ChemIDplus") "racemic paliperidone") AnnotationAssertion( "CHEBI:82978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paliperidone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine) AnnotationAssertion( "A dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H31Cl2N5O3") AnnotationAssertion( "InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3") AnnotationAssertion( "BLSQLHNBWJLIBQ-UHFFFAOYSA-N") AnnotationAssertion( "532.46200") AnnotationAssertion( "531.18040") AnnotationAssertion( "CC(C)N1CCN(CC1)c1ccc(OCC2COC(Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82979") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((2R,4S)-terconazole) AnnotationAssertion( "A 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H31Cl2N5O3") AnnotationAssertion( "InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1") AnnotationAssertion( "BLSQLHNBWJLIBQ-OZXSUGGESA-N") AnnotationAssertion( "532.46200") AnnotationAssertion( "531.18040") AnnotationAssertion( "CC(C)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion( "LINCS:LSM-3923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16217826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17607804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19650049") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:82980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2R,4S)-terconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((2S,4R)-terconazole) AnnotationAssertion( "A 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C26H31Cl2N5O3") AnnotationAssertion( "InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1") AnnotationAssertion( "BLSQLHNBWJLIBQ-ZEQKJWHPSA-N") AnnotationAssertion( "532.46200") AnnotationAssertion( "531.18040") AnnotationAssertion( "CC(C)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1") AnnotationAssertion( "LINCS:LSM-6538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16217826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17607804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19650049") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7471104") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(2S,4R)-(-)-terconazole") AnnotationAssertion( "CHEBI:82981") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(2S,4R)-terconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Daphnia galeata metabolite) AnnotationAssertion( "A Daphnia metabolite produced by the species Daphnia galeata.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Daphnia galeata metabolites") AnnotationAssertion( "CHEBI:83038") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Daphnia galeata metabolite") SubClassOf( ) # Class: (crustacean metabolite) AnnotationAssertion( "An animal metabolite produced by arthropods such as crabs, lobsters, crayfish, shrimps and krill.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "crustacean metabolites") AnnotationAssertion( "CHEBI:83039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "crustacean metabolite") SubClassOf( ) # Class: (Daphnia magna metabolite) AnnotationAssertion( "A Daphnia metabolite produced by the species Daphnia magna.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Daphnia magna metabolites") AnnotationAssertion( "CHEBI:83056") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Daphnia magna metabolite") SubClassOf( ) # Class: (Daphnia metabolite) AnnotationAssertion( "A crustacean metabolite produced by the genus of small planktonic arthropods, Daphnia") AnnotationAssertion( "Wikipedia:Daphnia") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Daphnia metabolites") AnnotationAssertion( "CHEBI:83057") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Daphnia metabolite") SubClassOf( ) # Class: (dimethyldithiocarbamic acid) AnnotationAssertion( "A member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur.") AnnotationAssertion( "0") AnnotationAssertion( "C3H7NS2") AnnotationAssertion( "InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)") AnnotationAssertion( "MZGNSEAPZQGJRB-UHFFFAOYSA-N") AnnotationAssertion( "121.22400") AnnotationAssertion( "121.00199") AnnotationAssertion( "CN(C)C(S)=S") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79-45-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79-45-8") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1740846") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethylcarbamodithioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DMDC") AnnotationAssertion(Annotation( "ChEBI") "N,N-dimethyldithiocarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-dimethyldithiocarbamic acid") AnnotationAssertion(Annotation( "ChemIDplus") "dimethylcarbamodithioic acid") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyldithiocarbamate") AnnotationAssertion( "CHEBI:83061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethyldithiocarbamic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (polymyxin B1) AnnotationAssertion( "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus.") AnnotationAssertion( "0") AnnotationAssertion( "C56H98N16O13") AnnotationAssertion( "InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1") AnnotationAssertion( "WQVJHHACXVLGBL-GOVYWFKWSA-N") AnnotationAssertion( "1203.47670") AnnotationAssertion( "1202.74993") AnnotationAssertion( "CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8609638") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4135-11-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13058849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14212410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26803416") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9838039") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,10-anhydro{N-[(6R)-6-methyloctanoyl]-L-2,4-diaminobutanoyl-L-threonyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-D-phenylalanyl-L-leucyl-L-2,4-diaminobutanoyl-L-2,4-diaminobutanoyl-L-threonine}") AnnotationAssertion(Annotation( "ChEBI") "polymyxin B1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Polymyxin B(1)") AnnotationAssertion(Annotation( "ChEBI") "polymycin B") AnnotationAssertion( "CHEBI:8309") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polymyxin B1") SubClassOf( ) # Class: (Daphnia tenebrosa metabolite) AnnotationAssertion( "A Daphnia metabolite produced by the species Daphnia tenebrosa.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Daphnia tenebrosa metabolites") AnnotationAssertion( "CHEBI:83146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Daphnia tenebrosa metabolite") SubClassOf( ) # Class: (15alpha-hydroxy steroid) AnnotationAssertion( "A 15-hydroxy steroid in which the hydroxy group at position 15 has an alpha-configuration.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "15alpha-hydroxy steroids") AnnotationAssertion( "CHEBI:83147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "15alpha-hydroxy steroid") SubClassOf( ) # Class: (EC 6.2.1.* (acid-thiol ligase) inhibitor) AnnotationAssertion( "An EC 6.2.* (C-S bond-forming ligase) inhibitor that interferes with the action of an acid-thiol ligase inhibitor (EC 6.2.1.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.* (acid-thiol ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.* (acid-thiol ligases) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.* (acid-thiol ligases) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.* inhibitors") AnnotationAssertion( "CHEBI:83156") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.2.1.* (acid-thiol ligase) inhibitor") SubClassOf( ) # Class: (EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor) AnnotationAssertion( "An EC 6.2.1.* (acid-thiol ligase) inhibitor that interferes with the action of a long-chain-fatty-acid--CoA ligase (EC 6.2.1.3).") AnnotationAssertion( "Wikipedia:Long-chain-fatty-acid-CoA_ligase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ACS3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ACS3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.2.1.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "FAA1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "FAA1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "LCFA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "LCFA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl coenzyme A synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl coenzyme A synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-activating enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-activating enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acyl-coenzyme A ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acyl-coenzyme A ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arachidonyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arachidonyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid CoA ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid CoA ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid elongase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid elongase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acid thiokinase (long chain) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acid thiokinase (long chain) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "fatty acyl-coenzyme A synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "fatty acyl-coenzyme A synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "lignoceroyl-CoA synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "lignoceroyl-CoA synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long chain fatty acyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long chain fatty acyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-CoA synthetase I inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-CoA synthetase I inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-CoA synthetase II inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-CoA synthetase II inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-coenzyme A synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain acyl-coenzyme A synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acid:CoA ligase (AMP-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acid:CoA ligase (AMP-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl coenzyme A synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "long-chain fatty acyl coenzyme A synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "oleoyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "oleoyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl coenzyme A synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl coenzyme A synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA ligase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA ligase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA synthase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "palmitoyl-CoA synthase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pristanoyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pristanoyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "stearoyl-CoA synthetase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "stearoyl-CoA synthetase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thiokinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thiokinase inhibitors") AnnotationAssertion( "CHEBI:83157") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor") SubClassOf( ) # Class: (St. John's wort extract) AnnotationAssertion( "A mixture resulting from extraction from the leaves of St. John's wort (Hypericum perforatum).") AnnotationAssertion( "Wikipedia:Hypericum_perforatum") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Hypericum perforatum extract") AnnotationAssertion( "CHEBI:83161") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "St. John's wort extract") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acrivastine) AnnotationAssertion( "A member of the class of pyridines that is (pyridin-2-yl)acrylic acid substituted at position 6 by a [(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl group. It is a non-sedating antihistamine used for treatment of hayfever, urticaria, and rhinitis.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O2") AnnotationAssertion( "InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+") AnnotationAssertion( "PWACSDKDOHSSQD-IUTFFREVSA-N") AnnotationAssertion( "348.43820") AnnotationAssertion( "348.18378") AnnotationAssertion( "Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1cccc(\\C=C\\C(O)=O)n1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87848-99-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:87848-99-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:82") AnnotationAssertion( "KEGG:D02760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1355745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1715267") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18968530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1970907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22936420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23047471") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24813276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2569998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2569999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2570000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2570001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2570003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2574054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2859204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2901993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2906886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6149965") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7860231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8630717") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6739893") AnnotationAssertion( "Wikipedia:Acrivastine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "BW 825C") AnnotationAssertion(Annotation( "ChemIDplus") "BW A825C") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acrivastina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acrivastine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "acrivastine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acrivastinum") AnnotationAssertion( "CHEBI:83168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acrivastine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lactate ester) AnnotationAssertion( "Any carboxylic ester resulting from the formal condensation of the carboxy group of lactic acid with the hydroxy group of an alcohol or phenol.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5O3R") AnnotationAssertion( "89.070") AnnotationAssertion( "89.02387") AnnotationAssertion( "C(C(O*)=O)(O)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropanoate ester") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropanoate esters") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropionate ester") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxypropionate esters") AnnotationAssertion(Annotation( "ChEBI") "lactate esters") AnnotationAssertion( "CHEBI:83219") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lactate ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-erythro-N-acylsphingosine) AnnotationAssertion( "A sphingolipid comprising an unspecified fatty acyl group attached to the nitrogen of L-erythro-sphingosine.") AnnotationAssertion( "0") AnnotationAssertion( "C19H36NO3R") AnnotationAssertion( "326.495") AnnotationAssertion( "326.26952") AnnotationAssertion( "CCCCCCCCCCCCC\\C=C\\[C@H](O)[C@@H](CO)NC([*])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:8567691") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-N-acylsphing-4-enine") AnnotationAssertion(Annotation( "UniProt") "L-erythro-N-acylsphing-4-enine") AnnotationAssertion(Annotation( "ChEBI") "L-erythro-ceramide") AnnotationAssertion( "CHEBI:83223") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-erythro-N-acylsphingosine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-alpha-amino acid residue) AnnotationAssertion( "An alpha-amino-acid residue derived from an L-alpha-amino acid.") AnnotationAssertion( "0") AnnotationAssertion( "C2H2NOR") AnnotationAssertion( "56.04340") AnnotationAssertion( "56.01364") AnnotationAssertion( "[*][C@H](N-*)C(-*)=O") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-amino acid residue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-alpha-amino acid residues") AnnotationAssertion(Annotation( "UniProt") "an L-alpha amino acid residue") AnnotationAssertion( "CHEBI:83228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alpha-amino acid residue") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Polythiazide) AnnotationAssertion( "0") AnnotationAssertion( "C11H13ClF3N3O4S3") AnnotationAssertion( "InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)") AnnotationAssertion( "CYLWJCABXYDINA-UHFFFAOYSA-N") AnnotationAssertion( "439.885") AnnotationAssertion( "438.97088") AnnotationAssertion( "CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:346-18-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2228") AnnotationAssertion( "HMDB:HMDB0015419") AnnotationAssertion( "KEGG:C07766") AnnotationAssertion( "KEGG:D00657") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polythiazide") AnnotationAssertion(Annotation( "UniProt") "polythiazide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "drenusil") AnnotationAssertion(Annotation( "DrugCentral") "nephril") AnnotationAssertion(Annotation( "DrugCentral") "renese") AnnotationAssertion( "CHEBI:8327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Polythiazide") SubClassOf( ) # Class: (N-acylsphingoid) AnnotationAssertion( "A ceramide consisting of an undefined sphingoid base linked to an undefined fatty acid via an amide bond.") AnnotationAssertion( "0") AnnotationAssertion( "C4H7NO3R2") AnnotationAssertion( "117.103") AnnotationAssertion( "117.04259") AnnotationAssertion( "OC[C@H](NC([*])=O)[C@H](O)[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "N-acyl-D-erythro-sphingoid base") AnnotationAssertion(Annotation( "ChEBI") "N-acylsphingoids") AnnotationAssertion(Annotation( "UniProt") "an N-acyl-sphingoid base") AnnotationAssertion( "CHEBI:83273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylsphingoid") SubClassOf( ) # Class: (orexin receptor antagonist) AnnotationAssertion( "An antagonist that binds to and deactivates orexin receptors.") AnnotationAssertion( "Wikipedia:Orexin_antagonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "orexin receptor antagonists") AnnotationAssertion( "CHEBI:83296") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orexin receptor antagonist") SubClassOf( ) # Class: (olodaterol(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary hydroxy group of olodaterol") AnnotationAssertion( "+1") AnnotationAssertion( "C21H27N2O5") AnnotationAssertion( "InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/t18-/m0/s1") AnnotationAssertion( "COUYJEVMBVSIHV-SFHVURJKSA-O") AnnotationAssertion( "387.44890") AnnotationAssertion( "387.19145") AnnotationAssertion( "COc1ccc(CC(C)(C)[NH2+]C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]-1-(4-methoxyphenyl)-2-methylpropan-2-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83312") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olodaterol(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protease-activated receptor-1 antagonist) AnnotationAssertion( "An antagonist at the protease-activated receptor-1.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20655904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25777282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35349275") AnnotationAssertion( "Wikipedia:Coagulation_factor_II_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PAR-1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "PAR-1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "PAR-1 receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "PAR-1 receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "PAR1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "PAR1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II (thrombin) receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II (thrombin) receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II thrombin receptor antagonist") AnnotationAssertion(Annotation( "ChEBI") "coagulation factor II thrombin receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "protease activated receptor 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "protease activated receptor 1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "protease-activated receptor 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "protease-activated receptor 1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "protease-activated receptor-1 antagonists") AnnotationAssertion(Annotation( "ChEBI") "proteinase-activated receptor 1 antagonist") AnnotationAssertion(Annotation( "ChEBI") "proteinase-activated receptor 1 antagonists") AnnotationAssertion( "CHEBI:83313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protease-activated receptor-1 antagonist") SubClassOf( ) # Class: (vorapaxar(1+)) AnnotationAssertion( "A pyridinium ion obtained by protonation of the pyridine nitrogen in vorapaxar.") AnnotationAssertion( "+1") AnnotationAssertion( "C29H34FN2O4") AnnotationAssertion( "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/p+1/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1") AnnotationAssertion( "ZBGXUVOIWDMMJE-QHNZEKIYSA-O") AnnotationAssertion( "493.58910") AnnotationAssertion( "493.24971") AnnotationAssertion( "CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\\C=C\\c2ccc(c[nH+]2)-c2cccc(F)c2)C1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vorapaxar(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sterol biosynthesis inhibitor) AnnotationAssertion( "Any compound that inhibits the biosynthesis of any sterol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sterol biosynthesis inhibitors") AnnotationAssertion( "CHEBI:83317") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sterol biosynthesis inhibitor") SubClassOf( ) SubClassOf( ) # Class: (EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor) AnnotationAssertion( "An EC 1.3.1.* (oxidoreductase acting on donor CH-CH group, NAD(+) or NADP(+) as acceptor) inhibitor that interferes with the action of Delta(14)-sterol reductase (EC 1.3.1.70).") AnnotationAssertion( "Wikipedia:Delta14-sterol_reductase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol:NADP(+) Delta(14)-oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol:NADP(+) Delta(14)-oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "C-14 sterol reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "C-14 sterol reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Delta(14)-sterol reductase (EC 1.3.1.70) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Delta(14)-sterol reductase (EC 1.3.1.70) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Delta(14)-sterol reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Delta(14)-sterol reductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.70 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.3.1.70 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "sterol C14-reductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "sterol C14-reductase inhibitors") AnnotationAssertion( "CHEBI:83319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor") SubClassOf( ) # Class: (eprazinone(2+)) AnnotationAssertion( "An organic cation obtained by protonation of the two tertiary amino groups of eprazinone.") AnnotationAssertion( "+2") AnnotationAssertion( "C24H34N2O2") AnnotationAssertion( "InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3/p+2") AnnotationAssertion( "BSHWLCACYCVCJE-UHFFFAOYSA-P") AnnotationAssertion( "382.53790") AnnotationAssertion( "382.26093") AnnotationAssertion( "CCOC(C[NH+]1CC[NH+](CC(C)C(=O)c2ccccc2)CC1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-ethoxy-2-phenylethyl)-4-(2-methyl-3-oxo-3-phenylpropyl)piperazinediium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "eprazinone dication") AnnotationAssertion( "CHEBI:83323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eprazinone(2+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrazolone) AnnotationAssertion( "A member of the class of pyrazoles in which one of the carbons of the pyrazole ring is substituted by an oxo group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrazolones") AnnotationAssertion( "CHEBI:83328") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrazolone") SubClassOf( ) SubClassOf( ) # Class: (organosulfonic ester) AnnotationAssertion( "An ester resulting from the formal condensation of the hydroxy group of an alcohol, phenol, heteroarenol, or enol with an organosulfonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "O3SR2") AnnotationAssertion( "80.06300") AnnotationAssertion( "79.95681") AnnotationAssertion( "[*]S(=O)(=O)O[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organosulfonate ester") AnnotationAssertion(Annotation( "ChEBI") "organosulfonate esters") AnnotationAssertion(Annotation( "ChEBI") "organosulfonic esters") AnnotationAssertion( "CHEBI:83347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organosulfonic ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eliglustat(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino function of eliglustat.") AnnotationAssertion( "+1") AnnotationAssertion( "C23H37N2O4") AnnotationAssertion( "InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1") AnnotationAssertion( "FJZZPCZKBUKGGU-AUSIDOKSSA-O") AnnotationAssertion( "405.55030") AnnotationAssertion( "405.27478") AnnotationAssertion( "CCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@H](O)c1ccc2OCCOc2c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-2-(octanoylamino)propyl]pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83355") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eliglustat(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (marine xenobiotic metabolite) AnnotationAssertion( "Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "marine xenobiotic metabolites") AnnotationAssertion( "CHEBI:83399") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "marine xenobiotic metabolite") SubClassOf( ) SubClassOf( ) # Class: (monochlorobenzenes) AnnotationAssertion( "Any member of the class of chlorobenzenes containing a mono- or poly-substituted benzene ring in which only one substituent is chlorine.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83403") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monochlorobenzenes") SubClassOf( ) # Class: (alpha-amino acid ester(1+)) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the amino group of any alpha-amino acid ester; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C2H4NO2R2") AnnotationAssertion( "74.059") AnnotationAssertion( "74.02420") AnnotationAssertion( "[NH3+]C([*])C(=O)O[*]") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-8569") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alpha-amino acid ester cation") AnnotationAssertion(Annotation( "UniProt") "an alpha-amino acid ester") AnnotationAssertion( "CHEBI:83410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino acid ester(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alkyl sulfate(1-)) AnnotationAssertion( "An organosulfate oxoanion obtained by deprotonation of the sulfo group of any alkyl sulfate; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "O4SR") AnnotationAssertion( "96.064") AnnotationAssertion( "95.95173") AnnotationAssertion( "[O-]S(=O)(=O)O[*]") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Organo-Sulfates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkyl sulfate anion") AnnotationAssertion(Annotation( "UniProt") "an alkyl sulfate") AnnotationAssertion( "CHEBI:83414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkyl sulfate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium iodide) AnnotationAssertion( "A metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals.") AnnotationAssertion( "0") AnnotationAssertion( "IK") AnnotationAssertion( "K.I") AnnotationAssertion( "InChI=1S/HI.K/h1H;/q;+1/p-1") AnnotationAssertion( "NLKNQRATVPKPDG-UHFFFAOYSA-M") AnnotationAssertion( "166.00277") AnnotationAssertion( "165.86818") AnnotationAssertion( "[K+].[I-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7681-11-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7681-11-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7681-11-0") AnnotationAssertion( "KEGG:C08219") AnnotationAssertion( "KEGG:D01016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11004629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15206581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23475155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23793210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24044784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24635765") AnnotationAssertion( "PPDB:1529") AnnotationAssertion( "Wikipedia:Potassium_Iodide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Potassium iodide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "potassium iodide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "KI") AnnotationAssertion(Annotation( "ChEBI") "Kaliumiodid") AnnotationAssertion( "CHEBI:8346") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium iodide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Povidone-iodine) AnnotationAssertion( "(C6H9NO)n(I2)x") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:25655-41-8") AnnotationAssertion( "KEGG:C08043") AnnotationAssertion( "KEGG:D00863") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Povidone-iodine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Polyvinylpyrrolidone-iodine complex") AnnotationAssertion( "CHEBI:8347") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Povidone-iodine") SubClassOf( ) # Class: (climbazole) AnnotationAssertion( "A racemate composed of equimolar amounts of (R)- and (S)-climbazole. It is a topically applied antifungal agent used to treat human fungal skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17ClN2O2") AnnotationAssertion( "292.761") AnnotationAssertion( "292.09786") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38083-17-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11552297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11824557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18950734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21272039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23542433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23958691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23982925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24811958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25794970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27378240") AnnotationAssertion( "Patent:DE102012203240") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:climbazole") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:618020") AnnotationAssertion( "Wikipedia:Climbazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "(RS)-1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one") AnnotationAssertion(Annotation( "ChEBI") "1-(p-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl -2-butanone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Climbazolum") AnnotationAssertion(Annotation( "ChEBI") "climbazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "climbazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "climbazole") AnnotationAssertion( "CHEBI:83499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "climbazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acesulfame) AnnotationAssertion( "A sulfamate ester that is 1,2,3-oxathiazin-4(3H)-one 2,2-dioxide substituted by a methyl group at position 6.") AnnotationAssertion( "0") AnnotationAssertion( "C4H5NO4S") AnnotationAssertion( "InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)") AnnotationAssertion( "YGCFIWIQZPHFLU-UHFFFAOYSA-N") AnnotationAssertion( "163.15200") AnnotationAssertion( "162.99393") AnnotationAssertion( "CC1=CC(=O)NS(=O)(=O)O1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:33665-90-6") AnnotationAssertion( "HMDB:HMDB0033585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25046375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25085815") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:510659") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acesulfamo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "acesulfamum") AnnotationAssertion( "CHEBI:83501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acesulfame") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (neotame) AnnotationAssertion( "A dipeptide composed of N-(3,3-dimethylbutyl)-L-aspartic acid and methyl L-phenylalanate units joined by a peptide linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C20H30N2O5") AnnotationAssertion( "InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1") AnnotationAssertion( "HLIAVLHNDJUHFG-HOTGVXAUSA-N") AnnotationAssertion( "378.46260") AnnotationAssertion( "378.21547") AnnotationAssertion( "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:165450-17-9") AnnotationAssertion( "HMDB:HMDB0034566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23595253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24612793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25216979") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8352678") AnnotationAssertion( "Wikipedia:Neotame") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-[N-(3,3-dimethylbutyl)-L-alpha-aspartyl]-L-phenylalanine methyl ester") AnnotationAssertion( "CHEBI:83503") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "neotame") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-desmethylvenlafaxine) AnnotationAssertion( "A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3") AnnotationAssertion( "KYYIDSXMWOZKMP-UHFFFAOYSA-N") AnnotationAssertion( "263.37520") AnnotationAssertion( "263.18853") AnnotationAssertion( "CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93413-62-8") AnnotationAssertion( "DrugBank:DB06700") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4380") AnnotationAssertion( "HMDB:HMDB0015646") AnnotationAssertion( "KEGG:D07793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24493333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24502274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24989434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25086830") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25188033") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4234613") AnnotationAssertion( "Wikipedia:Desvenlafaxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-[2-(dimethylamino)-1-(4-hydroxyphenyl)ethyl]cyclohexanol") AnnotationAssertion(Annotation( "ChEBI") "4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "desvenlafaxine") AnnotationAssertion( "CHEBI:83527") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-desmethylvenlafaxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (moclobemide) AnnotationAssertion( "A member of the class of benzamides that is benzamide substituted by a chloro group at position 4 and a 2-(morpholin-4-yl)ethyl group at the nitrogen atom. It acts as a reversible monoamine oxidase inhibitor and is used in the treatment of depression.") AnnotationAssertion( "0") AnnotationAssertion( "C13H17ClN2O2") AnnotationAssertion( "InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)") AnnotationAssertion( "YHXISWVBGDMDLQ-UHFFFAOYSA-N") AnnotationAssertion( "268.73900") AnnotationAssertion( "268.09786") AnnotationAssertion( "Clc1ccc(cc1)C(=O)NCCN1CCOCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:71320-77-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:71320-77-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:71320-77-9") AnnotationAssertion( "DrugBank:DB01171") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1825") AnnotationAssertion( "HMDB:HMDB0015302") AnnotationAssertion( "KEGG:D02561") AnnotationAssertion( "LINCS:LSM-5247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23616181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24859491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24863864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25335956") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:530974") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moclobemida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moclobemide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "moclobemidum") AnnotationAssertion( "CHEBI:83531") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "moclobemide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pralidoxime) AnnotationAssertion( "A pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2.") AnnotationAssertion( "+1") AnnotationAssertion( "C7H9N2O") AnnotationAssertion( "InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1") AnnotationAssertion( "JBKPUQTUERUYQE-UHFFFAOYSA-O") AnnotationAssertion( "137.15924") AnnotationAssertion( "137.07094") AnnotationAssertion( "C[n+]1ccccc1\\C=N\\O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1526531") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6735-59-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:6735-59-7") AnnotationAssertion( "DrugBank:DB00733") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2231") AnnotationAssertion( "HMDB:HMDB0014871") AnnotationAssertion( "KEGG:C07400") AnnotationAssertion( "LINCS:LSM-5708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24625936") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1526531") AnnotationAssertion( "Wikipedia:Pralidoxime") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pralidoxime") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-PAM") AnnotationAssertion(Annotation( "ChemIDplus") "Pralidoximum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pralidoxime") AnnotationAssertion( "CHEBI:8354") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pralidoxime") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pramipexole) AnnotationAssertion( "A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C10H17N3S") AnnotationAssertion( "InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1") AnnotationAssertion( "FASDKYOPVNHBLU-ZETCQYMHSA-N") AnnotationAssertion( "211.32820") AnnotationAssertion( "211.11432") AnnotationAssertion( "CCCN[C@H]1CCc2nc(N)sc2C1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6479326") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104632-26-0") AnnotationAssertion( "DrugBank:DB00413") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2233") AnnotationAssertion( "KEGG:D00559") AnnotationAssertion( "KEGG:D05575") AnnotationAssertion( "LINCS:LSM-5243") AnnotationAssertion( "Patent:EP186087") AnnotationAssertion( "Patent:US4886812") AnnotationAssertion( "Wikipedia:Pramipexole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Pramipexole") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pramipexol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pramipexole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pramipexole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pramipexolum") AnnotationAssertion( "CHEBI:8356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pramipexole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (long-chain alkane) AnnotationAssertion( "Any alkane having a chain length of at least 13 carbon atoms.") AnnotationAssertion( "0") AnnotationAssertion( "HR") AnnotationAssertion( "1.008") AnnotationAssertion( "1.00783") AnnotationAssertion( "*[H]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a long-chain alkane") AnnotationAssertion( "CHEBI:83563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "long-chain alkane") SubClassOf( ) # Class: ((trifluoromethyl)benzenes) AnnotationAssertion( "An organofluorine compound that is (trifluoromethyl)benzene and derivatives arising from substitution of one or more of the phenyl hydrogens.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83565") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(trifluoromethyl)benzenes") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pramocaine) AnnotationAssertion( "A member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO3") AnnotationAssertion( "InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3") AnnotationAssertion( "DQKXQSGTHWVTAD-UHFFFAOYSA-N") AnnotationAssertion( "293.40122") AnnotationAssertion( "293.19909") AnnotationAssertion( "CCCCOc1ccc(OCCCN2CCOCC2)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:239059") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:140-65-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:140-65-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:140-65-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3487") AnnotationAssertion( "KEGG:C07892") AnnotationAssertion( "KEGG:D08407") AnnotationAssertion( "LINCS:LSM-5573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17244091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24819289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8150879") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:239059") AnnotationAssertion( "Wikipedia:Pramocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[3-(4-butoxyphenoxy)propyl]morpholine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pramocaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pramoxine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "gamma-morpholinopropyl 4-n-butoxyphenyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-butoxyphenyl gamma-morpholinopropyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "pramocainum") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "proxazocain") AnnotationAssertion( "CHEBI:8357") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pramocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (monofluorobenzenes) AnnotationAssertion( "Any member of the class of fluorobenzenes containing a mono- or poly-substituted benzene ring carrying a single fluorine substitutent.") AnnotationAssertion(Annotation( "ChEBI") "monofluorobenzenes") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83575") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "monofluorobenzenes") SubClassOf( ) # Class: (trifluorobenzene) AnnotationAssertion( "Any member of the class of fluorobenzenes carrying three fluorine substituents at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "trifluorobenzenes") AnnotationAssertion( "CHEBI:83576") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trifluorobenzene") SubClassOf( ) # Class: (1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole) AnnotationAssertion( "A member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C24H20Cl2N2OS") AnnotationAssertion( "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2") AnnotationAssertion( "ZCJYUTQZBAIHBS-UHFFFAOYSA-N") AnnotationAssertion( "455.39900") AnnotationAssertion( "454.06734") AnnotationAssertion( "Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83602") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-fenticonazole) AnnotationAssertion( "A 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (S)-enantiomer of fenticonazole.") AnnotationAssertion( "0") AnnotationAssertion( "C24H20Cl2N2OS") AnnotationAssertion( "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m1/s1") AnnotationAssertion( "ZCJYUTQZBAIHBS-XMMPIXPASA-N") AnnotationAssertion( "455.39900") AnnotationAssertion( "454.06734") AnnotationAssertion( "Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22164967") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83603") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-fenticonazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-fenticonazole) AnnotationAssertion( "A 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole.") AnnotationAssertion( "0") AnnotationAssertion( "C24H20Cl2N2OS") AnnotationAssertion( "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m0/s1") AnnotationAssertion( "ZCJYUTQZBAIHBS-DEOSSOPVSA-N") AnnotationAssertion( "455.39900") AnnotationAssertion( "454.06734") AnnotationAssertion( "Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22164967") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-fenticonazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-fenticonazole(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole group of (R)-fenticonazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H21Cl2N2OS") AnnotationAssertion( "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m0/s1") AnnotationAssertion( "ZCJYUTQZBAIHBS-DEOSSOPVSA-O") AnnotationAssertion( "456.40700") AnnotationAssertion( "455.07462") AnnotationAssertion( "[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-fenticonazole cation") AnnotationAssertion( "CHEBI:83611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-fenticonazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-fenticonazole(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole group of (S)-fenticonazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H21Cl2N2OS") AnnotationAssertion( "InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/p+1/t24-/m1/s1") AnnotationAssertion( "ZCJYUTQZBAIHBS-XMMPIXPASA-O") AnnotationAssertion( "456.40700") AnnotationAssertion( "455.07462") AnnotationAssertion( "[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-fenticonazole cation") AnnotationAssertion( "CHEBI:83614") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-fenticonazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Prazepam) AnnotationAssertion( "0") AnnotationAssertion( "C19H17ClN2O") AnnotationAssertion( "InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2") AnnotationAssertion( "MWQCHHACWWAQLJ-UHFFFAOYSA-N") AnnotationAssertion( "324.805") AnnotationAssertion( "324.10294") AnnotationAssertion( "Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2955-38-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2240") AnnotationAssertion( "HMDB:HMDB0015527") AnnotationAssertion( "KEGG:C07366") AnnotationAssertion( "KEGG:D00470") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "prazene") AnnotationAssertion(Annotation( "DrugCentral") "sedapran") AnnotationAssertion(Annotation( "DrugCentral") "trepidan") AnnotationAssertion(Annotation( "DrugCentral") "verstran") AnnotationAssertion( "CHEBI:8362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Prazepam") SubClassOf( ) # Class: (N-acylammonia) AnnotationAssertion( "A carboxamide obtained by the formal condensation of the carboxy group of any carboxylic acid with ammonia.") AnnotationAssertion( "0") AnnotationAssertion( "CH2NOR") AnnotationAssertion( "44.033") AnnotationAssertion( "44.01364") AnnotationAssertion( "NC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a monocarboxylic acid amide") AnnotationAssertion( "CHEBI:83628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-acylammonia") SubClassOf( ) # Class: (tea tree oil) AnnotationAssertion( "An essential oil consisting of approximately one hundred hydrocarbon and terpenoid components obtained by steam distillation from the leaves and terminal branchlets of the tea tree, Melaleuca alternifolia; the yield of oil is typically 1-2% of wet plant material weight. The main components are 4-terpineol (40%), gamma-terpinene (23%), alpha-terpinene (10%), 1,8-cineole (5%), terpinolene (3%), and p-cymene (3%).") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68647-73-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16418522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24344857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24368704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24645715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24657576") AnnotationAssertion( "Wikipedia:Tea_tree_oil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Melaleuca alternifolia extract") AnnotationAssertion(Annotation( "ChEBI") "Melaleuca alternifolia oil") AnnotationAssertion(Annotation( "ChEBI") "Melaleuca extract") AnnotationAssertion(Annotation( "ChEBI") "Melaleuca oil") AnnotationAssertion(Annotation( "ChEBI") "TTO") AnnotationAssertion(Annotation( "ChEBI") "extract from Melaleuca alternifolia") AnnotationAssertion(Annotation( "ChEBI") "extract from tea tree") AnnotationAssertion(Annotation( "ChEBI") "tea tree extract") AnnotationAssertion( "CHEBI:83629") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tea tree oil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (essential oil) AnnotationAssertion( "A mixture that is a concentrated hydrophobic liquid containing volatile aroma compounds obtained from plants, commonly by distillation (particularly steam distillation), but also by solvent extraction, or by crushing of seeds or fruits in a press.") AnnotationAssertion( "Wikipedia:Essential_oil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aetherolea") AnnotationAssertion(Annotation( "ChEBI") "essential oils") AnnotationAssertion(Annotation( "ChEBI") "ethereal oil") AnnotationAssertion(Annotation( "ChEBI") "ethereal oils") AnnotationAssertion(Annotation( "ChEBI") "volatile oil") AnnotationAssertion(Annotation( "ChEBI") "volatile oils") AnnotationAssertion( "CHEBI:83630") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "essential oil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prazosin) AnnotationAssertion( "A member of the class of piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C19H21N5O4") AnnotationAssertion( "InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)") AnnotationAssertion( "IENZQIKPVFGBNW-UHFFFAOYSA-N") AnnotationAssertion( "383.40110") AnnotationAssertion( "383.15935") AnnotationAssertion( "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:768345") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19216-56-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:19216-56-9") AnnotationAssertion( "DrugBank:DB00457") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4209") AnnotationAssertion( "HMDB:HMDB0014600") AnnotationAssertion( "KEGG:C07368") AnnotationAssertion( "KEGG:D08411") AnnotationAssertion( "LINCS:LSM-3079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:GB1156973") AnnotationAssertion( "Patent:NL7206067") AnnotationAssertion( "Patent:US3511836") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:768345") AnnotationAssertion( "Wikipedia:Prazosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prazosin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prazosina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prazosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prazosinum") AnnotationAssertion( "CHEBI:8364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prazosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-isoconazole) AnnotationAssertion( "A 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m0/s1") AnnotationAssertion( "MPIPASJGOJYODL-SFHVURJKSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:20583120") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-isoconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole) AnnotationAssertion( "A member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2") AnnotationAssertion( "MPIPASJGOJYODL-UHFFFAOYSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1") AnnotationAssertion( "LINCS:LSM-6515") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-isoconazole) AnnotationAssertion( "A 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/t18-/m1/s1") AnnotationAssertion( "MPIPASJGOJYODL-GOSISDBHSA-N") AnnotationAssertion( "416.12900") AnnotationAssertion( "413.98602") AnnotationAssertion( "Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:20583119") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-isoconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-isoconazole(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole group of (S)-isoconazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H15Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/t18-/m1/s1") AnnotationAssertion( "MPIPASJGOJYODL-GOSISDBHSA-O") AnnotationAssertion( "417.13600") AnnotationAssertion( "414.99330") AnnotationAssertion( "[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-isoconazole cation") AnnotationAssertion( "CHEBI:83673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-isoconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-isoconazole(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole group of (R)-isoconazole.") AnnotationAssertion( "+1") AnnotationAssertion( "C18H15Cl4N2O") AnnotationAssertion( "InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2/p+1/t18-/m0/s1") AnnotationAssertion( "MPIPASJGOJYODL-SFHVURJKSA-O") AnnotationAssertion( "417.13600") AnnotationAssertion( "414.99330") AnnotationAssertion( "[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-isoconazole cation") AnnotationAssertion( "CHEBI:83674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-isoconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole) AnnotationAssertion( "A member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15Cl3N2OS") AnnotationAssertion( "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2") AnnotationAssertion( "JLGKQTAYUIMGRK-UHFFFAOYSA-N") AnnotationAssertion( "437.77000") AnnotationAssertion( "435.99707") AnnotationAssertion( "Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1") AnnotationAssertion( "LINCS:LSM-1938") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83682") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-sertaconazole) AnnotationAssertion( "A 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of sertaconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15Cl3N2OS") AnnotationAssertion( "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m1/s1") AnnotationAssertion( "JLGKQTAYUIMGRK-LJQANCHMSA-N") AnnotationAssertion( "437.77000") AnnotationAssertion( "435.99707") AnnotationAssertion( "Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2S)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83684") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-sertaconazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arasertaconazole) AnnotationAssertion( "A 1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the active R-enantiomer of sertaconazole and is used (as its nitrate salt) for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15Cl3N2OS") AnnotationAssertion( "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1") AnnotationAssertion( "JLGKQTAYUIMGRK-IBGZPJMESA-N") AnnotationAssertion( "437.77000") AnnotationAssertion( "435.99707") AnnotationAssertion( "Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:583057-48-1") AnnotationAssertion( "Patent:EP2436374") AnnotationAssertion( "Patent:WO2012041966") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11333066") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-sertaconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "arasertaconazol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "arasertaconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "arasertaconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "arasertaconazolum") AnnotationAssertion( "CHEBI:83685") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arasertaconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-sertaconazole(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole group of (S)-sertaconazole") AnnotationAssertion( "+1") AnnotationAssertion( "C20H16Cl3N2OS") AnnotationAssertion( "InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m1/s1") AnnotationAssertion( "JLGKQTAYUIMGRK-LJQANCHMSA-O") AnnotationAssertion( "438.77700") AnnotationAssertion( "437.00434") AnnotationAssertion( "[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-sertaconazole cation") AnnotationAssertion( "CHEBI:83698") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-sertaconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (arasertaconazole(1+)) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83699") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "arasertaconazole(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one) AnnotationAssertion( "A ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17ClN2O2") AnnotationAssertion( "InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3") AnnotationAssertion( "OWEGWHBOCFMBLP-UHFFFAOYSA-N") AnnotationAssertion( "292.761") AnnotationAssertion( "292.09786") AnnotationAssertion( "C(C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C") AnnotationAssertion( "PPDB:2454") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83719") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-climbazole) AnnotationAssertion( "The (R)-enantiomer of 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17ClN2O2") AnnotationAssertion( "InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m1/s1") AnnotationAssertion( "OWEGWHBOCFMBLP-CQSZACIVSA-N") AnnotationAssertion( "292.761") AnnotationAssertion( "292.09786") AnnotationAssertion( "C(C(=O)[C@H](N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R)-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-climbazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-climbazole) AnnotationAssertion( "The (S)-enantiomer of 1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one.") AnnotationAssertion( "0") AnnotationAssertion( "C15H17ClN2O2") AnnotationAssertion( "InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m0/s1") AnnotationAssertion( "OWEGWHBOCFMBLP-AWEZNQCLSA-N") AnnotationAssertion( "292.761") AnnotationAssertion( "292.09786") AnnotationAssertion( "C(C(=O)[C@@H](N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83722") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-climbazole") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sterol demethylation inhibitor) AnnotationAssertion( "A sterol biosynthesis inhibitor that acts by inhibiting the C14 demethylation step within fungal steroid biosynthesis.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sterol demethylation inhibitors") AnnotationAssertion( "CHEBI:83734") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sterol demethylation inhibitor") SubClassOf( ) SubClassOf( ) # Class: (olaparib) AnnotationAssertion( "A member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H23FN4O3") AnnotationAssertion( "InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)") AnnotationAssertion( "FDLYAMZZIXQODN-UHFFFAOYSA-N") AnnotationAssertion( "434.46280") AnnotationAssertion( "434.17542") AnnotationAssertion( "Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:763113-22-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:763113-22-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4907") AnnotationAssertion( "KEGG:D09730") AnnotationAssertion( "LINCS:LSM-1145") AnnotationAssertion( "PDBeChem:09L") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:18800822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22454224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24038812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24356813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24534203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24577941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24694947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24700236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24817481") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24826054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24827126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25025963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25072752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25139258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25218906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25275045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25404465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25483710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25531448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25566684") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25573533") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12051534") AnnotationAssertion( "Wikipedia:Olaparib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "AZD-2281") AnnotationAssertion(Annotation( "SUBMITTER") "AZD2281") AnnotationAssertion(Annotation( "SUBMITTER") "KU59436") AnnotationAssertion(Annotation( "SUBMITTER") Annotation( ) "Lynparza") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "olaparib") AnnotationAssertion( "CHEBI:83766") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "olaparib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prednisolone) AnnotationAssertion( "A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone.") AnnotationAssertion( "0") AnnotationAssertion( "C21H28O5") AnnotationAssertion( "InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "OIGNJSKKLXVSLS-VWUMJDOOSA-N") AnnotationAssertion( "360.44400") AnnotationAssertion( "360.19367") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1354103") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-24-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-24-8") AnnotationAssertion( "DrugBank:DB00860") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2245") AnnotationAssertion( "HMDB:HMDB0014998") AnnotationAssertion( "KEGG:C07369") AnnotationAssertion( "KEGG:D00472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11294518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23625982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24392764") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1354103") AnnotationAssertion( "VSDB:1848") AnnotationAssertion( "Wikipedia:Prednisolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol") AnnotationAssertion(Annotation( "ChemIDplus") "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1)-dehydrocortisol") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1)-dehydrohydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1)-hydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") "hydroretrocortine") AnnotationAssertion(Annotation( "ChemIDplus") "metacortandralone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisolona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisolone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prednisolone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisolonum") AnnotationAssertion( "CHEBI:8378") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prednisolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonstructural protein 5A inhibitor) AnnotationAssertion( "Any inhibitor of nonstructural protein 5A.") AnnotationAssertion( "Wikipedia:NS5A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "HCV non-structural protein 5A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HCV non-structural protein 5A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NS5A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NS5A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "NS5A replication complex inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NS5A replication complex inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonstructural protein 5A inhibitors") AnnotationAssertion( "CHEBI:83799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonstructural protein 5A inhibitor") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (daclatasvir(2+)) AnnotationAssertion( "An organic cation obtained by protonation of the imidazole groups of daclatasvir.") AnnotationAssertion( "+2") AnnotationAssertion( "C40H52N8O6") AnnotationAssertion( "InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/p+2/t31-,32-,33-,34-/m0/s1") AnnotationAssertion( "FKRSSPOQAMALKA-CUPIEXAXSA-P") AnnotationAssertion( "740.88980") AnnotationAssertion( "740.39988") AnnotationAssertion( "[H+].[H+].COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "daclatasvir cation") AnnotationAssertion( "CHEBI:83801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "daclatasvir(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one) AnnotationAssertion( "A member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27FN4O3") AnnotationAssertion( "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3") AnnotationAssertion( "PMXMIIMHBWHSKN-UHFFFAOYSA-N") AnnotationAssertion( "426.48390") AnnotationAssertion( "426.20672") AnnotationAssertion( "Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-paliperidone) AnnotationAssertion( "A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one that is the (S)-enantiomer of paliperidone.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27FN4O3") AnnotationAssertion( "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m0/s1") AnnotationAssertion( "PMXMIIMHBWHSKN-IBGZPJMESA-N") AnnotationAssertion( "426.48390") AnnotationAssertion( "426.20672") AnnotationAssertion( "Cc1nc2[C@@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24179044") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9S)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-paliperidone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-paliperidone) AnnotationAssertion( "A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one that is the (R)-enantiomer of paliperidone.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27FN4O3") AnnotationAssertion( "InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1") AnnotationAssertion( "PMXMIIMHBWHSKN-LJQANCHMSA-N") AnnotationAssertion( "426.48390") AnnotationAssertion( "426.20672") AnnotationAssertion( "Cc1nc2[C@H](O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14642853") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9R)-3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:83806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-paliperidone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proteinogenic amino acid derivative) AnnotationAssertion( "Any derivative of a proteinogenic amino acid resulting from reaction at an amino group, carboxy group, or a side-chain functional group, or from the replacement of any hydrogen by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical amino acid derivative") AnnotationAssertion(Annotation( "ChEBI") "canonical amino acid derivatives") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid derivative") AnnotationAssertion(Annotation( "ChEBI") "canonical amino-acid derivatives") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino acid derivatives") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid derivative") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino-acid derivatives") AnnotationAssertion( "CHEBI:83811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteinogenic amino acid derivative") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (non-proteinogenic amino acid derivative) AnnotationAssertion( "Any derivative of a non-proteinogenic amino acid resulting from reaction at an amino group or carboxy group, or from the replacement of any hydrogen by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino acid derivative") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino-acid derivatives") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic amino-acid derivatives") AnnotationAssertion( "CHEBI:83812") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-proteinogenic amino acid derivative") SubClassOf( ) # Class: (proteinogenic amino acid) AnnotationAssertion( "Any of the 23 alpha-amino acids that are precursors to proteins, and are incorporated into proteins during translation. The group includes the 20 amino acids encoded by the nuclear genes of eukaryotes together with selenocysteine, pyrrolysine, and N-formylmethionine. Apart from glycine, which is non-chiral, all have L configuration.") AnnotationAssertion( "Wikipedia:Proteinogenic_amino_acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "canonical amino acid") AnnotationAssertion(Annotation( "ChEBI") "canonical amino acids") AnnotationAssertion(Annotation( "ChEBI") "proteinogenic amino acids") AnnotationAssertion( "CHEBI:83813") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proteinogenic amino acid") SubClassOf( ) # Class: (morphinane-like compound) AnnotationAssertion( "Any organonitrogen heterocyclic compound based on a morphinan skeleton. These are synthetic or semi-synthetic compounds that resemble the morphinane (opioid) alkaloids in their pharmacological effects.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "morphinane-like compopunds") AnnotationAssertion( "CHEBI:83818") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morphinane-like compound") SubClassOf( ) # Class: (prednisone) AnnotationAssertion( "A synthetic glucocorticoid drug that is particularly effective as an immunosuppressant, and affects virtually all of the immune system. Prednisone is a prodrug that is converted by the liver into prednisolone (a beta-hydroxy group instead of the oxo group at position 11), which is the active drug and also a steroid.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26O5") AnnotationAssertion( "InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "XOFYZVNMUHMLCC-ZPOLXVRWSA-N") AnnotationAssertion( "358.42810") AnnotationAssertion( "358.17802") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2065301") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53-03-2") AnnotationAssertion( "DrugBank:DB00635") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2253") AnnotationAssertion( "KEGG:C07370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10438974") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15859934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18971570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23093541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23395281") AnnotationAssertion( "Patent:US2579479") AnnotationAssertion( "Patent:US2837464") AnnotationAssertion( "Patent:US2897216") AnnotationAssertion( "Patent:US3134718") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2065301") AnnotationAssertion( "Wikipedia:Prednisone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17,21-dihydroxypregna-1,4-diene-3,11,20-trione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Dehydrocortisone") AnnotationAssertion(Annotation( "ChemIDplus") "1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione") AnnotationAssertion(Annotation( "ChemIDplus") "17,21-Dihydroxypregna-1,4-diene-3,11,20-trione") AnnotationAssertion(Annotation( "ChEBI") "Dehydrocortisone") AnnotationAssertion(Annotation( "ChEBI") "prednison") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "prednisone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prednisonum") AnnotationAssertion( "CHEBI:8382") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prednisone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (non-proteinogenic amino acid) AnnotationAssertion( "Any amino-acid that is not naturally encoded in the genetic code of any organism.") AnnotationAssertion( "Wikipedia:Non-proteinogenic_amino_acids") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino acid") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino acids") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino-acid") AnnotationAssertion(Annotation( "ChEBI") "non-canonical amino-acids") AnnotationAssertion(Annotation( "ChEBI") "non-coded amino acid") AnnotationAssertion(Annotation( "ChEBI") "non-coded amino acids") AnnotationAssertion(Annotation( "ChEBI") "non-coded amino-acid") AnnotationAssertion(Annotation( "ChEBI") "non-coded amino-acids") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic amino acids") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic amino-acid") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic amino-acids") AnnotationAssertion( "CHEBI:83820") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-proteinogenic amino acid") SubClassOf( ) # Class: (amino acid derivative) AnnotationAssertion( "Any derivative of an amino acid resulting from reaction at an amino group, carboxy group, side-chain functional group, or from the replacement of any hydrogen by a heteroatom. The definition normally excludes peptides containing amino acid residues.") AnnotationAssertion( "CHEBI:25359") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amino acid derivatives") AnnotationAssertion(Annotation( "ChEBI") "modified amino acids") AnnotationAssertion( "CHEBI:83821") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino acid derivative") SubClassOf( ) # Class: (non-proteinogenic L-alpha-amino acid) AnnotationAssertion( "Any L-alpha-amino acid which is not a member of the group of 23 proteinogenic amino acids.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic L-alpha-amino acids") AnnotationAssertion( "CHEBI:83822") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-proteinogenic L-alpha-amino acid") SubClassOf( ) SubClassOf( ) # Class: (L-cysteine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from the formal reaction of L-cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of L-cysteine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-cysteine derivatives") AnnotationAssertion( "CHEBI:83824") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-cysteine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pregnane) AnnotationAssertion( "0") AnnotationAssertion( "C21H36") AnnotationAssertion( "InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1") AnnotationAssertion( "JWMFYGXQPXQEEM-WZBAXQLOSA-N") AnnotationAssertion( "288.51054") AnnotationAssertion( "288.28170") AnnotationAssertion( "[H][C@]1(CC)CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02030000") AnnotationAssertion( "Wikipedia:Pregnane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pregnane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pregnane") SubClassOf( ) # Class: (cationic sphingoid) AnnotationAssertion( "An organic cation obtained by protonation of the amino function of any sphingoid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cationic sphingoids") AnnotationAssertion(Annotation( "ChEBI") "sphingoid cation") AnnotationAssertion(Annotation( "ChEBI") "sphingoid cations") AnnotationAssertion( "CHEBI:83876") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cationic sphingoid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (non-proteinogenic alpha-amino acid) AnnotationAssertion( "Any alpha-amino acid which is not a member of the group of 23 proteinogenic amino acids.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic alpha-amino acids") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic alpha-amino-acid") AnnotationAssertion(Annotation( "ChEBI") "non-proteinogenic alpha-amino-acids") AnnotationAssertion( "CHEBI:83925") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "non-proteinogenic alpha-amino acid") SubClassOf( ) SubClassOf( ) # Class: (L-alanine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-alanine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-alanine derivatives") AnnotationAssertion( "CHEBI:83943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-alanine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-saturated fatty acid anion) AnnotationAssertion( "A fatty acid anion obtained by deprotonation of the carboxy group of any 2-saturated fatty acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2O2R") AnnotationAssertion( "58.036") AnnotationAssertion( "58.00548") AnnotationAssertion( "[O-]C(=O)C[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-saturated fatty acid anion") AnnotationAssertion(Annotation( "UniProt") "a 1,2-saturated fatty acid") AnnotationAssertion( "CHEBI:83955") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-saturated fatty acid anion") SubClassOf( ) # Class: (L-arginine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-arginine at the amino group, the carboxy group, or the guanidyl group, or from the replacement of any hydrogen of L-arginine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-arginine derivatives") AnnotationAssertion( "CHEBI:83965") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-arginine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Prenylamine) AnnotationAssertion( "0") AnnotationAssertion( "C24H27N") AnnotationAssertion( "InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3") AnnotationAssertion( "IFFPICMESYHZPQ-UHFFFAOYSA-N") AnnotationAssertion( "329.479") AnnotationAssertion( "329.21435") AnnotationAssertion( "CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion( "CHEBI:94320") AnnotationAssertion(Annotation( "DrugCentral") "CAS:390-64-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:390-64-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2261") AnnotationAssertion( "KEGG:D02383") AnnotationAssertion( "LINCS:LSM-4963") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prenylamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "DL-Prenylamine") AnnotationAssertion(Annotation( "DrugCentral") "prenylamine lactate") AnnotationAssertion( "CHEBI:8397") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Prenylamine") SubClassOf( ) # Class: (cardiac glycoside) AnnotationAssertion( "Steroid lactones containing sugar residues that act on the contractile force of the cardiac muscles.") AnnotationAssertion( "Wikipedia:Cardiac_glycoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cardiac glycosides") AnnotationAssertion( "CHEBI:83970") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cardiac glycoside") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-methyl fatty acid anion) AnnotationAssertion( "A methyl-branched fatty acid anion obtained by deprotonation of the carboxy group of any 2-methyl fatty acid; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H4O2R") AnnotationAssertion( "72.063") AnnotationAssertion( "72.02113") AnnotationAssertion( "CC([*])C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "SUBMITTER") "2-methyl fatty acid(1-)") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-branched fatty acid anion") AnnotationAssertion(Annotation( "ChEBI") "2-methyl-branched fatty acid(1-)") AnnotationAssertion(Annotation( "UniProt") "a 2-methyl fatty acid") AnnotationAssertion( "CHEBI:83976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-methyl fatty acid anion") SubClassOf( ) # Class: (L-aspartic acid derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-aspartic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen of L-aspartic acid by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-aspartic acid derivatives") AnnotationAssertion( "CHEBI:83978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-aspartic acid derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-glutamic acid derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-glutamic acid at the amino group or either of the carboxy groups, or from the replacement of any hydrogen of L-glutamic acid by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-glutamic acid derivatives") AnnotationAssertion( "CHEBI:83982") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamic acid derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-glutamic acid derivative) AnnotationAssertion( "A non-proteinogenic amino acid derivative resulting from the formal reaction of D-glutamic acid at the amino group or either carboxy group, or from the replacement of any hydrogen of D-glutamic acid by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-glutamic acid derivatives") AnnotationAssertion( "CHEBI:83983") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-glutamic acid derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prilocaine) AnnotationAssertion( "An amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic.") AnnotationAssertion( "0") AnnotationAssertion( "C13H20N2O") AnnotationAssertion( "InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)") AnnotationAssertion( "MVFGUOIZUNYYSO-UHFFFAOYSA-N") AnnotationAssertion( "220.31070") AnnotationAssertion( "220.15756") AnnotationAssertion( "CCCNC(C)C(=O)Nc1ccccc1C") AnnotationAssertion( "CHEBI:308749") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2108498") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:721-50-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:721-50-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:721-50-6") AnnotationAssertion( "DrugBank:DB00750") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2265") AnnotationAssertion( "KEGG:C07531") AnnotationAssertion( "KEGG:D00553") AnnotationAssertion( "LINCS:LSM-5078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26049614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26199764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26356490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion( "Patent:GB839943") AnnotationAssertion( "Patent:US3160662") AnnotationAssertion( "Wikipedia:Prilocaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-methylphenyl)-N(2)-propylalaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Propylamino)-o-propionotoluidide") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methyl-alpha-propylaminopropionanilide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-Methylphenyl)-2-(propylamino)propanamide") AnnotationAssertion(Annotation( "ChemIDplus") "Propitocaine") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-n-Propylamino-2-methylpropionanilide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Methyl-2-propylaminopropionanilide") AnnotationAssertion(Annotation( "ChemIDplus") "o-Methyl-alpha-propylaminopropionanilide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prilocaina") AnnotationAssertion(Annotation( "ChEBI") "prilocaine base") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prilocainum") AnnotationAssertion( "CHEBI:8404") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prilocaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primaquine) AnnotationAssertion( "An N-substituted diamine that is pentane-1,4-diamine substituted by a 6-methoxyquinolin-8-yl group at the N(4) position. It is a drug used in the treatment of malaria and Pneumocystis pneumonia.") AnnotationAssertion( "0") AnnotationAssertion( "C15H21N3O") AnnotationAssertion( "InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3") AnnotationAssertion( "INDBQLZJXZLFIT-UHFFFAOYSA-N") AnnotationAssertion( "259.34670") AnnotationAssertion( "259.16846") AnnotationAssertion( "COc1cc(NC(C)CCCN)c2ncccc2c1") AnnotationAssertion( "CHEBI:110389") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:19337") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:90-34-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:90-34-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:90-34-6") AnnotationAssertion( "DrugBank:DB01087") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2266") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:751542") AnnotationAssertion( "HMDB:HMDB0015219") AnnotationAssertion( "KEGG:C07627") AnnotationAssertion( "KEGG:D08420") AnnotationAssertion( "LINCS:LSM-1649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10928454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11303037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12036132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14917959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15494911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16537060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17253504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18930565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19114311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2210868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28279180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28289025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8920977") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19337") AnnotationAssertion( "Wikipedia:Primaquine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(4)-(6-methoxyquinolin-8-yl)pentane-1,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-Methoxy-8-(4-amino-1-methylbutylamino)quinoline") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline") AnnotationAssertion(Annotation( "ChemIDplus") "8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline") AnnotationAssertion(Annotation( "DrugBank") "Neo-Quipenyl") AnnotationAssertion(Annotation( "DrugBank") "Primachin") AnnotationAssertion(Annotation( "ChemIDplus") "Primachinum") AnnotationAssertion(Annotation( "ChemIDplus") "Primaquin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "primaquina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "primaquine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "primaquinum") AnnotationAssertion( "CHEBI:8405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primaquine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trabectedin) AnnotationAssertion( "A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C39H43N3O11S") AnnotationAssertion( "InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1") AnnotationAssertion( "PKVRCIRHQMSYJX-AIFWHQITSA-N") AnnotationAssertion( "761.83700") AnnotationAssertion( "761.26183") AnnotationAssertion( "COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:114899-77-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:114899-77-3") AnnotationAssertion( "DrugBank:DB05109") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4633") AnnotationAssertion( "HMDB:HMDB0015609") AnnotationAssertion( "KEGG:C16875") AnnotationAssertion( "KEGG:D06199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18728699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21403840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21499557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23149213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24001124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24277455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24662672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24692579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24696229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24707261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24755886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24756367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24803896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24844217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24917554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24941346") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24982387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25048043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25048044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25050069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25076252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25100135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25209722") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25263179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25273374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25479910") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7617615") AnnotationAssertion( "Wikipedia:Trabectedin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "ET-743") AnnotationAssertion(Annotation( "HMDB") "ET743") AnnotationAssertion(Annotation( "ChemIDplus") "Ect 743") AnnotationAssertion(Annotation( "HMDB") "Ecteinascidin") AnnotationAssertion(Annotation( "DrugBank") "Ecteinascidin 743") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Yondelis") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "trabectedin") AnnotationAssertion( "CHEBI:84050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trabectedin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pentose phosphate) AnnotationAssertion( "Any phospho sugar that is the phosphate derivative of pentose.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pentose phosphates") AnnotationAssertion( "CHEBI:84055") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentose phosphate") SubClassOf( ) SubClassOf( ) # Class: (human urinary metabolite) AnnotationAssertion( "Any metabolite (endogenous or exogenous) found in human urine samples.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "human urinary metabolites") AnnotationAssertion( "CHEBI:84087") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "human urinary metabolite") SubClassOf( ) # Class: (antazoline) AnnotationAssertion( "A member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19N3") AnnotationAssertion( "InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)") AnnotationAssertion( "REYFJDPCWQRWAA-UHFFFAOYSA-N") AnnotationAssertion( "265.35290") AnnotationAssertion( "265.15790") AnnotationAssertion( "C(N(Cc1ccccc1)c1ccccc1)C1=NCCN1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91-75-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:91-75-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:91-75-8") AnnotationAssertion( "DrugBank:DB08799") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:224") AnnotationAssertion( "HMDB:HMDB0015689") AnnotationAssertion( "KEGG:D07458") AnnotationAssertion( "LINCS:LSM-6023") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1180129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16394564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22967497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23669609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23847054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23990192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3793827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5792228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:712601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7199833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9145778") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:233924") AnnotationAssertion( "Wikipedia:Antazoline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N-Benzylanilinomethyl)-2-imidazoline") AnnotationAssertion(Annotation( "ChemIDplus") "2-(N-Phenyl-N-benzylaminomethyl)imidazoline") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-Dihydro-N-phenyl-N-phenylmethyl-1H-imidazole-2-methanamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "antazolina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "antazoline") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "antazoline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "antazolinum") AnnotationAssertion( "CHEBI:84115") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antazoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triprolidine) AnnotationAssertion( "An N-alkylpyrrolidine that is acrivastine in which the pyridine ring is lacking the propenoic acid substituent. It is a sedating antihistamine that is used (generally as the monohydrochloride monohydrate) for the relief of the symptoms of uticaria, rhinitis, and various pruritic skin disorders.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+") AnnotationAssertion( "CBEQULMOCCWAQT-WOJGMQOQSA-N") AnnotationAssertion( "278.39140") AnnotationAssertion( "278.17830") AnnotationAssertion( "Cc1ccc(cc1)C(=C/CN1CCCC1)\\c1ccccn1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:486-12-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:486-12-4") AnnotationAssertion( "DrugBank:DB00427") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2763") AnnotationAssertion( "HMDB:HMDB0014571") AnnotationAssertion( "KEGG:D08648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1362947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1362948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3944383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6509877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7258744") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8529817") AnnotationAssertion( "Patent:US2712020") AnnotationAssertion( "Patent:US2712023") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:87215") AnnotationAssertion( "Wikipedia:Triprolidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(E)-2-[3-(1-pyrrolidinyl)-1-p-toluenepropenyl]pyridine") AnnotationAssertion(Annotation( "ChemIDplus") "trans-1-(2-pyridyl)-3-pyrrolidino-1-p-tolylprop-1-ene") AnnotationAssertion(Annotation( "ChemIDplus") "trans-1-(4-methylphenyl)-1-(2-pyridyl)-3-pyrrolidinoprop-1-ene") AnnotationAssertion(Annotation( "ChemIDplus") "trans-2-(3-(1-pyrrolidinyl)-1-p-tolylpropenyl)pyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tripolidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triprolidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "triprolidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triprolidinum") AnnotationAssertion( "CHEBI:84116") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triprolidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triprolidine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H23N2") AnnotationAssertion( "InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/p+1/b18-11+") AnnotationAssertion( "CBEQULMOCCWAQT-WOJGMQOQSA-O") AnnotationAssertion( "279.39880") AnnotationAssertion( "279.18558") AnnotationAssertion( "Cc1ccc(cc1)C(=C/C[NH+]1CCCC1)\\c1ccccn1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(2E)-3-(4-methylphenyl)-3-(pyridin-2-yl)prop-2-en-1-yl]pyrrolidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:84117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triprolidine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (primidone) AnnotationAssertion( "A pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N2O2") AnnotationAssertion( "InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)") AnnotationAssertion( "DQMZLTXERSFNPB-UHFFFAOYSA-N") AnnotationAssertion( "218.25180") AnnotationAssertion( "218.10553") AnnotationAssertion( "CCC1(C(=O)NCNC1=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125-33-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:125-33-7") AnnotationAssertion( "DrugBank:DB00794") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2267") AnnotationAssertion( "HMDB:HMDB0014932") AnnotationAssertion( "KEGG:C07371") AnnotationAssertion( "KEGG:D00474") AnnotationAssertion( "LINCS:LSM-2700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10716065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17253477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24712318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24812533") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:218034") AnnotationAssertion( "Wikipedia:Primidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-ethyl-5-phenyldihydropyrimidine-4,6(1H,5H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-deoxyphenobarbital") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "primidona") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "primidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "primidonum") AnnotationAssertion( "CHEBI:8412") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "primidone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-tyrosine derivative) AnnotationAssertion( "A non-proteinogenic amino acid derivative resulting from reaction of D-tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of D-tyrosine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-tyrosine derivatives") AnnotationAssertion( "CHEBI:84124") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-tyrosine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-valine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-valine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-valine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-valine derivatives") AnnotationAssertion( "CHEBI:84129") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-valine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-serine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-serine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-serine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-serine derivatives") AnnotationAssertion( "CHEBI:84135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-serine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (myo-inositol phosphate(2-)) AnnotationAssertion( "An inositol phosphate oxoanion resulting from the removal of both of the protons from the phosphate group of a myo-inositol monophosphate.") AnnotationAssertion( "-2") AnnotationAssertion( "C6H11O9P") AnnotationAssertion( "258.12100") AnnotationAssertion( "258.01407") AnnotationAssertion( "MetaCyc:Myo-inositol-monophosphates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a myo-inositol phosphate") AnnotationAssertion(Annotation( "ChEBI") "a myo-inositol phosphate (2-)") AnnotationAssertion( "CHEBI:84139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "myo-inositol phosphate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (D-phenylalanine derivative) AnnotationAssertion( "A non-proteinogenic amino acid derivative resulting from reaction of D-phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of D-phenylalanine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-phenylalanine derivatives") AnnotationAssertion( "CHEBI:84143") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-phenylalanine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-phenylalanine derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of L-phenylalanine by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-phenylalanine derivatives") AnnotationAssertion( "CHEBI:84144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-phenylalanine derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sennosides) AnnotationAssertion( "A class of beta-D-glucosides of reductively-coupled dimers of hydroxyanthraquinones found particularly in senna (Cassia augustifolia) and rhubarb (Rheum rhabarbarum).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1438037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16915828") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22384059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3163424") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3285363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3368516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3368519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8234447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8717178") AnnotationAssertion( "Patent:GB804232") AnnotationAssertion( "Patent:US3517269") AnnotationAssertion( "Wikipedia:Senna_glycoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "senna glycosides") AnnotationAssertion( "CHEBI:84154") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sennosides") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pristinamycin IA) AnnotationAssertion( "A cyclodepsipeptide that is (together with pristinamycin IIA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus.") AnnotationAssertion( "0") AnnotationAssertion( "C45H54N8O10") AnnotationAssertion( "InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1") AnnotationAssertion( "YGXCETJZBDTKRY-DZCVGBHJSA-N") AnnotationAssertion( "866.95790") AnnotationAssertion( "866.39629") AnnotationAssertion( "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3131-03-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:3131-03-1") AnnotationAssertion( "KEGG:C11615") AnnotationAssertion( "KNApSAcK:C00018680") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:78387") AnnotationAssertion( "Wikipedia:Pristinamycin_IA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-{[4-(dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pristinamycin IA") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1") AnnotationAssertion(Annotation( "KNApSAcK") "Antibiotic PA 114B") AnnotationAssertion(Annotation( "KNApSAcK") "Antibiotic PA 114B1") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mikamycin B") AnnotationAssertion(Annotation( "KNApSAcK") "Mikamycin B") AnnotationAssertion(Annotation( "KNApSAcK") "NSC 92554") AnnotationAssertion(Annotation( "ChemIDplus") "Ostreogrycin B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Streptogramin B") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vernamycin B alpha") AnnotationAssertion( "CHEBI:8417") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pristinamycin IA") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (L-proline derivative) AnnotationAssertion( "A proteinogenic amino acid derivative resulting from reaction of L-proline at the amino group or the carboxy group, or from the replacement of any hydrogen of L-proline by a heteroatom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "L-proline derivatives") AnnotationAssertion( "CHEBI:84186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-proline derivative") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxytryptophan) AnnotationAssertion( "A hydroxy-amino acid that is tryptophan substituted by at least one hydroxy group at unspecified position.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxytryptophans") AnnotationAssertion( "CHEBI:84194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxytryptophan") SubClassOf( ) SubClassOf( ) # Class: (N,N-dimethylacetamide) AnnotationAssertion( "A member of the class of acetamides that is acetamide in which the hydrogens attached to the N atom have been replaced by two methyl groups respectively. Metabolite observed in cancer metabolism.") AnnotationAssertion( "0") AnnotationAssertion( "C4H9NO") AnnotationAssertion( "InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3") AnnotationAssertion( "FXHOOIRPVKKKFG-UHFFFAOYSA-N") AnnotationAssertion( "87.12040") AnnotationAssertion( "87.06841") AnnotationAssertion( "CN(C)C(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-19-5") AnnotationAssertion( "KEGG:C20339") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25518943") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1737614") AnnotationAssertion( "Wikipedia:Dimethylacetamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethylacetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dimethylacetamide") AnnotationAssertion( "CHEBI:84254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N,N-dimethylacetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (probenecid) AnnotationAssertion( "A sulfonamide in which the nitrogen of 4-sulfamoylbenzoic acid is substituted with two propyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C13H19NO4S") AnnotationAssertion( "InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)") AnnotationAssertion( "DBABZHXKTCFAPX-UHFFFAOYSA-N") AnnotationAssertion( "285.35900") AnnotationAssertion( "285.10348") AnnotationAssertion( "CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2815775") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-66-9") AnnotationAssertion( "DrugBank:DB01032") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2268") AnnotationAssertion( "KEGG:C07372") AnnotationAssertion( "KEGG:D00475") AnnotationAssertion( "LINCS:LSM-4140") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21861129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21938493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22321288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22561103") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22582566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22681402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22854641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23129053") AnnotationAssertion(Annotation( "Europe PMC") "PMID:509935") AnnotationAssertion( "Patent:US2608507") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2815775") AnnotationAssertion( "Wikipedia:Probenecid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(dipropylsulfamoyl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-((Dipropylamino)sulfonyl)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Di-n-propylsulfamoyl)benzoesaeure") AnnotationAssertion(Annotation( "ChemIDplus") "4-(N,N-Dipropylsulfamoyl)benzoesaeure") AnnotationAssertion(Annotation( "DrugBank") "Probenecid Acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-(Dipropylsulfamoyl)benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "probenecid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "probenecida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "probenecide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "probenecidum") AnnotationAssertion( "CHEBI:8426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "probenecid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isopropyl palmitate) AnnotationAssertion( "A fatty acid ester obtained by the formal condensation of carboxy group of palmitic acid with propan-2-ol. Metabolite observed in cancer metabolism.") AnnotationAssertion( "0") AnnotationAssertion( "C19H38O2") AnnotationAssertion( "InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3") AnnotationAssertion( "XUGNVMKQXJXZCD-UHFFFAOYSA-N") AnnotationAssertion( "298.50380") AnnotationAssertion( "298.28718") AnnotationAssertion( "CCCCCCCCCCCCCCCC(=O)OC(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:142-91-6") AnnotationAssertion( "HMDB:HMDB0035474") AnnotationAssertion( "KEGG:D04632") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA07010675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25272650") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25518943") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1786567") AnnotationAssertion( "Wikipedia:Isopropyl_palmitate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-yl hexadecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-methylethyl hexadecanoate") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl hexadecanoate") AnnotationAssertion(Annotation( "ChemIDplus") "isopropyl n-hexadecanoate") AnnotationAssertion(Annotation( "ChEBI") "palmitic acid isopropyl ester") AnnotationAssertion( "CHEBI:84262") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isopropyl palmitate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 3.5.1.19 (nicotinamidase) inhibitor) AnnotationAssertion( "An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the action of nicotinamidase (EC 3.5.1.19).") AnnotationAssertion( "Wikipedia:Nicotinamidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.19 (nicotinamidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.19 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 3.5.1.19 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "YNDase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "YNDase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nicotinamidase (EC 3.5.1.19) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nicotinamidase (EC 3.5.1.19) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nicotinamidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nicotinamidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide amidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide amidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide amidohydrolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide amidohydrolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide deaminase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nicotinamide deaminase inhibitors") AnnotationAssertion( "CHEBI:84264") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 3.5.1.19 (nicotinamidase) inhibitor") SubClassOf( ) # Class: (probucol) AnnotationAssertion( "A dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood.") AnnotationAssertion( "0") AnnotationAssertion( "C31H48O2S2") AnnotationAssertion( "InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3") AnnotationAssertion( "FYPMFJGVHOHGLL-UHFFFAOYSA-N") AnnotationAssertion( "516.84200") AnnotationAssertion( "516.30957") AnnotationAssertion( "CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:23288-49-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23288-49-5") AnnotationAssertion( "DrugBank:DB01599") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2269") AnnotationAssertion( "HMDB:HMDB0015537") AnnotationAssertion( "KEGG:C07373") AnnotationAssertion( "KEGG:D00476") AnnotationAssertion( "LINCS:LSM-3617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22305809") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23107872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23167559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23334712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23363981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23378294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23443157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23741215") AnnotationAssertion( "Patent:CN101423484") AnnotationAssertion( "Patent:CN101455842") AnnotationAssertion( "Patent:CN102973535") AnnotationAssertion( "Patent:FR1561853") AnnotationAssertion( "Patent:US3576883") AnnotationAssertion( "Patent:US3862332") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2026253") AnnotationAssertion( "Wikipedia:Probucol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-(propane-2,2-diyldisulfanediyl)bis(2,6-di-tert-butylphenol)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol)") AnnotationAssertion(Annotation( "HMDB") "Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole") AnnotationAssertion(Annotation( "ChemIDplus") "Biphenabid") AnnotationAssertion(Annotation( "ChemIDplus") "Bisbid") AnnotationAssertion(Annotation( "ChemIDplus") "Bisphenabid") AnnotationAssertion(Annotation( "ChEBI") "DH-581") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lesterol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Lorelco") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Lurselle") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Serterol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Superlipid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "probucol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "probucolum") AnnotationAssertion( "CHEBI:8427") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "probucol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl phenyl(piperidin-2-yl)acetate) AnnotationAssertion( "A amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19NO2") AnnotationAssertion( "InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3") AnnotationAssertion( "DUGOZIWVEXMGBE-UHFFFAOYSA-N") AnnotationAssertion( "233.30620") AnnotationAssertion( "233.14158") AnnotationAssertion( "COC(=O)C(C1CCCCN1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl phenyl(piperidin-2-yl)acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-phenyl-2-piperidineacetic acid methyl ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methyl alpha-phenyl-alpha-(2-piperidyl)acetate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methyl alpha-phenyl-alpha-2-piperidinylacetate") AnnotationAssertion(Annotation( "ChemIDplus") "methyl phenidylacetate") AnnotationAssertion(Annotation( "ChemIDplus") "methylphenidan") AnnotationAssertion( "CHEBI:84276") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl phenyl(piperidin-2-yl)acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (procainamide) AnnotationAssertion( "A benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias.") AnnotationAssertion( "0") AnnotationAssertion( "C13H21N3O") AnnotationAssertion( "InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)") AnnotationAssertion( "REQCZEXYDRLIBE-UHFFFAOYSA-N") AnnotationAssertion( "235.32546") AnnotationAssertion( "235.16846") AnnotationAssertion( "CCN(CC)CCNC(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2214285") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-06-9") AnnotationAssertion( "DrugBank:DB01035") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2270") AnnotationAssertion( "KEGG:C07401") AnnotationAssertion( "KEGG:D08421") AnnotationAssertion( "LINCS:LSM-3681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16230360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2494958") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29276243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29494946") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2214285") AnnotationAssertion( "Wikipedia:Procainamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-[2-(diethylamino)ethyl]benzamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Procainamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Biocoryl") AnnotationAssertion(Annotation( "ChemIDplus") "p-Amino-N-(2-diethylaminoethyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "p-Aminobenzoic diethylaminoethylamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procainamida") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "procainamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procainamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procainamidum") AnnotationAssertion( "CHEBI:8428") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procainamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic sulfur anion) AnnotationAssertion( "An organic anion in which the charge resides on a sulfur atom.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic sulfur anions") AnnotationAssertion( "CHEBI:84291") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic sulfur anion") SubClassOf( ) SubClassOf( ) # Class: (dithiocarbamate anions) AnnotationAssertion( "Any organic sulfur anion resulting from the removal of a proton from any N-substituted dithiocarbamic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "CNS2R2") AnnotationAssertion( "90.14800") AnnotationAssertion( "89.94722") AnnotationAssertion( "[S-]C(=S)N([*])[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:84292") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dithiocarbamate anions") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dimethyldithiocarbamate) AnnotationAssertion( "A member of the class of dithiocarbamate anions resulting from the removal of the proton from the dithiocarbamic acid moiety of dimethyldithiocarbamic acid. The major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C3H6NS2") AnnotationAssertion( "InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/p-1") AnnotationAssertion( "MZGNSEAPZQGJRB-UHFFFAOYSA-M") AnnotationAssertion( "120.21700") AnnotationAssertion( "119.99472") AnnotationAssertion( "CN(C)C([S-])=S") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dimethyldithiocarbamic acid anion") AnnotationAssertion(Annotation( "ChEBI") "dimethyldithiocarbamic acid(1-)") AnnotationAssertion( "CHEBI:84293") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dimethyldithiocarbamate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (procaine) AnnotationAssertion( "A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C13H20N2O2") AnnotationAssertion( "InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3") AnnotationAssertion( "MFDFERRIHVXMIY-UHFFFAOYSA-N") AnnotationAssertion( "236.31010") AnnotationAssertion( "236.15248") AnnotationAssertion( "CCN(CC)CCOC(=O)c1ccc(N)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:913480") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:59-46-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:59-46-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:59-46-1") AnnotationAssertion( "DrugBank:DB00721") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2271") AnnotationAssertion( "HMDB:HMDB0014859") AnnotationAssertion( "KEGG:C07375") AnnotationAssertion( "KEGG:D08422") AnnotationAssertion( "LINCS:LSM-5396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12941824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15687733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19669330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19885602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23254173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23600203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23718080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23962059") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24005047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6784593") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:913480") AnnotationAssertion( "Wikipedia:Procaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(diethylamino)ethyl 4-aminobenzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Procaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Diethylaminoethyl p-aminobenzoate") AnnotationAssertion(Annotation( "ChEBI") "4-aminobenzoic acid 2-diethylaminoethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Vitamin H3") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(diethylamino)ethyl 4-aminobenzoate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-(diethylamino)ethyl p-aminobenzoate") AnnotationAssertion(Annotation( "ChEBI") "novocaine") AnnotationAssertion(Annotation( "ChemIDplus") "p-Aminobenzoic acid 2-diethylaminoethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procainum") AnnotationAssertion( "CHEBI:8430") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procaine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prochlorperazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24ClN3S") AnnotationAssertion( "InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3") AnnotationAssertion( "WIKYUJGCLQQFNW-UHFFFAOYSA-N") AnnotationAssertion( "373.94300") AnnotationAssertion( "373.13795") AnnotationAssertion( "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1") AnnotationAssertion( "CHEBI:59073") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:48537") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-38-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-38-8") AnnotationAssertion( "DrugBank:DB00433") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2274") AnnotationAssertion( "HMDB:HMDB0014577") AnnotationAssertion( "KEGG:C07403") AnnotationAssertion( "KEGG:D00493") AnnotationAssertion( "LINCS:LSM-2436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13808146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4891872") AnnotationAssertion( "Patent:FR1167627") AnnotationAssertion( "Patent:GB780193") AnnotationAssertion( "Patent:US2902484") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:48537") AnnotationAssertion( "Wikipedia:Prochlorperazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prochlorperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "Prochlorperazin") AnnotationAssertion(Annotation( "ChemIDplus") "Prochlorpermazine") AnnotationAssertion(Annotation( "ChemIDplus") "Prochlorpromazine") AnnotationAssertion(Annotation( "ChemIDplus") "Procloperazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "prochlorperazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "prochlorperazinum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "proclorperazina") AnnotationAssertion( "CHEBI:8435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prochlorperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (acarbose(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H44NO18") AnnotationAssertion( "InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/p+1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1") AnnotationAssertion( "XUFXOAAUWZOOIT-UGEKTDRHSA-O") AnnotationAssertion( "646.61220") AnnotationAssertion( "646.25529") AnnotationAssertion( "C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]azaniumyl}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "acarbose") AnnotationAssertion( "CHEBI:84363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "acarbose(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sphingoid base(1+)) AnnotationAssertion( "A cationic sphingoid obtained by protonation of the amino group of any 2-amino-1,3-dihydroxysphingoid base.") AnnotationAssertion( "+1") AnnotationAssertion( "C3H9NO2R") AnnotationAssertion( "91.10850") AnnotationAssertion( "91.06333") AnnotationAssertion( "[NH3+][C@@H](CO)[C@H](O)[*]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-amino-1,3-dihydroxysphingoid base(1+)") AnnotationAssertion(Annotation( "UniProt") "a sphingoid base") AnnotationAssertion( "CHEBI:84410") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sphingoid base(1+)") SubClassOf( ) SubClassOf( ) # Class: (procyclidine) AnnotationAssertion( "A tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C19H29NO") AnnotationAssertion( "InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2") AnnotationAssertion( "WYDUSKDSKCASEF-UHFFFAOYSA-N") AnnotationAssertion( "287.43970") AnnotationAssertion( "287.22491") AnnotationAssertion( "OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88563") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-37-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-37-2") AnnotationAssertion( "DrugBank:DB00387") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2276") AnnotationAssertion( "HMDB:HMDB0014531") AnnotationAssertion( "KEGG:C07378") AnnotationAssertion( "KEGG:D08425") AnnotationAssertion( "LINCS:LSM-4396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2878700") AnnotationAssertion( "Patent:US2826590") AnnotationAssertion( "Patent:US2891890") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:88563") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Procyclidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol") AnnotationAssertion(Annotation( "ChemIDplus") "Tricyclamol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "prociclidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "procyclidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "procyclidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "procyclidinum") AnnotationAssertion( "CHEBI:8448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "procyclidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (varenicline) AnnotationAssertion( "An organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking.") AnnotationAssertion( "0") AnnotationAssertion( "C13H13N3") AnnotationAssertion( "InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+") AnnotationAssertion( "JQSHBVHOMNKWFT-DTORHVGOSA-N") AnnotationAssertion( "211.26240") AnnotationAssertion( "211.11095") AnnotationAssertion( "C1[C@H]2CNC[C@@H]1c1cc3nccnc3cc21") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:249296-44-4") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:249296-44-4") AnnotationAssertion( "DrugBank:DB01273") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2808") AnnotationAssertion( "HMDB:HMDB0015398") AnnotationAssertion( "KEGG:D08669") AnnotationAssertion( "LINCS:LSM-5358") AnnotationAssertion( "PDBeChem:QMR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24406270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24652107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24763764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24856597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24906297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24949564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25062287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25145377") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25331778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25352081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25410148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25449275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25462656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25475645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25485645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25497715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25572451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25588294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25616031") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10668886") AnnotationAssertion( "Wikipedia:Varenicline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vareniclina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "varenicline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "varenicline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vareniclinum") AnnotationAssertion( "CHEBI:84500") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "varenicline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (varenicline(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino group of varenicline.") AnnotationAssertion( "+1") AnnotationAssertion( "C13H14N3") AnnotationAssertion( "InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/p+1") AnnotationAssertion( "JQSHBVHOMNKWFT-UHFFFAOYSA-O") AnnotationAssertion( "212.26980") AnnotationAssertion( "212.11822") AnnotationAssertion( "C1C2C[NH2+]CC1c1cc3nccnc3cc21") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxalin-8-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "varenicline cation") AnnotationAssertion( "CHEBI:84508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "varenicline(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,6-diaminoacridine) AnnotationAssertion( "An aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds.") AnnotationAssertion( "0") AnnotationAssertion( "C13H11N3") AnnotationAssertion( "InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2") AnnotationAssertion( "WDVSHHCDHLJJJR-UHFFFAOYSA-N") AnnotationAssertion( "209.24650") AnnotationAssertion( "209.09530") AnnotationAssertion( "Nc1ccc2cc3ccc(N)cc3nc2c1") AnnotationAssertion( "CHEBI:44910") AnnotationAssertion( "CHEBI:45272") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:166050") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-62-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:92-62-6") AnnotationAssertion( "DrugBank:DB01123") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2277") AnnotationAssertion( "KEGG:C11181") AnnotationAssertion( "PDBeChem:PRL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11960666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20178341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21435875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2242050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22555876") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22978751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6987510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7009393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8579793") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:166050") AnnotationAssertion( "Wikipedia:Proflavine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "acridine-3,6-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,8-Diaminoacridine") AnnotationAssertion(Annotation( "ChEBI") "3,6-acridinediamine") AnnotationAssertion(Annotation( "ChemIDplus") "Proflavin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proflavina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "proflavine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "proflavine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proflavinum") AnnotationAssertion( "CHEBI:8452") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,6-diaminoacridine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (proguanil) AnnotationAssertion( "A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16ClN5") AnnotationAssertion( "InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)") AnnotationAssertion( "SSOLNOMRVKKSON-UHFFFAOYSA-N") AnnotationAssertion( "253.73100") AnnotationAssertion( "253.10942") AnnotationAssertion( "CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2811599") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:500-92-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:500-92-5") AnnotationAssertion( "DrugBank:DB01131") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2282") AnnotationAssertion( "HMDB:HMDB0015263") AnnotationAssertion( "KEGG:C07631") AnnotationAssertion( "KEGG:D08428") AnnotationAssertion( "LINCS:LSM-2618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10348748") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10848923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15504827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8866915") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2811599") AnnotationAssertion( "Wikipedia:Proguanil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-chlorophenyl)-N'-(propan-2-yl)imidodicarbonimidic diamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(p-chlorophenyl)-5-isopropylbiguanide") AnnotationAssertion(Annotation( "ChemIDplus") "Chlorguanide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Chloroguanide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proguanil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "proguanilum") AnnotationAssertion( "CHEBI:8455") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "proguanil") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rifamycin SV(1-)) AnnotationAssertion( "A phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C37H46NO12") AnnotationAssertion( "InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1") AnnotationAssertion( "HJYYPODYNSCCOU-ODRIEIDWSA-M") AnnotationAssertion( "696.76120") AnnotationAssertion( "696.30255") AnnotationAssertion( "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-10236") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12623077") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "rifamycin SV") AnnotationAssertion( "CHEBI:84571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rifamycin SV(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,3-saturated fatty aldehyde) AnnotationAssertion( "Any fatty aldehyde that is saturated at positions 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H5OR") AnnotationAssertion( "57.07120") AnnotationAssertion( "57.03404") AnnotationAssertion( "[*]CCC=O") AnnotationAssertion(Annotation( "UniProt") "2,3-saturated fatty aldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:84587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-saturated fatty aldehyde") SubClassOf( ) # Class: (promazine) AnnotationAssertion( "A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2S") AnnotationAssertion( "InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3") AnnotationAssertion( "ZGUGWUXLJSTTMA-UHFFFAOYSA-N") AnnotationAssertion( "284.42018") AnnotationAssertion( "284.13472") AnnotationAssertion( "CN(C)CCCN1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:244925") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-40-2") AnnotationAssertion( "DrugBank:DB00420") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2284") AnnotationAssertion( "HMDB:HMDB0014564") AnnotationAssertion( "KEGG:C07379") AnnotationAssertion( "KEGG:D08430") AnnotationAssertion( "LINCS:LSM-2137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18423639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19306624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion( "Patent:US2519886") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:244925") AnnotationAssertion( "Wikipedia:Promazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-3-(10H-phenothiazin-10-yl)propan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Promazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-(Dimethylamino)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(3-Dimethylaminopropyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-Dimethylamino-1-methylethyl thiodiphenylamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "promazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "promazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "promazinum") AnnotationAssertion( "CHEBI:8459") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "promazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (promethazine) AnnotationAssertion( "A tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2S") AnnotationAssertion( "InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3") AnnotationAssertion( "PWWVAXIEGOYWEE-UHFFFAOYSA-N") AnnotationAssertion( "284.42018") AnnotationAssertion( "284.13472") AnnotationAssertion( "CC(CN1c2ccccc2Sc2ccccc12)N(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:88554") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-87-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60-87-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:60-87-7") AnnotationAssertion( "DrugBank:DB01069") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2286") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:337077") AnnotationAssertion( "HMDB:HMDB0015202") AnnotationAssertion( "KEGG:C07404") AnnotationAssertion( "KEGG:D00494") AnnotationAssertion( "LINCS:LSM-4440") AnnotationAssertion( "Patent:US2530451") AnnotationAssertion( "Patent:US2607773") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:88554") AnnotationAssertion( "Wikipedia:Promethazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Promethazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "10-(2-Dimethylaminopropyl)phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10-[2-(dimethylamino)propyl]phenothiazine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2'-dimethylamino-2'-methyl)ethylphenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "proazamine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "prometazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "promethazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "promethazinum") AnnotationAssertion( "CHEBI:8461") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "promethazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (desferrioxamine B(3-)) AnnotationAssertion( "A hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B") AnnotationAssertion( "-3") AnnotationAssertion( "C25H45N6O8") AnnotationAssertion( "InChI=1S/C25H45N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h2-20,26H2,1H3,(H,27,33)(H,28,34)/q-3") AnnotationAssertion( "ZTZKLNOYBOAHJQ-UHFFFAOYSA-N") AnnotationAssertion( "557.66180") AnnotationAssertion( "557.33153") AnnotationAssertion( "CC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCNC(=O)CCC(=O)N([O-])CCCCCN") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[acetyl(27-amino-11,22-dioxido-7,10,18,21-tetraoxo-6,11,17,22-tetraazaheptacos-1-yl)amino]oxidanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:84700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "desferrioxamine B(3-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (algal metabolite) AnnotationAssertion( "Any eukaryotic metabolite produced during a metabolic reaction in algae including unicellular organisms like chlorella and diatoms to multicellular organisms like giant kelps and brown algae.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "algal metabolites") AnnotationAssertion( "CHEBI:84735") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "algal metabolite") SubClassOf( ) # Class: (amikacin(4+)) AnnotationAssertion( "An organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3.") AnnotationAssertion( "+4") AnnotationAssertion( "C22H47N5O13") AnnotationAssertion( "InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+4/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1") AnnotationAssertion( "LKCWBDHBTVXHDL-RMDFUYIESA-R") AnnotationAssertion( "589.63210") AnnotationAssertion( "589.31484") AnnotationAssertion( "[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4-azaniumyl-3-[(6-azaniumyl-6-deoxy-alpha-D-glucopyranosyl)oxy]-6-{[(2S)-4-azaniumyl-2-hydroxybutanoyl]amino}-2-hydroxycyclohexyl 3-azaniumyl-3-deoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:84739") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amikacin(4+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amiloride(1+)) AnnotationAssertion( "An organic cation obtained by protonation of amiloride.") AnnotationAssertion( "+1") AnnotationAssertion( "C6H9ClN7O") AnnotationAssertion( "InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1") AnnotationAssertion( "XSDQTOBWRPYKKA-UHFFFAOYSA-O") AnnotationAssertion( "230.63400") AnnotationAssertion( "230.05516") AnnotationAssertion( "[H+].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amiloride cation") AnnotationAssertion( "CHEBI:84745") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amiloride(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor) AnnotationAssertion( "An EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor that interferes with the action of arylamine N-acetyltransferase (EC 2.3.1.5).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18642144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21204000") AnnotationAssertion( "Wikipedia:Arylamine_N-acetyltransferase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-naphthylamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "2-naphthylamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "4-aminobiphenyl N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "4-aminobiphenyl N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.3.1.5 inhibitora") AnnotationAssertion(Annotation( "ChEBI") "N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl CoA-arylamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl CoA-arylamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:arylamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "acetyl-CoA:arylamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arylamine N-acetyltransferase (EC 2.3.1.5) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arylamine N-acetyltransferase (EC 2.3.1.5) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arylamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arylamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arylamine acetylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arylamine acetylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "arylamine acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "arylamine acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "beta-naphthylamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "beta-naphthylamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "indoleamine N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "indoleamine N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-aminosalicylate N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-aminosalicylate N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serotonin N-acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serotonin N-acetyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "serotonin acetyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "serotonin acetyltransferase inhibitors") AnnotationAssertion( "CHEBI:84799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor") SubClassOf( ) # Class: (EC 2.4.1.1 (glycogen phosphorylase) inhibitor) AnnotationAssertion( "Any EC 2.4.1.* (hexosyltransferase) inhibitor that interferes with the action of glycogen phosphorylase (EC 2.4.1.1).") AnnotationAssertion( "Wikipedia:Glycogen_phosphorylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(1->4)-alpha-D-glucan:phosphate alpha-D-glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "(1->4)-alpha-D-glucan:phosphate alpha-D-glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-D-glucan:phosphate alpha-D-glucosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-D-glucan:phosphate alpha-D-glucosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-glucan phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1,4-alpha-glucan phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.1 (glycogen phosphorylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucan phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "alpha-glucan phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amylopectin phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amylopectin phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "amylophosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "amylophosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucan phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucan phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glucosan phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glucosan phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycogen phosphorylase (EC 2.4.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycogen phosphorylase (EC 2.4.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "glycogen phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "glycogen phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "granulose phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "granulose phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "maltodextrin phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "maltodextrin phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "muscle phosphorylase a and b inhibitor") AnnotationAssertion(Annotation( "ChEBI") "muscle phosphorylase a and b inhibitors") AnnotationAssertion(Annotation( "ChEBI") "muscle phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "muscle phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "myophosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "myophosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "polyphosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "polyphosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "potato phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "potato phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "starch phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "starch phosphorylase inhibitors") AnnotationAssertion( "CHEBI:84800") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.1.1 (glycogen phosphorylase) inhibitor") SubClassOf( ) # Class: (EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor) AnnotationAssertion( "Any EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor that interferes with the action of inositol-trisphosphate 3-kinase (EC 2.7.1.127).") AnnotationAssertion( "Wikipedia:Inositol-trisphosphate_3-kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1D-myo-inositol-trisphosphate 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1D-myo-inositol-trisphosphate 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ATP:1D-myo-inositol-1,4,5-trisphosphate 3-phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:1D-myo-inositol-1,4,5-trisphosphate 3-phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.127 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.127 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IP3 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IP3 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IP3K inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IP3K inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Ins(1,4,5)P3 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Ins(1,4,5)P3 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol 1,4,5-trisphosphate 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol 1,4,5-trisphosphate 3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol-trisphosphate 3-kinase (EC 2.7.1.127) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol-trisphosphate 3-kinase (EC 2.7.1.127) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol-trisphosphate 3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol-trisphosphate 3-kinase inhibitors") AnnotationAssertion( "CHEBI:84801") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor") SubClassOf( ) # Class: (EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor) AnnotationAssertion( "Any EC 2.7.1.* (phosphotransferases with an alcohol group as acceptor) inhibitor that interferes with the action of inositol-polyphosphate multikinase (EC 2.7.1.151).") AnnotationAssertion( "Wikipedia:Inositol-polyphosphate_multikinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:1D-myo-inositol-1,4,5-trisphosphate 6-phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:1D-myo-inositol-1,4,5-trisphosphate 6-phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ArgRIII inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ArgRIII inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AtIpk2alpha inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AtIpk2alpha inhibitors") AnnotationAssertion(Annotation( "ChEBI") "AtIpk2beta inhibitor") AnnotationAssertion(Annotation( "ChEBI") "AtIpk2beta inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.151 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.1.151 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IP3/IP4 6-/3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IP3/IP4 6-/3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IP3/IP4 dual-specificity 6-/3-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IP3/IP4 dual-specificity 6-/3-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IpK2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IpK2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "IpmK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "IpmK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol polyphosphate 6-/3-/5-kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol polyphosphate 6-/3-/5-kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol-polyphosphate multikinase (EC 2.7.1.151) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol-polyphosphate multikinase (EC 2.7.1.151) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "inositol-polyphosphate multikinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "inositol-polyphosphate multikinase inhibitors") AnnotationAssertion( "CHEBI:84802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor") SubClassOf( ) # Class: (EC 2.7.4.* (phosphotransferases with a phosphate group as acceptor) inhibitor) AnnotationAssertion( "Any EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of any phosphotransferase with a phosphate group as acceptor (EC 2.7.4.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.* (phosphotransferases with a phosphate group as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phosphotransferases with a phosphate group as acceptor (EC 2.7.4.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phosphotransferases with a phosphate group as acceptor (EC 2.7.4.*) inhibitors") AnnotationAssertion( "CHEBI:84803") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.4.* (phosphotransferases with a phosphate group as acceptor) inhibitor") SubClassOf( ) # Class: (EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor) AnnotationAssertion( "Any EC 2.7.4.* (phosphotransferases with a phosphate group as acceptor) inhibitor that interferes with the action of nucleoside-diphosphate kinase (EC 2.7.4.6).") AnnotationAssertion( "Wikipedia:Nucleoside-diphosphate_kinase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ATP:nucleoside-diphosphate phosphotransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ATP:nucleoside-diphosphate phosphotransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.6 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.7.4.6 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "UDP kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "UDP kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 5'-diphosphate kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside 5'-diphosphate kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphate (UDP) kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphate (UDP) kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphokinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside diphosphokinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-diphosphate kinase (EC 2.7.4.6) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-diphosphate kinase (EC 2.7.4.6) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-diphosphate kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleoside-diphosphate kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nucleotide phosphate kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nucleotide phosphate kinase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphate kinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "uridine diphosphate kinase inhibitors") AnnotationAssertion( "CHEBI:84804") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor") SubClassOf( ) # Class: (Propantheline) AnnotationAssertion( "+1") AnnotationAssertion( "C23H30NO3") AnnotationAssertion( "InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1") AnnotationAssertion( "VVWYOYDLCMFIEM-UHFFFAOYSA-N") AnnotationAssertion( "368.490") AnnotationAssertion( "368.22202") AnnotationAssertion( "CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:298-50-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2293") AnnotationAssertion( "HMDB:HMDB0014920") AnnotationAssertion( "KEGG:C07506") AnnotationAssertion( "LINCS:LSM-5959") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propantheline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "probanthine") AnnotationAssertion(Annotation( "DrugCentral") "propantheline bromide") AnnotationAssertion(Annotation( "DrugCentral") "propanthelinium") AnnotationAssertion( "CHEBI:8481") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propantheline") SubClassOf( ) # Class: (1,2-di-octadecenoyl-sn-glycero-3-phosphocholine) AnnotationAssertion( "A phosphatidylcholine 36:2 in which the acyl group both at positions 1 and 2 is octadecenoyl with double bond at unspecified position.") AnnotationAssertion( "0") AnnotationAssertion( "C44H84NO8P") AnnotationAssertion( "786.1134") AnnotationAssertion( "785.59346") AnnotationAssertion( "[C@](COC(=O)*)(OC(=O)*)([H])COP(OCC[N+](C)(C)C)(=O)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "PC(18:1/18:1)") AnnotationAssertion( "CHEBI:84836") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1,2-di-octadecenoyl-sn-glycero-3-phosphocholine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Proparacaine) AnnotationAssertion( "0") AnnotationAssertion( "C16H26N2O3") AnnotationAssertion( "InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3") AnnotationAssertion( "KCLANYCVBBTKTO-UHFFFAOYSA-N") AnnotationAssertion( "294.390") AnnotationAssertion( "294.19434") AnnotationAssertion( "CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:499-67-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2294") AnnotationAssertion( "HMDB:HMDB0014945") AnnotationAssertion( "KEGG:C07383") AnnotationAssertion( "KEGG:D08448") AnnotationAssertion( "LINCS:LSM-3780") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Proparacaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Proxymetacaine") AnnotationAssertion(Annotation( "DrugCentral") "ophthaine") AnnotationAssertion(Annotation( "DrugCentral") "proparacaine HCl") AnnotationAssertion(Annotation( "DrugCentral") "proparacaine hydrochloride") AnnotationAssertion( "CHEBI:8485") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Proparacaine") SubClassOf( ) # Class: (ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate) AnnotationAssertion( "A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid with the hydroxy group of ethanol.") AnnotationAssertion( "0") AnnotationAssertion( "C22H34O2") AnnotationAssertion( "InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-") AnnotationAssertion( "SSQPWTVBQMWLSZ-AAQCHOMXSA-N") AnnotationAssertion( "330.512") AnnotationAssertion( "330.25588") AnnotationAssertion( "C(\\CC)=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC") AnnotationAssertion( "CHEBI:80366") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86227-47-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86227-47-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1413") AnnotationAssertion( "HMDB:HMDB0039530") AnnotationAssertion( "KEGG:C16184") AnnotationAssertion( "KEGG:D01892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22819432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22894624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23312052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23325450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23701295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23835245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23992935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24075771") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24259598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24516343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24760401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24973042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24977343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25028554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25428605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25471740") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25515964") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4811237") AnnotationAssertion( "Wikipedia:Ethyl_eicosapentaenoic_acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "(all-Z)-5,8,11,14,17-Eicosapentaenoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "AMR 101") AnnotationAssertion(Annotation( "ChemIDplus") "AMR101") AnnotationAssertion(Annotation( "ChEBI") "E-EPA") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "EPA ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "Eicosapentaenoic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epadel") AnnotationAssertion(Annotation( "HMDB") "Ethyl (all cis)-5,8,11,14,17-icosapentaenoate") AnnotationAssertion(Annotation( "HMDB") "Ethyl all-cis-5,8,11,14,17-icosapentaenoate") AnnotationAssertion(Annotation( "ChemIDplus") "Ethyl eicosapentaenoate") AnnotationAssertion(Annotation( "HMDB") "Ethyl icosapentate") AnnotationAssertion(Annotation( "ChemIDplus") "Icosapent ethyl") AnnotationAssertion(Annotation( "ChemIDplus") "Timnodonic acid ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vascepa") AnnotationAssertion(Annotation( "ChEBI") "all-cis-ethyl 5,8,11,14,17-icosapentaenoate") AnnotationAssertion(Annotation( "ChemIDplus") "cis-Eicosapentaenoic acid ethyl ester") AnnotationAssertion(Annotation( "ChEBI") "ethyl (5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoate") AnnotationAssertion(Annotation( "ChEBI") "ethyl (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "icosapent") AnnotationAssertion( "CHEBI:84883") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ethyl (5Z,8Z,11Z,14Z,17Z)-icosapentaenoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propiomazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine substituted by a 2-(dimethylamino)propyl group at nitrogen atom and a propanoyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C20H24N2OS") AnnotationAssertion( "InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3") AnnotationAssertion( "UVOIBTBFPOZKGP-UHFFFAOYSA-N") AnnotationAssertion( "340.48344") AnnotationAssertion( "340.16093") AnnotationAssertion( "CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:39712") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:362-29-8") AnnotationAssertion( "DrugBank:DB00777") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2298") AnnotationAssertion( "HMDB:HMDB0014915") AnnotationAssertion( "KEGG:C07405") AnnotationAssertion( "KEGG:D02361") AnnotationAssertion( "Patent:FR1176919") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:39712") AnnotationAssertion( "Wikipedia:Propiomazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(2-Dimethylaminopropyl)-2-propionylphenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Propionyl-10-dimethylaminoisopropylphenothiazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "propiomazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "propiomazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "propiomazinum") AnnotationAssertion( "CHEBI:8491") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propiomazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Propiverine) AnnotationAssertion( "0") AnnotationAssertion( "C23H29NO3") AnnotationAssertion( "InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3") AnnotationAssertion( "QPCVHQBVMYCJOM-UHFFFAOYSA-N") AnnotationAssertion( "367.482") AnnotationAssertion( "367.21474") AnnotationAssertion( "CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:60569-19-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2300") AnnotationAssertion( "HMDB:HMDB0041999") AnnotationAssertion( "KEGG:C07852") AnnotationAssertion( "KEGG:D08441") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propiverine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "propiverine HCl") AnnotationAssertion(Annotation( "DrugCentral") "propiverine hydrochloride") AnnotationAssertion( "CHEBI:8493") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Propiverine") SubClassOf( ) # Class: (propoxyphene) AnnotationAssertion( "A racemate of the (1R,2R)- and (1S,2R)- diastereoisomers.") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2167828") AnnotationAssertion( "DrugBank:DB00647") AnnotationAssertion( "Patent:US2728779") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(1R,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8497") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propoxyphene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propranolol) AnnotationAssertion( "A propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3.") AnnotationAssertion( "0") AnnotationAssertion( "C16H21NO2") AnnotationAssertion( "InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3") AnnotationAssertion( "AQHHHDLHHXJYJD-UHFFFAOYSA-N") AnnotationAssertion( "259.34348") AnnotationAssertion( "259.15723") AnnotationAssertion( "CC(C)NCC(O)COc1cccc2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:987417") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:525-66-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:525-66-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:525-66-6") AnnotationAssertion( "DrugBank:DB00571") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2303") AnnotationAssertion( "HMDB:HMDB0001849") AnnotationAssertion( "KEGG:C07407") AnnotationAssertion( "KEGG:D08443") AnnotationAssertion( "LINCS:LSM-4329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18259090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24495884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24504055") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:987417") AnnotationAssertion( "Wikipedia:Propranolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propranolol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol") AnnotationAssertion(Annotation( "IUPAC") "1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Propanalol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Propanolol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-Propranolol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propranolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "propranolol") AnnotationAssertion(Annotation( "WHO_MedNet") "propranololo") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "propranololum") AnnotationAssertion( "CHEBI:8499") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propranolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium gluconate) AnnotationAssertion( "An organic sodium salt having D-gluconate as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "C6H11NaO7") AnnotationAssertion( "InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1") AnnotationAssertion( "UPMFZISCCZSDND-JJKGCWMISA-M") AnnotationAssertion( "218.13710") AnnotationAssertion( "218.04025") AnnotationAssertion( "[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:527-07-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:527-07-1") AnnotationAssertion( "KEGG:D05862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25172693") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3919651") AnnotationAssertion( "Wikipedia:Sodium_gluconate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium D-gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "D-Gluconic acid, monosodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Gluconic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Monosodium D-gluconate") AnnotationAssertion(Annotation( "ChemIDplus") "Monosodium gluconate") AnnotationAssertion(Annotation( "SUBMITTER") "sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate") AnnotationAssertion( "CHEBI:84997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium gluconate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eltrombopag) AnnotationAssertion( "A hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group. A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts).") AnnotationAssertion( "0") AnnotationAssertion( "C25H22N4O4") AnnotationAssertion( "InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-") AnnotationAssertion( "XDXWLKQMMKQXPV-QYQHSDTDSA-N") AnnotationAssertion( "442.46660") AnnotationAssertion( "442.16411") AnnotationAssertion( "CC1=NN(C(=O)\\C1=N/Nc1cccc(-c2cccc(c2)C(O)=O)c1O)c1ccc(C)c(C)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:496775-61-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24433306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25063763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25170628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25400215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25578417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25700916") AnnotationAssertion( "Wikipedia:Eltrombopag") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}-2'-hydroxy[1,1'-biphenyl]-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "3'-{(2Z)-2-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazino}-2'-hydroxybiphenyl-3-carboxylic acid") AnnotationAssertion( "CHEBI:85010") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eltrombopag") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thrombopoietin receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates the thrombopoietin receptor [myeloproliferative leukemia protein or CD110 (Cluster of Differentiation 110)].") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "TPO receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "TPO receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "thrombopoietin receptor agonists") AnnotationAssertion( "CHEBI:85012") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thrombopoietin receptor agonist") SubClassOf( ) # Class: (6-propyl-2-thiouracil) AnnotationAssertion( "A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C7H10N2OS") AnnotationAssertion( "InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)") AnnotationAssertion( "KNAHARQHSZJURB-UHFFFAOYSA-N") AnnotationAssertion( "170.23200") AnnotationAssertion( "170.05138") AnnotationAssertion( "CCCc1cc(=O)[nH]c(=S)[nH]1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:130039") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:51-52-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:51-52-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:51-52-5") AnnotationAssertion( "DrugBank:DB00550") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2308") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1998546") AnnotationAssertion( "HMDB:HMDB0014690") AnnotationAssertion( "KEGG:C07569") AnnotationAssertion( "KEGG:D00562") AnnotationAssertion( "LINCS:LSM-5592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11005705") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11036881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11350963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11401533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12135875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12922945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14692727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14745920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16380675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16498810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16880639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17365943") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17497002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17878268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18055877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18710353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19530273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19578601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20166204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21749382") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6387489") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:130039") AnnotationAssertion( "Wikipedia:Propylthiouracil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one") AnnotationAssertion(Annotation( "ChemIDplus") "6-propyl-2-thiouracil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone") AnnotationAssertion(Annotation( "ChemIDplus") "2-Mercapto-6-propyl-4-pyrimidone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Mercapto-6-propylpyrimid-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-Thio-4-oxo-6-propyl-1,3-pyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Thio-6-propyl-1,3-pyrimidin-4-one") AnnotationAssertion(Annotation( "ChemIDplus") "4-Propyl-2-thiouracil") AnnotationAssertion(Annotation( "ChemIDplus") "4-propyl-2-thiouracil") AnnotationAssertion(Annotation( "ChemIDplus") "6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "6-Propylthiouracil") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "6-Thio-4-propyluracil") AnnotationAssertion(Annotation( "IUPAC") "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Propylthiouracil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propiltiouracilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propylthiouracil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propylthiouracile") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propylthiouracilum") AnnotationAssertion( "CHEBI:8502") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-propyl-2-thiouracil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostanoic acid) AnnotationAssertion( "A carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7.") AnnotationAssertion( "0") AnnotationAssertion( "C20H38O2") AnnotationAssertion( "InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1") AnnotationAssertion( "WGJJROVFWIXTPA-OALUTQOASA-N") AnnotationAssertion( "310.51452") AnnotationAssertion( "310.28718") AnnotationAssertion( "CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5744307") AnnotationAssertion( "KEGG:C02064") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA03010000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6234649") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5744307") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prostanoic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "prostan-1-oic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8504") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostanoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (skin lightening agent) AnnotationAssertion( "Any cosmetic used to lighten the colour of skin by reducing the concentration of melanin.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21265866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22132817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22314516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23891889") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23974587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25535470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25574195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25643794") AnnotationAssertion( "Wikipedia:Skin_whitening") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "melanogenesis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "melanogenesis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "skin bleaching agent") AnnotationAssertion(Annotation( "ChEBI") "skin bleaching agents") AnnotationAssertion(Annotation( "ChEBI") "skin depigmenting agent") AnnotationAssertion(Annotation( "ChEBI") "skin depigmenting agents") AnnotationAssertion(Annotation( "ChEBI") "skin lightening agents") AnnotationAssertion(Annotation( "ChEBI") "skin whitening agent") AnnotationAssertion(Annotation( "ChEBI") "skin whitening agents") AnnotationAssertion( "CHEBI:85046") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "skin lightening agent") SubClassOf( ) # Class: (EC 1.10.3.* (oxidoreductase acting on diphenols and related substances as donors with oxygen as acceptor) inhibitor) AnnotationAssertion( "An EC 1.10.* (oxidoreductase acting on diphenols and related substances as donors) inhibitor that interferes with the action of any such enzyme using oxygen as acceptor (EC 1.10.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.* (oxidoreductase acting on diphenols and related substances as donors with oxygen as acceptor) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.* inhibitors") AnnotationAssertion( "CHEBI:85048") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.3.* (oxidoreductase acting on diphenols and related substances as donors with oxygen as acceptor) inhibitor") SubClassOf( ) # Class: (EC 1.10.3.1 (catechol oxidase) inhibitor) AnnotationAssertion( "Any EC 1.10.3.* (oxidoreductase acting on diphenols and related substances as donors with oxygen as acceptor) inhibitor that interferes with the action of catechol oxidase (EC 1.10.3.1).") AnnotationAssertion( "Wikipedia:Catechol_oxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1,2-benzenediol:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "1,2-benzenediol:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Dopa oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Dopa oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.1 (catechol oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catechol oxidase (EC 1.10.3.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catechol oxidase (EC 1.10.3.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catechol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catechol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "catecholase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "catecholase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "diphenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "diphenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "o-diphenol oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "o-diphenol oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "o-diphenol:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "o-diphenol:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "o-diphenolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "o-diphenolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "phenolase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "phenolase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "polyphenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "polyphenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrocatechol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrocatechol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "tyrosinase inhibitors") AnnotationAssertion( "CHEBI:85049") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.3.1 (catechol oxidase) inhibitor") SubClassOf( ) # Class: (EC 1.10.3.2 (laccase) inhibitor) AnnotationAssertion( "Any EC 1.10.3.* (oxidoreductase acting on diphenols and related substances as donors with oxygen as acceptor) inhibitor that interferes with the action of laccase (EC 1.10.3.2).") AnnotationAssertion( "Wikipedia:Laccase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.2 (laccase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.2 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.10.3.2 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "benzenediol:oxygen oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "benzenediol:oxygen oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "laccase (EC 1.10.3.2) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "laccase (EC 1.10.3.2) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "laccase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "laccase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "p-diphenol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "p-diphenol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "urishiol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "urishiol oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "urushiol oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "urushiol oxidase inhibitors") AnnotationAssertion( "CHEBI:85050") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.10.3.2 (laccase) inhibitor") SubClassOf( ) # Class: (EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor) AnnotationAssertion( "Any EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 O atoms) inhibitor that interferes with the action of quercetin 2,3-dioxygenase (EC 1.13.1.24).") AnnotationAssertion( "Wikipedia:Quercetin_2,3-dioxygenase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.24 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.13.11.24 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "flavonol 2,4-oxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "flavonol 2,4-oxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetin 2,3-dioxygenase (EC 1.13.11.24) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetin 2,3-dioxygenase (EC 1.13.11.24) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetin 2,3-dioxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetin 2,3-dioxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (decyclising) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (decyclising) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (decyclizing) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (decyclizing) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (ring-opening) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetin:oxygen 2,3-oxidoreductase (ring-opening) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "quercetinase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "quercetinase inhibitors") AnnotationAssertion( "CHEBI:85051") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor") SubClassOf( ) # Class: (EC 1.4.3.3 (D-amino-acid oxidase) inhibitor) AnnotationAssertion( "Any EC 1.4.3.* (oxidoreductase acting on donor CH-NH2 group, oxygen as acceptor) inhibitor that interferes with the action of D-amino-acid oxidase (EC 1.4.3.3).") AnnotationAssertion( "Wikipedia:D-amino_acid_oxidase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid oxidase (EC 1.4.3.3) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid oxidase (EC 1.4.3.3) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid oxidase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid:oxygen oxidoreductase (deaminating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "D-amino-acid:oxygen oxidoreductase (deaminating) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.3 (D-amino-acid oxidase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.4.3.3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "L-amino acid:O2 oxidoreductase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "L-amino acid:O2 oxidoreductase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "new yellow enzyme inhibitor") AnnotationAssertion(Annotation( "ChEBI") "new yellow enzyme inhibitors") AnnotationAssertion(Annotation( "ChEBI") "ophio-amino-acid oxidase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "ophio-amino-acid oxidase inhibitors") AnnotationAssertion( "CHEBI:85052") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.4.3.3 (D-amino-acid oxidase) inhibitor") SubClassOf( ) # Class: (dapagliflozin) AnnotationAssertion( "A C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the form of its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClO6") AnnotationAssertion( "InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1") AnnotationAssertion( "JVHXJTBJCFBINQ-ADAARDCZSA-N") AnnotationAssertion( "408.87300") AnnotationAssertion( "408.13397") AnnotationAssertion( "CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:461432-26-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:461432-26-8") AnnotationAssertion( "DrugBank:DB06292") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4304") AnnotationAssertion( "KEGG:D08897") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10706647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20509715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23724409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24840612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25200570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25351341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25418019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25421015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25438821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25516459") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25557661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25560982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25592197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25609661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25648671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25671589") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25678954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25688892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25688893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25694411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25710563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30000030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32454718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33859839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35272683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37113469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37549309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37664712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37758208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37895841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37931629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37936747") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37979161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38017482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38031729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38044448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38094412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38097862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38117458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38124408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38128857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38133155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38137545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38170280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38171497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38171852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38185119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38220410") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11966426") AnnotationAssertion( "Wikipedia:Dapagliflozin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-1,5-anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-D-glucitol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3R,4R,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6- (hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "BMS 512148") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "BMS-512148") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dapagliflozin") AnnotationAssertion( "CHEBI:85078") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dapagliflozin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sofosbuvir) AnnotationAssertion( "A nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29FN3O9P") AnnotationAssertion( "InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1") AnnotationAssertion( "TTZHDVOVKQGIBA-IQWMDFIBSA-N") AnnotationAssertion( "529.45250") AnnotationAssertion( "529.16254") AnnotationAssertion( "CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1190307-88-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1190307-88-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4811") AnnotationAssertion( "KEGG:D10366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25123381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25159822") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25261839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25304641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25322962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25583164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25601269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25614962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25619265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25621961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25622055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25641426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25645644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25659285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25674516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25676703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25708155") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:20867484") AnnotationAssertion( "Wikipedia:Sofosbuvir") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GI 7977") AnnotationAssertion(Annotation( "ChemIDplus") "GS-7977") AnnotationAssertion(Annotation( "ChemIDplus") "PSI 7977") AnnotationAssertion(Annotation( "ChemIDplus") "PSI-7977") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sovaldi") AnnotationAssertion(Annotation( "IUPAC") "isopropyl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate") AnnotationAssertion( "CHEBI:85083") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sofosbuvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ledipasvir) AnnotationAssertion( "A benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C49H54F2N8O6") AnnotationAssertion( "InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1") AnnotationAssertion( "VRTWBAAJJOHBQU-KMWAZVGDSA-N") AnnotationAssertion( "888.99990") AnnotationAssertion( "888.41344") AnnotationAssertion( "COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c1nc(c[nH]1)-c1ccc2-c3ccc(cc3C(F)(F)c2c1)-c1ccc2[nH]c(nc2c1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1256388-51-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1256388-51-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4899") AnnotationAssertion( "KEGG:D10442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25553890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25591505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25619871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25627448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25674516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25674658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25676581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706754") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23926149") AnnotationAssertion( "Wikipedia:Ledipasvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl [(2S)-1-{(6S)-6-[4-(9,9-difluoro-7-{2-[(1R,3S,4S)-2-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-2-azabicyclo[2.2.1]hept-3-yl]-1H-benzimidazol-5-yl}-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]hept-5-yl}-3-methyl-1-oxobutan-2-yl]carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS 5885") AnnotationAssertion(Annotation( "ChemIDplus") "GS-5885") AnnotationAssertion(Annotation( "ChemIDplus") "GS5885") AnnotationAssertion(Annotation( "ChemIDplus") "WHO 9796") AnnotationAssertion( "CHEBI:85089") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ledipasvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (paraben) AnnotationAssertion( "A 4-hydroxybenzoate ester in which the esterifying alcohol is an alkanol (in diagram, R = alkyl). Commonly used as preservatives in cosmetic and pharmaceutical products.") AnnotationAssertion( "0") AnnotationAssertion( "C7H5O3R") AnnotationAssertion( "137.11280") AnnotationAssertion( "137.02387") AnnotationAssertion( "Oc1ccc(cc1)C(=O)O[*]") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15833376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25192815") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25463195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25560451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25588598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25597796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25644523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25677831") AnnotationAssertion( "Wikipedia:Paraben") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "parabens") AnnotationAssertion( "CHEBI:85122") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paraben") SubClassOf( ) # Class: (beta-amino acid ester) AnnotationAssertion( "An amino acid ester resulting from the formal condensation of the carboxy group of a beta-amino acid with the hydroxy group of an alcohol or phenol.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "beta-amino acid esters") AnnotationAssertion( "CHEBI:85139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-amino acid ester") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carboxymethylcellulose) AnnotationAssertion( "A polysaccharide derivative that is cellulose in which carboxymethyl groups are bound to some of the hydroxyl groups of the glucopyranose monomers.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9000-11-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9000-11-7") AnnotationAssertion( "KEGG:D07622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25444812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25498671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25515526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25605426") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11312318") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8189711") AnnotationAssertion( "Wikipedia:Carboxymethylcellulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") "CMC") AnnotationAssertion(Annotation( "ChemIDplus") "Carboximethylcellulosum") AnnotationAssertion(Annotation( "ChemIDplus") "Carboxymethyl cellulose") AnnotationAssertion(Annotation( "ChemIDplus") "Carboxymethylcellulosum") AnnotationAssertion(Annotation( "KEGG_DRUG") "Carmellose") AnnotationAssertion(Annotation( "ChemIDplus") "Celluloseglycolic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Glycolic acid cellulose ether") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carmellosum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "carmelosa") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "croscarmellose") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "croscarmellosum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "croscarmelosa") AnnotationAssertion( "CHEBI:85146") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carboxymethylcellulose") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((9Z)-12-hydroxyoctadec-9-enoate) AnnotationAssertion( "A hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H33O3") AnnotationAssertion( "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-") AnnotationAssertion( "WBHHMMIMDMUBKC-XFXZXTDPSA-M") AnnotationAssertion( "297.45340") AnnotationAssertion( "297.24352") AnnotationAssertion( "CCCCCCC(O)C\\C=C/CCCCCCCC([O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:12574510") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-12-hydroxyoctadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "12-hydroxy-(9Z)-octadecenoate") AnnotationAssertion(Annotation( "ChEBI") "12-hydroxyoleate") AnnotationAssertion( "CHEBI:85150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(9Z)-12-hydroxyoctadec-9-enoate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (netupitant) AnnotationAssertion( "A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C30H32F6N4O") AnnotationAssertion( "InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3") AnnotationAssertion( "WAXQNWCZJDTGBU-UHFFFAOYSA-N") AnnotationAssertion( "578.59170") AnnotationAssertion( "578.24803") AnnotationAssertion( "CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCN(C)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:290297-26-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:290297-26-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4898") AnnotationAssertion( "KEGG:D05152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22732666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23729226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23748441") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23765630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122871") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24468892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24603643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24608196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24631949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24942276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24969614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25077526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25105088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25227565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25360998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25404586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25552904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25687374") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10314678") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "netupitant") AnnotationAssertion( "CHEBI:85155") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "netupitant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (palonosetron) AnnotationAssertion( "An organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O") AnnotationAssertion( "InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1") AnnotationAssertion( "CPZBLNMUGSZIPR-NVXWUHKLSA-N") AnnotationAssertion( "296.40670") AnnotationAssertion( "296.18886") AnnotationAssertion( "O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:135729-61-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:135729-61-2") AnnotationAssertion( "DrugBank:DB00377") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2046") AnnotationAssertion( "HMDB:HMDB0014521") AnnotationAssertion( "KEGG:D07175") AnnotationAssertion( "LINCS:LSM-5266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23653153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24129597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24154700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24280811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24590374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24604014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24935579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24947121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25037960") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25063271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25179689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25360998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25435944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25533447") AnnotationAssertion( "Wikipedia:Palonosetron") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1-Azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "palonosetron") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "palonosetron") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "palonosetronum") AnnotationAssertion( "CHEBI:85161") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palonosetron") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (palonosetron(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the endocyclic tertiary amino group of palonosetron.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H25N2O") AnnotationAssertion( "InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/p+1/t15-,17-/m1/s1") AnnotationAssertion( "CPZBLNMUGSZIPR-NVXWUHKLSA-O") AnnotationAssertion( "297.41410") AnnotationAssertion( "297.19614") AnnotationAssertion( "O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1C[NH+]2CCC1CC2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "palonosetron cation") AnnotationAssertion( "CHEBI:85163") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palonosetron(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nintedanib) AnnotationAssertion( "A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C31H33N5O4") AnnotationAssertion( "InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-") AnnotationAssertion( "XZXHXSATPCNXJR-ZIADKAODSA-N") AnnotationAssertion( "539.62480") AnnotationAssertion( "539.25325") AnnotationAssertion( "COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:656247-17-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:656247-17-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4903") AnnotationAssertion( "KEGG:D10481") AnnotationAssertion( "PDBeChem:XIN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24657398") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25299232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25338318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25430078") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25474320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25478720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25527450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25571784") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25745043") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12016593") AnnotationAssertion( "Wikipedia:Nintedanib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl (3Z)-3-[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}anilino)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-6-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BIBF 1120") AnnotationAssertion(Annotation( "ChemIDplus") "BIBF-1120") AnnotationAssertion(Annotation( "ChemIDplus") "BIBF1120") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nintedanib") AnnotationAssertion( "CHEBI:85164") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nintedanib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nintedanib(1+)) AnnotationAssertion( "An organic cation obtained by protonation of nintedanib.") AnnotationAssertion( "+1") AnnotationAssertion( "C31H34N5O4") AnnotationAssertion( "InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/p+1/b29-28-") AnnotationAssertion( "XZXHXSATPCNXJR-ZIADKAODSA-O") AnnotationAssertion( "540.63220") AnnotationAssertion( "540.26053") AnnotationAssertion( "[H+].COC(=O)c1ccc2\\C(=C(\\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nintedanib cation") AnnotationAssertion( "CHEBI:85172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nintedanib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (finafloxacin) AnnotationAssertion( "A quinolone that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted at positions 1, 6, 7 and 8 by cyclopropyl, fluoro, hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl and cyano groups respectively; an antibiotic used for treatment of acute otitis externa (swimmer's ear) caused by the bacteria Pseudomonas aeruginosa and Staphylococcus aureus.") AnnotationAssertion( "0") AnnotationAssertion( "C20H19FN4O4") AnnotationAssertion( "InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1") AnnotationAssertion( "FYMHQCNFKNMJAV-HOTGVXAUSA-N") AnnotationAssertion( "398.38770") AnnotationAssertion( "398.13903") AnnotationAssertion( "OC(=O)c1cn(C2CC2)c2c(C#N)c(N3C[C@@H]4NCCO[C@H]4C3)c(F)cc2c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:209342-40-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:209342-40-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4920") AnnotationAssertion( "KEGG:D10575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20100879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20940181") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21245444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21358200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21596526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21709093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21709094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21948963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25264128") AnnotationAssertion( "Patent:WO2011003091") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14830297") AnnotationAssertion( "Wikipedia:Finafloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-cyano-1-cyclopropyl-6-fluoro-7-[(4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Xtoro") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "finafloxacin") AnnotationAssertion( "CHEBI:85176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "finafloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nonnucleoside hepatitis C virus polymerase inhibitor) AnnotationAssertion( "Any inhibitor of nonnucleoside hepatitis C virus polymerase.") AnnotationAssertion( "Wikipedia:NS5B") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NS5B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NS5B inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonnucleoside hepatitis C virus polymerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonstructural protein 5B inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nonstructural protein 5B inhibitors") AnnotationAssertion( "CHEBI:85180") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nonnucleoside hepatitis C virus polymerase inhibitor") SubClassOf( ) SubClassOf( ) # Class: (dasabuvir) AnnotationAssertion( "A member of the class of pyrimidone, which is (as the monohydrate of its sodium salt) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.") AnnotationAssertion( "0") AnnotationAssertion( "C26H27N3O5S") AnnotationAssertion( "InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)") AnnotationAssertion( "NBRBXGKOEOGLOI-UHFFFAOYSA-N") AnnotationAssertion( "493.577") AnnotationAssertion( "493.16714") AnnotationAssertion( "C1=C(C=C2C(=C1)C=C(C=C2)C3=CC(=CC(=C3OC)C(C)(C)C)N4C=CC(NC4=O)=O)NS(C)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1132935-63-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1132935-63-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4914") AnnotationAssertion( "KEGG:D10553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25365973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25582226") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25646891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25665437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25674658") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25680759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706092") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:19076087") AnnotationAssertion( "Wikipedia:Dasabuvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl}methanesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ABT 333") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "dasabuvir") AnnotationAssertion( "CHEBI:85182") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dasabuvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ombitasvir) AnnotationAssertion( "A dipeptide derivative which is used which is in combination with dasabuvir sodium hydrate, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.") AnnotationAssertion( "0") AnnotationAssertion( "C50H67N7O8") AnnotationAssertion( "InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1") AnnotationAssertion( "PIDFDZJZLOTZTM-KHVQSSSXSA-N") AnnotationAssertion( "894.10910") AnnotationAssertion( "893.50511") AnnotationAssertion( "COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1258226-87-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1258226-87-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4912") AnnotationAssertion( "KEGG:D10576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25246359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25365973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25451055") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25644279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25646891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25680759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706092") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24582175") AnnotationAssertion( "Wikipedia:Ombitasvir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "dimethyl ([(2S,5S)-1-(4-tert-butylphenyl)pyrrolidine-2,5-diyl]bis{(4,1-phenylene)carbamoyl(2S)pyrrolidine-2,1-diyl[(2S)-3-methyl-1-oxobutane-1,2-diyl]})biscarbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ABT 267") AnnotationAssertion(Annotation( "ChemIDplus") "ABT-267") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ombitasvir") AnnotationAssertion( "CHEBI:85183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ombitasvir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydroxycholanic acid) AnnotationAssertion( "Any member of the class of cholanic acids carrying two hydroxy substituents at unspecified positions.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "dihydroxycholanic acids") AnnotationAssertion( "CHEBI:85184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydroxycholanic acid") SubClassOf( ) SubClassOf( ) # Class: (hepatitis C virus nonstructural protein 5A inhibitor) AnnotationAssertion( "Any inhibitor of hepatitis C virus nonstructural protein 5A.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NS5A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "NS5A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "hepatitis C virus nonstructural protein 5A inhibitors") AnnotationAssertion(Annotation( "ChEBI") "nonstructural protein 5A inhibitor") AnnotationAssertion(Annotation( "ChEBI") "nonstructural protein 5A inhibitors") AnnotationAssertion( "CHEBI:85185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hepatitis C virus nonstructural protein 5A inhibitor") SubClassOf( ) SubClassOf( ) # Class: (paritaprevir) AnnotationAssertion( "An azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver.") AnnotationAssertion( "0") AnnotationAssertion( "C40H43N7O7S") AnnotationAssertion( "InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26+,32-,34-,40+/m0/s1") AnnotationAssertion( "UAUIUKWPKRJZJV-MDJGTQRPSA-N") AnnotationAssertion( "765.87700") AnnotationAssertion( "765.29447") AnnotationAssertion( "Cc1cnc(cn1)C(=O)N[C@H]1CCCCC\\C=C/[C@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)Oc1nc2ccccc2c2ccccc12)C(=O)NS(=O)(=O)C1CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1216941-48-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1216941-48-8") AnnotationAssertion( "KEGG:D10580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25644279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25646891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25680759") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706092") AnnotationAssertion( "Wikipedia:Paritaprevir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,6S,12Z,13aR,14aR,16aS)-N-(cyclopropanesulfonyl)-6-[(5-methylpyrazine-2-carbonyl)amino]-5,16-dioxo-2-[(phenanthridin-6-yl)oxy]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ABT 450") AnnotationAssertion(Annotation( "ChemIDplus") "ABT450") AnnotationAssertion(Annotation( "ChemIDplus") "Veruprevir") AnnotationAssertion( "CHEBI:85188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "paritaprevir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tazobactam(1-)) AnnotationAssertion( "A penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C10H11N4O5S") AnnotationAssertion( "InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1") AnnotationAssertion( "LPQZKKCYTLCDGQ-WEDXCCLWSA-M") AnnotationAssertion( "299.28400") AnnotationAssertion( "299.04556") AnnotationAssertion( "C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tazobactam anion") AnnotationAssertion( "CHEBI:85193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tazobactam(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peramivir hydrate) AnnotationAssertion( "A hydrate that is the trihydrate form of peramivir. Used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days.") AnnotationAssertion( "0") AnnotationAssertion( "C15H36N4O8") AnnotationAssertion( "InChI=1S/C15H28N4O4.4H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);4*1H2/t9-,10+,11+,12-,13+;;;;/m0..../s1") AnnotationAssertion( "UGTYTOKVOXBJBZ-LINPMSLLSA-N") AnnotationAssertion( "400.46830") AnnotationAssertion( "400.25331") AnnotationAssertion( "O.O.O.O.CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1041434-82-5") AnnotationAssertion( "KEGG:D03829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24517996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25231091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25277670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25523716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25547357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25691635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25697190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25752738") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18582192") AnnotationAssertion( "Wikipedia:Peramivir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid--water (1/3)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Peramivir trihydrate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "RAPIVAB") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "peramivir") AnnotationAssertion( "CHEBI:85196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peramivir hydrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (peramivir) AnnotationAssertion( "A member of the class of guanidines that is used (as its trihydrate) for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days.") AnnotationAssertion( "0") AnnotationAssertion( "C15H28N4O4") AnnotationAssertion( "InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1") AnnotationAssertion( "XRQDFNLINLXZLB-CKIKVBCHSA-N") AnnotationAssertion( "328.40720") AnnotationAssertion( "328.21106") AnnotationAssertion( "CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O") AnnotationAssertion( "CHEBI:41095") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:330600-85-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4823") AnnotationAssertion( "PDBeChem:BCZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24517996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25231091") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25277670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25523716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25547357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25691635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25697190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25752738") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9011170") AnnotationAssertion( "Wikipedia:Peramivir") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-carbamimidamido-2-hydroxycyclopentane-1-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(1'-acetylamino-2'-ethyl)butyl-4-((aminoimino)methyl)amino-2-hydroxycyclopentane-1-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "BCX 1812") AnnotationAssertion(Annotation( "ChemIDplus") "BCX-1812") AnnotationAssertion(Annotation( "ChemIDplus") "BCX1812") AnnotationAssertion(Annotation( "ChemIDplus") "RWJ 270201") AnnotationAssertion(Annotation( "ChemIDplus") "RWJ-270201") AnnotationAssertion(Annotation( "ChemIDplus") "RWJ270201") AnnotationAssertion( "CHEBI:85202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "peramivir") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (human blood serum metabolite) AnnotationAssertion( "Any metabolite (endogenous or exogenous) found in human blood serum samples.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "human blood serum metabolites") AnnotationAssertion( "CHEBI:85234") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "human blood serum metabolite") SubClassOf( ) # Class: (hydroxyethylcellulose) AnnotationAssertion( "A polysaccharide derivative that is cellulose in which hydroxyethyl groups are bound to some of the hydroxyl groups of the glucopyranose monomers.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9004-62-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:9004-62-0") AnnotationAssertion( "KEGG:D04474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24286265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25186524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25617891") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25637291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25735667") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8538535") AnnotationAssertion( "Wikipedia:Hydroxyethyl_cellulose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxyethyl cellulose ether") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cellosize") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose hydroxyethyl ether") AnnotationAssertion(Annotation( "ChemIDplus") "Cellulose hydroxyethylate") AnnotationAssertion(Annotation( "KEGG_DRUG") "Hydroxyethyl cellulose") AnnotationAssertion( "CHEBI:85249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxyethylcellulose") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (teicoplanin A2-2) AnnotationAssertion( "A teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C88H97Cl2N9O33") AnnotationAssertion( "InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1") AnnotationAssertion( "GHOXVFYORXUCPY-PKMGYIMSSA-N") AnnotationAssertion( "1879.65800") AnnotationAssertion( "1877.55658") AnnotationAssertion( "CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91032-26-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11833531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25095906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25147913") AnnotationAssertion( "Patent:US4542018") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7508820") AnnotationAssertion(Annotation( "ChemIDplus") "teicoplanin A2-2") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "34-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxononyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChEBI") "34-O-[2-(acetamido)-2-deoxy-beta-D-glucopyranosyl]-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-{2-deoxy-2-[(8-methyl-1-oxononyl)amino]-beta-D-glucopyranosyl}-42-O-alpha-D-mannopyranosylristomycin A aglycone") AnnotationAssertion(Annotation( "ChemIDplus") "teichomycin A2 factor 2") AnnotationAssertion( "CHEBI:85251") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "teicoplanin A2-2") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spiramycin I) AnnotationAssertion( "A macrolide antibiotic produced by various Streptomyces species that is used to treat toxoplasmosis and various other infections of soft tissues.") AnnotationAssertion( "0") AnnotationAssertion( "C43H74N2O14") AnnotationAssertion( "InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1") AnnotationAssertion( "ACTOXUHEUCPTEW-KWBWCIJSSA-N") AnnotationAssertion( "843.05270") AnnotationAssertion( "842.51401") AnnotationAssertion( "CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\\C=C\\C=C\\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C") AnnotationAssertion( "CHEBI:45589") AnnotationAssertion( "CHEBI:9236") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:24916-50-5") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK04000005") AnnotationAssertion( "MetaCyc:CPD-13983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11913495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15925222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17849607") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19692628") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22271863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22649946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24345568") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:21729639") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Demycarosylturimycin H") AnnotationAssertion(Annotation( "ChemIDplus") "Foromacidine A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spiramycin") AnnotationAssertion(Annotation( "ChemIDplus") "Spiramycin 1") AnnotationAssertion(Annotation( "ChemIDplus") "Spiramycin A") AnnotationAssertion(Annotation( "ChEBI") "foromacidin A") AnnotationAssertion( "CHEBI:85260") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spiramycin I") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(dodecanoyl)ethanolamine) AnnotationAssertion( "An N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H29NO2") AnnotationAssertion( "InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)") AnnotationAssertion( "QZXSMBBFBXPQHI-UHFFFAOYSA-N") AnnotationAssertion( "243.38560") AnnotationAssertion( "243.21983") AnnotationAssertion( "CCCCCCCCCCCC(=O)NCCO") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:142-78-9") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA08040041") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:510552") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-hydroxyethyl)dodecanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Amisol LME") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Comperlan LM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Copramyl") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Crillon LME") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Cyclomide LM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") Annotation( ) "Lauramide MEA") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lauridit LM") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2-hydroxyethyl)lauramide") AnnotationAssertion(Annotation( "LIPID_MAPS") "N-(dodecanoyl)-ethanolamine") AnnotationAssertion(Annotation( "UniProt") "N-dodecanoylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "N-lauroylethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rewomid L 203") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Rolamid CM") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Stabilor CMH") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Steinamid L 203") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ultrapole H") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vistalan") AnnotationAssertion(Annotation( "SUBMITTER") "dodecanoyl ethanolamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lauric acid ethanolamide") AnnotationAssertion(Annotation( "ChEBI") "lauric acid monoethanolamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lauric acid monoethanolamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lauric ethylolamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "lauric monoethanolamide") AnnotationAssertion(Annotation( "ChemIDplus") "lauroyl monoethanolamide") AnnotationAssertion(Annotation( "LIPID_MAPS") "lauroyl-EA") AnnotationAssertion(Annotation( "LIPID_MAPS") "lauroyl-ethanolamine") AnnotationAssertion(Annotation( "ChemIDplus") "monoethanolamine lauric acid amide") AnnotationAssertion( "CHEBI:85263") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(dodecanoyl)ethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amprolium) AnnotationAssertion( "An organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19ClN4") AnnotationAssertion( "InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1") AnnotationAssertion( "LCTXBFGHZLGBNU-UHFFFAOYSA-M") AnnotationAssertion( "278.78000") AnnotationAssertion( "278.12982") AnnotationAssertion( "[Cl-].CCCc1ncc(C[n+]2ccccc2C)c(N)n1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:121-25-5") AnnotationAssertion( "KEGG:D02928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23334897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24431547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25523045") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13196286") AnnotationAssertion( "Wikipedia:Amprolium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((4-Amino-2-propyl-5-pyrimidinyl)methyl)-2-picolinium chloride") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amprolio") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "amprolium") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "amprolium") AnnotationAssertion( "CHEBI:85265") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amprolium") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amprolium(1+)) AnnotationAssertion( "A pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle.") AnnotationAssertion( "+1") AnnotationAssertion( "C14H19N4") AnnotationAssertion( "InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1") AnnotationAssertion( "IPZFPROOBOUEIG-UHFFFAOYSA-N") AnnotationAssertion( "243.32690") AnnotationAssertion( "243.16042") AnnotationAssertion( "CCCc1ncc(C[n+]2ccccc2C)c(N)n1") AnnotationAssertion( "LINCS:LSM-6688") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4149652") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "amprolium cation") AnnotationAssertion( "CHEBI:85266") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amprolium(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flumequine) AnnotationAssertion( "A racemate comprising equimolar amounts of R- and S-flumequine. A broad-spectrum antibiotic, formerly used in veterinary medicine for stock breeding and treatment of aquacultures.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:42835-25-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:42835-25-6") AnnotationAssertion( "KEGG:D02302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23773949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24261869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24836135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25045079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25476307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25633214") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:490724") AnnotationAssertion( "VSDB:1564") AnnotationAssertion( "Wikipedia:Flumequine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "9-Fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo(ij)quinolizine-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flumequine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumequino") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "flumequinum") AnnotationAssertion( "CHEBI:85267") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flumequine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid) AnnotationAssertion( "A member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12FNO3") AnnotationAssertion( "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)") AnnotationAssertion( "DPSPPJIUMHPXMA-UHFFFAOYSA-N") AnnotationAssertion( "261.24840") AnnotationAssertion( "261.08012") AnnotationAssertion( "CC1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O") AnnotationAssertion( "CHEBI:94431") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:85269") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-flumequine) AnnotationAssertion( "A 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid that is the (S)-enantiomer of flumequine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12FNO3") AnnotationAssertion( "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m0/s1") AnnotationAssertion( "DPSPPJIUMHPXMA-ZETCQYMHSA-N") AnnotationAssertion( "261.24840") AnnotationAssertion( "261.08012") AnnotationAssertion( "C[C@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8273774") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S)-9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:85272") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-flumequine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-flumequine) AnnotationAssertion( "A 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid that is the (R)-enantiomer of flumequine.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12FNO3") AnnotationAssertion( "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1") AnnotationAssertion( "DPSPPJIUMHPXMA-SSDOTTSWSA-N") AnnotationAssertion( "261.24840") AnnotationAssertion( "261.08012") AnnotationAssertion( "C[C@@H]1CCc2cc(F)cc3c2n1cc(C(O)=O)c3=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8273773") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5R)-9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:85273") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-flumequine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pristinamycin) AnnotationAssertion( "A mixture of two chemically unrelated compounds produced by Streptomyces pristinaespiralis, comprising pristinamycin IA (a cyclic depsipeptide) and pristinamycin IIA (a macrolide) in a ratio of 30:70. An oral streptogramin antibiotic with bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:270076-60-3") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24119565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24891428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25404695") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25708513") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8390574") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pristinamycin") AnnotationAssertion(Annotation( "ChEBI") "pristinamycine") AnnotationAssertion( "CHEBI:85274") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pristinamycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(saturated fatty acyl)ethanolamine) AnnotationAssertion( "Any N-acylethanolamine in which the acyl group is derived from a saturated fatty acid.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6NO2R") AnnotationAssertion( "88.085") AnnotationAssertion( "88.03985") AnnotationAssertion( "OCCNC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethyl) saturated fatty amide") AnnotationAssertion(Annotation( "ChEBI") "N-(2-hydroxyethyl) saturated fatty amides") AnnotationAssertion(Annotation( "ChEBI") "N-(saturated fatty acyl)ethanolamines") AnnotationAssertion(Annotation( "ChEBI") "N-saturated fatty acyl-ethanolamine") AnnotationAssertion(Annotation( "ChEBI") "N-saturated fatty acyl-ethanolamines") AnnotationAssertion( "CHEBI:85283") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(saturated fatty acyl)ethanolamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (GABA reuptake inhibitor) AnnotationAssertion( "A compound that inhibits the re-uptake of the neurotransmitter GABA from the synapse into the pre-synaptic neuron, so increasing the extracellular concentrations of the neurotransmitter and hence increasing neurotransmission.") AnnotationAssertion( "Wikipedia:GABA_reuptake_inhibitor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABA re-uptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "GABA re-uptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "GABA reuptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid re-uptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid re-uptake inhibitors") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid reuptake inhibitor") AnnotationAssertion(Annotation( "ChEBI") "gamma-aminobutyric acid reuptake inhibitors") AnnotationAssertion( "CHEBI:85384") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABA reuptake inhibitor") SubClassOf( ) # Class: (tiagabine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the tertiary amino group of tiagabine.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H26NO2S2") AnnotationAssertion( "InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/p+1/t16-/m1/s1") AnnotationAssertion( "PBJUNZJWGZTSKL-MRXNPFEDSA-O") AnnotationAssertion( "376.55500") AnnotationAssertion( "376.13995") AnnotationAssertion( "Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C(O)=O)c1sccc1C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]-3-carboxypiperidinium") AnnotationAssertion( "CHEBI:85387") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiagabine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (glycine transporter inhibitor) AnnotationAssertion( "Any substance that inhibits the action of glycine transporters.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "glycine transporter inhibitors") AnnotationAssertion( "CHEBI:85425") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "glycine transporter inhibitor") SubClassOf( ) # Class: (2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol) AnnotationAssertion( "A member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15N3O2") AnnotationAssertion( "InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H") AnnotationAssertion( "ZSVXKCSZMLMPBW-UHFFFAOYSA-N") AnnotationAssertion( "329.35212") AnnotationAssertion( "329.11643") AnnotationAssertion( "Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4541552") AnnotationAssertion( "KEGG:C11569") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4541552") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol") AnnotationAssertion(Annotation( "ChEBI") "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole") AnnotationAssertion(Annotation( "ChEBI") "decarboxydeferasirox") AnnotationAssertion( "CHEBI:855") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-ethoxyaniline) AnnotationAssertion( "An aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin.") AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO") AnnotationAssertion( "InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3") AnnotationAssertion( "IMPPGHMHELILKG-UHFFFAOYSA-N") AnnotationAssertion( "137.17900") AnnotationAssertion( "137.08406") AnnotationAssertion( "CCOc1ccc(N)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:156-43-4") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:156-43-4") AnnotationAssertion( "MetaCyc:CPD0-2528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11696870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14592552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1775431") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2982385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6404283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6499076") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:606666") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-ethoxyaniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-amino-4-ethoxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "4-aminophenetole") AnnotationAssertion(Annotation( "ChEBI") "4-aminophenyl ethyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-ethoxybenzenamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-ethoxybenzeneamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-phenetidine") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl p-aminophenol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-aminoethoxybenzene") AnnotationAssertion(Annotation( "ChemIDplus") "p-aminophenetole") AnnotationAssertion(Annotation( "ChEBI") "p-aminophenyl ethyl ether") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "p-ethoxyaniline") AnnotationAssertion(Annotation( "ChemIDplus") "p-phenetidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "phenetidine") AnnotationAssertion( "CHEBI:85505") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-ethoxyaniline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxy-3-methoxybenzene-1-sulfonic acid) AnnotationAssertion( "An arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant.") AnnotationAssertion( "0") AnnotationAssertion( "C7H8O5S") AnnotationAssertion( "InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)") AnnotationAssertion( "QDRCGSIKAHSALR-UHFFFAOYSA-N") AnnotationAssertion( "204.20000") AnnotationAssertion( "204.00924") AnnotationAssertion( "COc1cc(ccc1O)S(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7134-11-4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:517417") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-methoxybenzene-1-sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "4-Hydroxy-3-methoxybenzenesulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-Hydroxy-3-methoxybenzenesulphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Guaiacolsulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfogaiacol") AnnotationAssertion( "CHEBI:85537") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy-3-methoxybenzene-1-sulfonic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxy-3-methoxybenzene-1-sulfonate) AnnotationAssertion( "An arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H7O5S") AnnotationAssertion( "InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/p-1") AnnotationAssertion( "QDRCGSIKAHSALR-UHFFFAOYSA-M") AnnotationAssertion( "203.19300") AnnotationAssertion( "203.00197") AnnotationAssertion( "COc1cc(ccc1O)S([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-methoxybenzene-1-sulfonate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:85539") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy-3-methoxybenzene-1-sulfonate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (haloacetate(1-)) AnnotationAssertion( "A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of a haloacetic acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2O2X") AnnotationAssertion( "58.03660") AnnotationAssertion( "58.00548") AnnotationAssertion( "[O-]C(=O)C*") AnnotationAssertion( "MetaCyc:Haloacetates") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a haloacetate") AnnotationAssertion(Annotation( "ChEBI") "haloacetate (1-)") AnnotationAssertion( "CHEBI:85638") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "haloacetate(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((9Z)-12-hydroxyoctadec-9-enoic acid) AnnotationAssertion( "A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12.") AnnotationAssertion( "0") AnnotationAssertion( "C18H34O3") AnnotationAssertion( "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-") AnnotationAssertion( "WBHHMMIMDMUBKC-XFXZXTDPSA-N") AnnotationAssertion( "298.46080") AnnotationAssertion( "298.25079") AnnotationAssertion( "CCCCCCC(O)C\\C=C/CCCCCCCC(O)=O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1727813") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z)-12-hydroxyoctadec-9-enoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "12-hydroxyoleic acid") AnnotationAssertion( "CHEBI:85639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(9Z)-12-hydroxyoctadec-9-enoic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lixisenatide) AnnotationAssertion( "A forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C215H347N61O65S") AnnotationAssertion( "InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-220)186(313)245-130(54-28-36-79-219)185(312)244-129(53-27-35-78-218)184(311)243-128(52-26-34-77-217)183(310)242-127(176(227)303)51-25-33-76-216)272-201(328)146(92-120-45-19-17-20-46-120)260-197(324)144(90-112(4)5)257-190(317)135(59-41-84-231-215(228)229)255-209(336)172(114(8)9)271-177(304)116(11)240-182(309)138(65-71-167(293)294)251-192(319)139(66-72-168(295)296)252-193(320)140(67-73-169(297)298)253-195(322)142(75-88-342-15)254-191(318)137(63-69-159(225)284)250-188(315)133(57-31-39-82-222)248-203(330)152(106-278)266-198(325)145(91-113(6)7)259-200(327)150(97-171(301)302)263-205(332)155(109-281)269-212(339)175(119(14)283)273-202(329)147(93-121-47-21-18-22-48-121)264-211(338)174(118(13)282)270-164(289)103-236-179(306)136(64-70-166(291)292)241-163(288)102-234-178(305)125(224)95-123-99-230-110-238-123/h17-24,45-50,98-99,110-119,125,127-158,172-175,232,277-283H,16,25-44,51-97,100-109,216-224H2,1-15H3,(H2,225,284)(H2,226,285)(H2,227,303)(H,230,238)(H,233,286)(H,234,305)(H,235,307)(H,236,306)(H,237,308)(H,239,287)(H,240,309)(H,241,288)(H,242,310)(H,243,311)(H,244,312)(H,245,313)(H,246,314)(H,247,323)(H,248,330)(H,249,331)(H,250,315)(H,251,319)(H,252,320)(H,253,322)(H,254,318)(H,255,336)(H,256,337)(H,257,317)(H,258,326)(H,259,327)(H,260,324)(H,261,321)(H,262,316)(H,263,332)(H,264,338)(H,265,333)(H,266,325)(H,267,334)(H,268,335)(H,269,339)(H,270,289)(H,271,304)(H,272,328)(H,273,329)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H4,228,229,231)/t115-,116-,117-,118+,119+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,172-,173-,174-,175-/m0/s1") AnnotationAssertion( "XVVOERDUTLJJHN-IAEQDCLQSA-N") AnnotationAssertion( "4858.49000") AnnotationAssertion( "4855.54432") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:320367-13-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4815") AnnotationAssertion( "KEGG:D09729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19629885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21391833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23537041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23558600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23825925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23992745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24086950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24122776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24363554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24373190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24476092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24583037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24641271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24683832") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24876548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25012990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25027491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25055456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25066229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25107586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25115916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25119443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25130920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25195184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25773712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25802728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25853868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25887358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25965710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26342556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26423184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26537183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26594250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26630143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26701217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26770666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26787264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26981945") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26981946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26981947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27092017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27222510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27252787") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27267268") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27284114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27310712") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27311491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27319011") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27341040") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23952540") AnnotationAssertion( "Wikipedia:Lixisenatide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-histidylglycyl-L-alpha-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-alpha-aspartyl-L-leucyl-L-seryl-L-lysyl-L-glutaminyl-L-methionyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alpha-glutamyl-L-alanyl-L-valyl-L-arginyl-L-leucyl-L-phenylalanyl-L-isoleucyl-L-alpha-glutamyl-L-tryptophyl-L-leucyl-L-lysyl-L-asparaginylglycylglycyl-L-prolyl-L-seryl-L-serylglycyl-L-alanyl-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AQVE-10010") AnnotationAssertion(Annotation( "ChemIDplus") "AVE 0010") AnnotationAssertion(Annotation( "ChemIDplus") "AVE0010") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Adlyxin") AnnotationAssertion(Annotation( "ChemIDplus") "DesPro38Exendin-4(1-39)-Lys6-NH2") AnnotationAssertion(Annotation( "ChEBI") "H-HGEGTFTSDLSKQMEEEAVRLFIEWLKNGGPSSGAPPSKKKKKK-NH2") AnnotationAssertion(Annotation( "ChEBI") "H-His-Gly-Glu-Gly-Thr-Phe-Thr-Ser-Asp-Leu-Ser-Lys-Gln-Met-Glu-Glu-Glu-Ala-Val-Arg-Leu-Phe-Ile-Glu-Trp-Leu-Lys-Asn-Gly-Gly-Pro-Ser-Ser-Gly-Ala-Pro-Pro-Ser-Lys-Lys-Lys-Lys-Lys-Lys-NH2") AnnotationAssertion(Annotation( "ChEBI") "H-L-His-Gly-L-Glu-Gly-L-Thr-L-Phe-L-Thr-L-Ser-L-Asp-L-Leu-L-Ser-L-Lys-L-Gln-L-Met-L-Glu-L-Glu-L-Glu-L-Ala-L-Val-L-Arg-L-Leu-L-Phe-L-Ile-L-Glu-L-Trp-L-Leu-L-Lys-L-Asn-Gly-Gly-L-Pro-L-Ser-L-Ser-Gly-L-Ala-L-Pro-L-Pro-L-Ser-L-Lys-L-Lys-L-Lys-L-Lys-L-Lys-L-Lys-NH2") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Lyxumia") AnnotationAssertion(Annotation( "ChemIDplus") "ZP 10") AnnotationAssertion(Annotation( "ChemIDplus") "ZP10A peptide") AnnotationAssertion(Annotation( "ChemIDplus") "des-38-proline-exendine-4 (Heloderma suspectum)-(1-39)-peptidylpenta-L-lysyl-L-lysinamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lixisenatida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lixisenatide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "lixisenatidum") AnnotationAssertion( "CHEBI:85662") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lixisenatide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Prothrombin) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9001-26-7") AnnotationAssertion( "KEGG:C00834") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Prothrombin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Blood-coagulation factor II") AnnotationAssertion( "CHEBI:8583") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Prothrombin") SubClassOf( ) # Class: (ivabradine) AnnotationAssertion( "A member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C27H36N2O5") AnnotationAssertion( "InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1") AnnotationAssertion( "ACRHBAYQBXXRTO-OAQYLSRUSA-N") AnnotationAssertion( "468.58510") AnnotationAssertion( "468.26242") AnnotationAssertion( "COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:155974-00-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:155974-00-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3312") AnnotationAssertion( "KEGG:D07165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25158669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25179314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25240447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25346368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25350985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25636072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25656911") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25687888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25700807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25733317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25801408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25809454") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25839989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25911606") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25926678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25953938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25968495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25982136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25986146") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8366413") AnnotationAssertion( "Wikipedia:Ivabradine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{3-[{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl}-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "S 16257") AnnotationAssertion(Annotation( "ChemIDplus") "S 16257-2") AnnotationAssertion(Annotation( "ChemIDplus") "S-16257") AnnotationAssertion(Annotation( "ChemIDplus") "S-16257-2") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ivabradine") AnnotationAssertion( "CHEBI:85966") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ivabradine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (protriptyline) AnnotationAssertion( "0") AnnotationAssertion( "C19H21N") AnnotationAssertion( "InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3") AnnotationAssertion( "BWPIARFWQZKAIA-UHFFFAOYSA-N") AnnotationAssertion( "263.37678") AnnotationAssertion( "263.16740") AnnotationAssertion( "CNCCCC1c2ccccc2C=Cc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:2217411") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:438-60-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:438-60-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:438-60-8") AnnotationAssertion( "DrugBank:DB00344") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2320") AnnotationAssertion( "KEGG:C07408") AnnotationAssertion( "KEGG:D08447") AnnotationAssertion( "LINCS:LSM-2936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10456691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18191158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1864117") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26096164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27252039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27790936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28468029") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31643633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32060505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33422534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4026507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8325058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8367615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9277026") AnnotationAssertion( "Wikipedia:Protriptyline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Protriptyline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene") AnnotationAssertion(Annotation( "ChemIDplus") "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine") AnnotationAssertion(Annotation( "ChemIDplus") "amimetilina") AnnotationAssertion( "CHEBI:8597") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "protriptyline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ivabradine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of ivabradine.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H37N2O5") AnnotationAssertion( "InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1") AnnotationAssertion( "ACRHBAYQBXXRTO-OAQYLSRUSA-O") AnnotationAssertion( "469.59250") AnnotationAssertion( "469.26970") AnnotationAssertion( "COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}-3-(7,8-dimethoxy-2-oxo-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-N-methylpropan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ivabradine cation") AnnotationAssertion( "CHEBI:85972") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ivabradine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (edoxaban) AnnotationAssertion( "A monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism.") AnnotationAssertion( "0") AnnotationAssertion( "C24H30ClN7O4S") AnnotationAssertion( "InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1") AnnotationAssertion( "HGVDHZBSSITLCT-JLJPHGGASA-N") AnnotationAssertion( "548.05800") AnnotationAssertion( "547.17685") AnnotationAssertion( "CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:480449-70-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:480449-70-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4897") AnnotationAssertion( "KEGG:D09710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24911450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24973057") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25311731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25403645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25416564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25419685") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25566930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25596250") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25653574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25669624") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25687352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25732432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25769357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25769361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25791908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25809373") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25855704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25925842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25965706") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25966665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25969414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25971288") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26011596") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26019695") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11407476") AnnotationAssertion( "Wikipedia:Edoxaban") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N(1)-(5-chloropyridin-2-yl)-N(2)-{(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl}ethanediamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "DU-176") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "edoxaban") AnnotationAssertion( "CHEBI:85973") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "edoxaban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (edoxaban(1+)) AnnotationAssertion( "An organic cation obtained by protonation of edoxaban.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H31ClN7O4S") AnnotationAssertion( "InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/p+1/t13-,15-,17+/m0/s1") AnnotationAssertion( "HGVDHZBSSITLCT-JLJPHGGASA-O") AnnotationAssertion( "549.06500") AnnotationAssertion( "548.18413") AnnotationAssertion( "[H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "edoxaban cation") AnnotationAssertion( "CHEBI:85976") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "edoxaban(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (isavuconazonium) AnnotationAssertion( "An organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis).") AnnotationAssertion( "+1") AnnotationAssertion( "C35H35F2N8O5S") AnnotationAssertion( "InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1") AnnotationAssertion( "RSWOJTICKMKTER-QXLBVTBOSA-N") AnnotationAssertion( "717.76400") AnnotationAssertion( "717.24137") AnnotationAssertion( "CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:742049-41-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4947") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2-{[(1-{1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium-4-yl}ethoxy)carbonyl](methyl)amino}pyridin-3-yl)methyl N-methylglycinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "BAL-8557") AnnotationAssertion(Annotation( "ChemIDplus") "Isavuconazonium ion") AnnotationAssertion( "CHEBI:85978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "isavuconazonium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (eluxadoline) AnnotationAssertion( "An amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of irritable bowel syndrome with diarrhoea.") AnnotationAssertion( "0") AnnotationAssertion( "C32H35N5O5") AnnotationAssertion( "InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1") AnnotationAssertion( "QFNHIDANIVGXPE-FNZWTVRRSA-N") AnnotationAssertion( "569.65080") AnnotationAssertion( "569.26382") AnnotationAssertion( "COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:864821-90-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:864821-90-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5001") AnnotationAssertion( "KEGG:D10403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23583433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25261794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25491493") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12390967") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-({(4-carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Viberzi") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "eluxadoline") AnnotationAssertion( "CHEBI:85980") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "eluxadoline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (avibactam) AnnotationAssertion( "A member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis.") AnnotationAssertion( "0") AnnotationAssertion( "C7H11N3O6S") AnnotationAssertion( "InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1") AnnotationAssertion( "NDCUAPJVLWFHHB-UHNVWZDZSA-N") AnnotationAssertion( "265.24400") AnnotationAssertion( "265.03686") AnnotationAssertion( "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1192500-31-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25361682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25406838") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25444674") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25487794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25583732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25645843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25666153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25691639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25737290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25748553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25753646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25813217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25845861") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25845862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25957381") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25963984") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25979639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25987638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024868") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22542284") AnnotationAssertion( "Wikipedia:Avibactam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "NXL 104") AnnotationAssertion(Annotation( "ChemIDplus") "NXL104") AnnotationAssertion( "CHEBI:85984") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avibactam") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (avibactam(1-)) AnnotationAssertion( "An organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group.") AnnotationAssertion( "-1") AnnotationAssertion( "C7H10N3O6S") AnnotationAssertion( "InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1") AnnotationAssertion( "NDCUAPJVLWFHHB-UHNVWZDZSA-M") AnnotationAssertion( "264.23600") AnnotationAssertion( "264.02958") AnnotationAssertion( "NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxy}sulfonyl)oxidanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "avibactam anion") AnnotationAssertion( "CHEBI:85988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "avibactam(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (panobinostat) AnnotationAssertion( "A hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma.") AnnotationAssertion( "0") AnnotationAssertion( "C21H23N3O2") AnnotationAssertion( "InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+") AnnotationAssertion( "FPOHNWQLNRZRFC-ZHACJKMWSA-N") AnnotationAssertion( "349.42620") AnnotationAssertion( "349.17903") AnnotationAssertion( "Cc1[nH]c2ccccc2c1CCNCc1ccc(\\C=C\\C(=O)NO)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:404950-80-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:404950-80-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4682") AnnotationAssertion( "KEGG:D10319") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25305451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25377157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25410127") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25458954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25572329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25608569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25612941") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25628765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25710456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25802326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25837990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25870990") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25904215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25939707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25944617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26000292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26030093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26051506") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12257756") AnnotationAssertion( "Wikipedia:Panobinostat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N-hydroxy-3-[4-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "LBH 589") AnnotationAssertion(Annotation( "ChemIDplus") "LBH589") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "panobinostat") AnnotationAssertion( "CHEBI:85990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "panobinostat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (panobinostat(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino function of panobinostat.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H24N3O2") AnnotationAssertion( "InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/b11-10+") AnnotationAssertion( "FPOHNWQLNRZRFC-ZHACJKMWSA-O") AnnotationAssertion( "350.43360") AnnotationAssertion( "350.18630") AnnotationAssertion( "Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\\C=C\\C(=O)NO)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-({4-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}methyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "panobinostat cation") AnnotationAssertion( "CHEBI:85992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "panobinostat(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (palbociclib) AnnotationAssertion( "A member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29N7O2") AnnotationAssertion( "InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)") AnnotationAssertion( "AHJRHEGDXFFMBM-UHFFFAOYSA-N") AnnotationAssertion( "447.53280") AnnotationAssertion( "447.23827") AnnotationAssertion( "CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:571190-30-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:571190-30-2") AnnotationAssertion( "KEGG:D10372") AnnotationAssertion( "PDBeChem:LQQ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25417786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25494820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25501126") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25522918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25524798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25744718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25792301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25813205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26030518") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26036642") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:10219048") AnnotationAssertion( "Wikipedia:Palbociclib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-d)pyrimidin-7-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "IBRANCE") AnnotationAssertion(Annotation( "ChemIDplus") "PD 0332991") AnnotationAssertion(Annotation( "ChemIDplus") "PD 332991") AnnotationAssertion(Annotation( "ChemIDplus") "PD-0332991") AnnotationAssertion(Annotation( "ChemIDplus") "PD0332991") AnnotationAssertion(Annotation( "ChemIDplus") "UNII-G9ZF61LE7G") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "palbociclib") AnnotationAssertion( "CHEBI:85993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "palbociclib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lenvatinib) AnnotationAssertion( "A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine.") AnnotationAssertion( "0") AnnotationAssertion( "C21H19ClN4O4") AnnotationAssertion( "InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)") AnnotationAssertion( "WOSKHXYHFSIKNG-UHFFFAOYSA-N") AnnotationAssertion( "426.854") AnnotationAssertion( "426.10948") AnnotationAssertion( "C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:417716-92-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:417716-92-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4942") AnnotationAssertion( "KEGG:D09919") AnnotationAssertion( "PDBeChem:LEV") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25240824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25458359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25589937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25600977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25616432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25625428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25671254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25720434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25795101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25859118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25913680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25974026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26008987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26026266") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12096874") AnnotationAssertion( "Wikipedia:Lenvatinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-(3-Chloro-4-(N'-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide") AnnotationAssertion(Annotation( "ChemIDplus") "E 7080") AnnotationAssertion(Annotation( "ChemIDplus") "E7080") AnnotationAssertion(Annotation( "ChemIDplus") "UNII-EE083865G2") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "lenvatinib") AnnotationAssertion( "CHEBI:85994") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lenvatinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lenvatinib(1+)) AnnotationAssertion( "A quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H20ClN4O4") AnnotationAssertion( "InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)/p+1") AnnotationAssertion( "WOSKHXYHFSIKNG-UHFFFAOYSA-O") AnnotationAssertion( "427.862") AnnotationAssertion( "427.11676") AnnotationAssertion( "C=1(C(=CC2=C(C1)[NH+]=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-carbamoyl-4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinolin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "lenvatinib cation") AnnotationAssertion( "CHEBI:85998") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lenvatinib(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acyl-D-carnitine) AnnotationAssertion( "An O-acylcarnitine in which the carnitine component has D-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14NO4R") AnnotationAssertion( "188.201") AnnotationAssertion( "188.09228") AnnotationAssertion( "C[N+](C)(C)C[C@H](CC([O-])=O)OC([*])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "O-acyl-D-carnitines") AnnotationAssertion( "CHEBI:86043") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acyl-D-carnitine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (O-acetyl-D-carnitine) AnnotationAssertion( "An O-acyl-D-carnitine in which the acyl group specified is acetyl.") AnnotationAssertion( "0") AnnotationAssertion( "C9H17NO4") AnnotationAssertion( "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1") AnnotationAssertion( "RDHQFKQIGNGIED-QMMMGPOBSA-N") AnnotationAssertion( "203.23560") AnnotationAssertion( "203.11576") AnnotationAssertion( "CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86045") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "O-acetyl-D-carnitine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Pseudohypericin) AnnotationAssertion( "0") AnnotationAssertion( "C30H16O9") AnnotationAssertion( "InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3") AnnotationAssertion( "YXBUQQDFTYOHQI-UHFFFAOYSA-N") AnnotationAssertion( "520.444") AnnotationAssertion( "520.07943") AnnotationAssertion( "Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c1c1c5c(c(O)cc(O)c5c4=O)c4c(O)cc(O)c(c4c31)c2=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:55954-61-5") AnnotationAssertion( "KEGG:C10392") AnnotationAssertion( "KNApSAcK:C00002855") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pseudohypericin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pseudohypericin") SubClassOf( ) # Class: (rat metabolite) AnnotationAssertion( "Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Rattus norvegicus metabolite") AnnotationAssertion(Annotation( "ChEBI") "Rattus norvegicus metabolites") AnnotationAssertion(Annotation( "ChEBI") "rat metabolites") AnnotationAssertion( "CHEBI:86264") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rat metabolite") SubClassOf( ) # Class: (2',4',5',7'-tetrabromofluorescein) AnnotationAssertion( "A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7'.") AnnotationAssertion( "0") AnnotationAssertion( "C20H8Br4O5") AnnotationAssertion( "InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)") AnnotationAssertion( "AZXGXVQWEUFULR-UHFFFAOYSA-N") AnnotationAssertion( "647.89100") AnnotationAssertion( "643.71052") AnnotationAssertion( "OC(=O)c1ccccc1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:152-75-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15584238") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1301597") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 45380:2") AnnotationAssertion(Annotation( "ChemIDplus") "D & C Red No. 21") AnnotationAssertion(Annotation( "ChemIDplus") "Japan Red 223") AnnotationAssertion(Annotation( "ChemIDplus") "Red 21") AnnotationAssertion( "CHEBI:86277") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2',4',5',7'-tetrabromofluorescein") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (picrate anion) AnnotationAssertion( "A phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C6H2N3O7") AnnotationAssertion( "InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H/p-1") AnnotationAssertion( "OXNIZHLAWKMVMX-UHFFFAOYSA-M") AnnotationAssertion( "228.09650") AnnotationAssertion( "227.98982") AnnotationAssertion( "[O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O") AnnotationAssertion( "MetaCyc:CPD-17566") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3595189") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trinitrophenolate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,4,6-trinitrophenoxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2,4,6-trinitrophenolate ion") AnnotationAssertion(Annotation( "ChEBI") "2,4,6-trinitrophenoxide ion") AnnotationAssertion(Annotation( "ChEBI") "picrate") AnnotationAssertion(Annotation( "ChEBI") "picrate ion") AnnotationAssertion( "CHEBI:86297") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "picrate anion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (butamben(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the amino group of butamben.") AnnotationAssertion( "+1") AnnotationAssertion( "C11H16NO2") AnnotationAssertion( "InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3/p+1") AnnotationAssertion( "IUWVALYLNVXWKX-UHFFFAOYSA-O") AnnotationAssertion( "194.24970") AnnotationAssertion( "194.11756") AnnotationAssertion( "CCCCOC(=O)c1ccc([NH3+])cc1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86302") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "butamben(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl sulfide) AnnotationAssertion( "Any aliphatic sulfide in which at least one of the organyl groups attached to the sulfur is a methyl group.") AnnotationAssertion( "0") AnnotationAssertion( "CH3SR") AnnotationAssertion( "47.101") AnnotationAssertion( "46.99555") AnnotationAssertion( "CS[*]") AnnotationAssertion( "CHEBI:25260") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Methyl-thioethers") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a methyl thioether") AnnotationAssertion(Annotation( "ChEBI") "methyl sulfides") AnnotationAssertion(Annotation( "ChEBI") "methyl thioether") AnnotationAssertion(Annotation( "ChEBI") "methyl thioethers") AnnotationAssertion( "CHEBI:86315") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl sulfide") SubClassOf( ) # Class: (alkaloid antibiotic) AnnotationAssertion( "Any alkaloid that has significant antibiotic properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alkaloid antibiotics") AnnotationAssertion( "CHEBI:86322") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alkaloid antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (conazole antifungal agent) AnnotationAssertion( "A compound that has a structure that is related to miconazole, contains an azole (imidazole or triazole) moiety, and has significant systemic antifungal properties. They inhibit cytochrome P450-dependent enzymes (particularly C14-demethylase) involved in the biosynthesis of ergosterol, which is required for fungal cell membrane structure and function.") AnnotationAssertion( "CHEBI:60593") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "azole antibiotic") AnnotationAssertion(Annotation( "ChEBI") "azole antibiotics") AnnotationAssertion(Annotation( "ChEBI") "conazole antifungal agents") AnnotationAssertion( "CHEBI:86323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "conazole antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinolone antibiotic) AnnotationAssertion( "An organonitrogen heterocyclic antibiotic whose structure contains a quinolone or quinolone-related skeleton.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "quinolone antibiotics") AnnotationAssertion( "CHEBI:86324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinolone antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antifungal drug) AnnotationAssertion( "Any antifungal agent used to prevent or treat fungal infections in humans or animals.") AnnotationAssertion( "Wikipedia:Antifungal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal drug") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal drugs") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal medication") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal medications") AnnotationAssertion(Annotation( "ChEBI") "antifungal drugs") AnnotationAssertion(Annotation( "ChEBI") "antifungal medication") AnnotationAssertion(Annotation( "ChEBI") "antifungal medications") AnnotationAssertion(Annotation( "ChEBI") "pharmaceutical fungicide") AnnotationAssertion(Annotation( "ChEBI") "pharmaceutical fungicides") AnnotationAssertion( "CHEBI:86327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifungal drug") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (antifungal agrochemical) AnnotationAssertion( "Any substance used in acriculture, horticulture, forestry, etc. for its fungicidal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "agrichemical fungicide") AnnotationAssertion(Annotation( "ChEBI") "agrichemical fungicides") AnnotationAssertion(Annotation( "ChEBI") "agrochemical fungicide") AnnotationAssertion(Annotation( "ChEBI") "agrochemical fungicides") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal agrichemical") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal agrichemicals") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal agrochemical") AnnotationAssertion(Annotation( "ChEBI") "anti-fungal agrochemicals") AnnotationAssertion(Annotation( "ChEBI") "antifungal agrichemical") AnnotationAssertion(Annotation( "ChEBI") "antifungal agrichemicals") AnnotationAssertion(Annotation( "ChEBI") "antifungal agrochemicals") AnnotationAssertion( "CHEBI:86328") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antifungal agrochemical") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (L-gluconic acid) AnnotationAssertion( "A gluconic acid having L-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12O7") AnnotationAssertion( "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m0/s1") AnnotationAssertion( "RGHNJXZEOKUKBD-KLVWXMOXSA-N") AnnotationAssertion( "196.15530") AnnotationAssertion( "196.05830") AnnotationAssertion( "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-gluconic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86359") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-gluconic acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese(II) sulfate) AnnotationAssertion( "A metal sulfate in which the metal component is manganese in the +2 oxidation state.") AnnotationAssertion( "0") AnnotationAssertion( "MnO4S") AnnotationAssertion( "InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2") AnnotationAssertion( "SQQMAOCOWKFBNP-UHFFFAOYSA-L") AnnotationAssertion( "151.00100") AnnotationAssertion( "150.88977") AnnotationAssertion( "[Mn++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7785-87-7") AnnotationAssertion( "MetaCyc:CPD0-1608") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11343137") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:14270535") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:28059988") AnnotationAssertion( "Wikipedia:Manganese(II)_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(2+) sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese monosulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese sulfate anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese sulphate") AnnotationAssertion(Annotation( "ChemIDplus") "Manganous sulfate") AnnotationAssertion(Annotation( "ChEBI") "MnSO4") AnnotationAssertion(Annotation( "ChEBI") "manganese(2+) sulfate") AnnotationAssertion(Annotation( "ChEBI") "manganese(2+) sulphate") AnnotationAssertion(Annotation( "ChEBI") "manganese(II) sulphate") AnnotationAssertion( "CHEBI:86360") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese(II) sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (manganese(II) sulfate monohydrate) AnnotationAssertion( "A hydrate that is the monohydrate form of manganese(II) sulfate.") AnnotationAssertion( "0") AnnotationAssertion( "H2MnO5S") AnnotationAssertion( "InChI=1S/Mn.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+2;;/p-2") AnnotationAssertion( "ISPYRSDWRDQNSW-UHFFFAOYSA-L") AnnotationAssertion( "169.01600") AnnotationAssertion( "168.90034") AnnotationAssertion( "O.[Mn++].[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10034-96-5") AnnotationAssertion( "KEGG:D04854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26097037") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13153017") AnnotationAssertion( "Wikipedia:Manganese(II)_sulfate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "manganese(2+) sulfate--water (1/1)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese sulfate hydrate") AnnotationAssertion(Annotation( "ChemIDplus") "Manganese sulfate monohydrate") AnnotationAssertion(Annotation( "ChemIDplus") "Manganous sulfate monohydrate") AnnotationAssertion(Annotation( "ChEBI") "MnSO4.H2O") AnnotationAssertion(Annotation( "ChEBI") "manganese(2+) sulfate monohydrate") AnnotationAssertion(Annotation( "ChEBI") "manganese(2+) sulphate monohydrate") AnnotationAssertion(Annotation( "ChEBI") "manganese(II) sulphate monohydrate") AnnotationAssertion( "CHEBI:86364") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "manganese(II) sulfate monohydrate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (amorolfine(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of amorolfine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H36NO") AnnotationAssertion( "InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/p+1/t16?,17-,18+") AnnotationAssertion( "MQHLMHIZUIDKOO-AYHJJNSGSA-O") AnnotationAssertion( "318.51610") AnnotationAssertion( "318.27914") AnnotationAssertion( "CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@H](C)O[C@H](C)C2)cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(2R,6S)-2,6-dimethyl-4-{2-methyl-3-[4-(2-methylbutan-2-yl)phenyl]propyl}morpholin-4-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86380") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amorolfine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 5.3.3.* (intramolecular oxidase transposing C=C bonds) inhibitor) AnnotationAssertion( "An EC 5.3.* (intramolecular oxidoreductase) inhibitor that inhibits the action of any such enzyme that transposes C=C bonds (EC 5.3.3.*).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.* (intramolecular oxidase transposing C=C bonds) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.* inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.* inhibitors") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidase transposing C=C bonds inhibitor (EC 5.3.3.*) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "intramolecular oxidase transposing C=C bonds inhibitor (EC 5.3.3.*) inhibitors") AnnotationAssertion( "CHEBI:86383") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.3.3.* (intramolecular oxidase transposing C=C bonds) inhibitor") SubClassOf( ) # Class: (EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor) AnnotationAssertion( "An EC 5.3.3.* (intramolecular oxidase transposing C=C bonds) inhibitor that interferes with the action of a cholestenol Delta-isomerase (EC 5.3.3.5).") AnnotationAssertion( "Wikipedia:Cholestenol_Delta-isomerase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Delta(7)-cholestenol Delta(7)-Delta(8)-isomerase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Delta(7)-cholestenol Delta(7)-Delta(8)-isomerase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.5 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 5.3.3.5 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cholestenol Delta-isomerase (EC 5.3.3.5) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cholestenol Delta-isomerase (EC 5.3.3.5) inhibitors") AnnotationAssertion( "CHEBI:86385") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor") SubClassOf( ) # Class: (imidazole antifungal agent) AnnotationAssertion( "A compound that has significant antifungal properties whose structure contains an imidazole moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazole antifungal agents") AnnotationAssertion( "CHEBI:86420") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazole antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-nitrophenols) AnnotationAssertion( "A mononitrophenol that is 2-nitrophenol and its derivatives resulting from substitution of one or more of the hydrogens attached to the benzene ring by a non-nitro group.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-nitrophenols") SubClassOf( ) # Class: (triazole antifungal agent) AnnotationAssertion( "A member of the class of triazole that has significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazole antifungal agents") AnnotationAssertion( "CHEBI:86426") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazole antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (potassium aluminium sulfate) AnnotationAssertion( "A metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2.") AnnotationAssertion( "0") AnnotationAssertion( "AlKO8S2") AnnotationAssertion( "InChI=1S/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4") AnnotationAssertion( "GRLPQNLYRHEGIJ-UHFFFAOYSA-J") AnnotationAssertion( "258.20500") AnnotationAssertion( "257.84870") AnnotationAssertion( "[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10043-67-1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11323401") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:27446053") AnnotationAssertion( "Wikipedia:Potassium_alum") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "aluminium potassium sulfate (1/1/2)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "AlK(SO4)2") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminium potassium bis(sulphate)") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum potassium alum") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum potassium disulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Aluminum potassium sulfate") AnnotationAssertion(Annotation( "ChemIDplus") "Burnt potassium alum") AnnotationAssertion(Annotation( "ChemIDplus") "Potash alum") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium alum") AnnotationAssertion(Annotation( "ChemIDplus") "Potassium aluminum alum") AnnotationAssertion(Annotation( "ChEBI") "potassium aluminum disulfate") AnnotationAssertion( "CHEBI:86463") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "potassium aluminium sulfate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrite) AnnotationAssertion( "An iron sulfide mineral with formula FeS2.") AnnotationAssertion( "0") AnnotationAssertion( "FeS2") AnnotationAssertion( "InChI=1S/Fe.S2/c;1-2/q+2;-2") AnnotationAssertion( "NIFIFKQPDTWWGU-UHFFFAOYSA-N") AnnotationAssertion( "119.97500") AnnotationAssertion( "119.87908") AnnotationAssertion( "[Fe++].[S-][S-]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1309-36-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1309-36-0") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25381488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25588180") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25644191") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25646928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25666234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25714842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25720669") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25792435") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25804530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25935408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25941034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25970929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26026959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26077541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26087015") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11329938") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:16539389") AnnotationAssertion( "Wikipedia:Pyrite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "iron(2+) disulfide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "FeS2") AnnotationAssertion(Annotation( "ChEBI") "fool's gold") AnnotationAssertion(Annotation( "ChEBI") "iron disulfide") AnnotationAssertion(Annotation( "ChEBI") "iron persulfide") AnnotationAssertion( "CHEBI:86471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium sulfite) AnnotationAssertion( "An inorganic sodium salt having sulfite as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "Na2O3S") AnnotationAssertion( "InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2") AnnotationAssertion( "GEHJYWRUCIMESM-UHFFFAOYSA-L") AnnotationAssertion( "126.04300") AnnotationAssertion( "125.93635") AnnotationAssertion( "[Na+].[Na+].[O-]S([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7757-83-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:7757-83-7") AnnotationAssertion( "KEGG:D09002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25700864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25760079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25807904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26114269") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8156740") AnnotationAssertion( "Wikipedia:Sodium_sulfite") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium sulfite") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Anhydrous sodium sulfite") AnnotationAssertion(Annotation( "KEGG_DRUG") "Dried sodium sulfite") AnnotationAssertion(Annotation( "ChEBI") "Na2SO3") AnnotationAssertion(Annotation( "ChemIDplus") "Natrium sulfurosum") AnnotationAssertion(Annotation( "ChemIDplus") "Natriumsulfid") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium sulfite anhydrous") AnnotationAssertion(Annotation( "ChemIDplus") "Sodium sulphite") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfurous acid, disodium salt") AnnotationAssertion( "CHEBI:86477") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sodium sulfite") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antibiotic antifungal agent) AnnotationAssertion( "Heteroorganic entities that are microbial metabolites (or compounds derived from them) which have significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antibiotic antifungal agents") AnnotationAssertion( "CHEBI:86478") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibiotic antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (botanical anti-fungal agent) AnnotationAssertion( "Heteroorganic entities that are plant metabolites which have significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "botanical anti-fungal agents") AnnotationAssertion( "CHEBI:86494") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "botanical anti-fungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor) AnnotationAssertion( "An EC 1.14.13.* (oxidoreductase acting on paired donors, incorporating 1 atom of oxygen, with NADH or NADPH as one donor) inhibitor that interferes with the action of EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase).") AnnotationAssertion( "Wikipedia:CYP3A4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CYP3A4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYP3A4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "CYP4A21 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "CYP4A21 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.97 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 1.14.13.97 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 3A4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytochrome P450 3A4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate 6alpha-hydroxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate 6alpha-hydroxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate 6alpha-monooxygenase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate 6alpha-monooxygenase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate,NADPH:oxygen oxidoreductase (6alpha-hydroxylating) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "taurochenodeoxycholate,NADPH:oxygen oxidoreductase (6alpha-hydroxylating) inhibitors") AnnotationAssertion( "CHEBI:86501") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor") SubClassOf( ) # Class: (alpha-aminobutyrate) AnnotationAssertion( "An alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C4H8NO2") AnnotationAssertion( "InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1") AnnotationAssertion( "QWCKQJZIFLGMSD-UHFFFAOYSA-M") AnnotationAssertion( "102.11240") AnnotationAssertion( "102.05605") AnnotationAssertion( "CCC(N)C([O-])=O") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24023812") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-aminobutanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-aminobutyrate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrantel) AnnotationAssertion( "A carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (E)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'.") AnnotationAssertion( "0") AnnotationAssertion( "C11H14N2S") AnnotationAssertion( "InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+") AnnotationAssertion( "YSAUAVHXTIETRK-AATRIKPKSA-N") AnnotationAssertion( "206.30700") AnnotationAssertion( "206.08777") AnnotationAssertion( "CN1CCCN=C1\\C=C\\c1cccs1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15686-83-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:15686-83-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2999") AnnotationAssertion( "KEGG:C07409") AnnotationAssertion( "KEGG:D08451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20307935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21689886") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2619378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5124439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:552733") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7402460") AnnotationAssertion( "Patent:BE658987") AnnotationAssertion( "Patent:US3502661") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:518505") AnnotationAssertion( "Wikipedia:Pyrantel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-2-[(E)-2-(2-thienyl)vinyl]-1,4,5,6-tetrahydropyrimidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pirantel") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pyrantel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrantel") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrantelum") AnnotationAssertion( "CHEBI:8654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrantel") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-methoxyacetophenone) AnnotationAssertion( "A member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10O2") AnnotationAssertion( "InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3") AnnotationAssertion( "NTPLXRHDUXRPNE-UHFFFAOYSA-N") AnnotationAssertion( "150.17450") AnnotationAssertion( "150.06808") AnnotationAssertion( "COc1ccc(cc1)C(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100-06-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:100-06-1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26044365") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:742313") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(4-methoxyphenyl)ethan-1-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-acetylanisole") AnnotationAssertion(Annotation( "ChemIDplus") "4-methoxyphenyl methyl ketone") AnnotationAssertion(Annotation( "ChemIDplus") "acetanisole") AnnotationAssertion( "CHEBI:86567") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-methoxyacetophenone") SubClassOf( ) SubClassOf( ) # Class: (Pyridostigmine) AnnotationAssertion( "+1") AnnotationAssertion( "C9H13N2O2") AnnotationAssertion( "InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1") AnnotationAssertion( "RVOLLAQWKVFTGE-UHFFFAOYSA-N") AnnotationAssertion( "181.212") AnnotationAssertion( "181.09715") AnnotationAssertion( "CN(C)C(=O)Oc1ccc[n+](C)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:155-97-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2330") AnnotationAssertion( "HMDB:HMDB0014685") AnnotationAssertion( "KEGG:C07410") AnnotationAssertion( "LINCS:LSM-5770") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Pyridostigmine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pyridostigmine bromide") AnnotationAssertion(Annotation( "DrugCentral") "pyridostigmine iodide") AnnotationAssertion( "CHEBI:8665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Pyridostigmine") SubClassOf( ) # Class: (pyrimethamine) AnnotationAssertion( "An aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis.") AnnotationAssertion( "0") AnnotationAssertion( "C12H13ClN4") AnnotationAssertion( "InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)") AnnotationAssertion( "WKSAUQYGYAYLPV-UHFFFAOYSA-N") AnnotationAssertion( "248.71100") AnnotationAssertion( "248.08287") AnnotationAssertion( "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:219864") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-14-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-14-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-14-0") AnnotationAssertion( "DrugBank:DB00205") AnnotationAssertion( "HMDB:HMDB0014350") AnnotationAssertion( "KEGG:C07391") AnnotationAssertion( "KEGG:D00488") AnnotationAssertion( "LINCS:LSM-3967") AnnotationAssertion( "PDBeChem:CP6") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11257045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11313656") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12543697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16157660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19435820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3377143") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:219864") AnnotationAssertion( "VSDB:1912") AnnotationAssertion( "Wikipedia:Pyrimethamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine") AnnotationAssertion(Annotation( "DrugBank") "CD") AnnotationAssertion(Annotation( "DrugBank") "Chloridine") AnnotationAssertion(Annotation( "DrugBank") "Chloridyn") AnnotationAssertion(Annotation( "ChemIDplus") "Diaminopyritamin") AnnotationAssertion(Annotation( "ChemIDplus") "Ethylpyrimidine") AnnotationAssertion(Annotation( "DrugBank") "Primethamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pirimetamina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pyrimethamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "pyrimethamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "pyrimethaminum") AnnotationAssertion( "CHEBI:8673") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimethamine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrvinium) AnnotationAssertion( "A quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents.") AnnotationAssertion( "+1") AnnotationAssertion( "C26H28N3") AnnotationAssertion( "InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1") AnnotationAssertion( "QMHSXPLYMTVAMK-UHFFFAOYSA-N") AnnotationAssertion( "382.52060") AnnotationAssertion( "382.22777") AnnotationAssertion( "CN(C)c1ccc2[n+](C)c(\\C=C\\c3cc(C)n(c3C)-c3ccccc3)ccc2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7187-62-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7187-62-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2335") AnnotationAssertion( "KEGG:C07412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22332749") AnnotationAssertion( "Patent:GB834990") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4159167") AnnotationAssertion( "Wikipedia:Pyrvinium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8687") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrvinium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Quazepam) AnnotationAssertion( "0") AnnotationAssertion( "C17H11ClF4N2S") AnnotationAssertion( "InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2") AnnotationAssertion( "IKMPWMZBZSAONZ-UHFFFAOYSA-N") AnnotationAssertion( "386.796") AnnotationAssertion( "386.02676") AnnotationAssertion( "Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:36735-22-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2336") AnnotationAssertion( "HMDB:HMDB0015528") AnnotationAssertion( "KEGG:C07336") AnnotationAssertion( "KEGG:D00457") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "Sch 16134") AnnotationAssertion(Annotation( "DrugCentral") "Sch-16134") AnnotationAssertion(Annotation( "DrugCentral") "prosedar") AnnotationAssertion(Annotation( "DrugCentral") "quazium") AnnotationAssertion( "CHEBI:8694") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Quazepam") SubClassOf( ) # Class: (loperamide(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino function of loperamide.") AnnotationAssertion( "+1") AnnotationAssertion( "C29H34ClN2O2") AnnotationAssertion( "InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1") AnnotationAssertion( "RDOIQAHITMMDAJ-UHFFFAOYSA-O") AnnotationAssertion( "478.04500") AnnotationAssertion( "477.23033") AnnotationAssertion( "CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(4-chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "loperamide cation") AnnotationAssertion( "CHEBI:86969") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "loperamide(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine) AnnotationAssertion( "An aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H18F3NO") AnnotationAssertion( "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3") AnnotationAssertion( "RTHCYVBBDHJXIQ-UHFFFAOYSA-N") AnnotationAssertion( "309.32610") AnnotationAssertion( "309.13405") AnnotationAssertion( "CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1") AnnotationAssertion( "LINCS:LSM-1449") AnnotationAssertion( "VSDB:1851") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:86990") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-fluoxetine) AnnotationAssertion( "An N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine].") AnnotationAssertion( "0") AnnotationAssertion( "C17H18F3NO") AnnotationAssertion( "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1") AnnotationAssertion( "RTHCYVBBDHJXIQ-MRXNPFEDSA-N") AnnotationAssertion( "309.32610") AnnotationAssertion( "309.13405") AnnotationAssertion( "CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:100568-03-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19788198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20663810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22923967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23885544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24997906") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4356432") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-fluoxetine") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-fluoxetine") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-N-methyl-3-(4-trifluoromethylphenyloxy)-3-(phenyl)propylamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-N-methyl-3-phenyl-3-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]propylamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-N-methyl-gamma-(4-trifluoromethylphenoxy)-3-phenylpropylamine") AnnotationAssertion(Annotation( "ChEBI") "(R)-Prozac") AnnotationAssertion( "CHEBI:86991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-fluoxetine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-fluoxetine) AnnotationAssertion( "An N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine].") AnnotationAssertion( "0") AnnotationAssertion( "C17H18F3NO") AnnotationAssertion( "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1") AnnotationAssertion( "RTHCYVBBDHJXIQ-INIZCTEOSA-N") AnnotationAssertion( "309.32610") AnnotationAssertion( "309.13405") AnnotationAssertion( "CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19144769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19788198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20663810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22903652") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22923967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23885544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24464553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24997906") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4356433") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-fluoxetine") AnnotationAssertion(Annotation( "ChEBI") "(S)-(-)-fluoxetine") AnnotationAssertion(Annotation( "ChEBI") "(S)-N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-N-methyl-3-(4-trifluoromethylphenyloxy)-3-(phenyl)propylamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-N-methyl-3-phenyl-3-[(alpha,alpha,alpha-trifluoro-p-tolyl)oxy]propylamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-N-methyl-gamma-(4-trifluoromethylphenoxy)-3-phenylpropylamine") AnnotationAssertion(Annotation( "ChEBI") "(S)-Prozac") AnnotationAssertion( "CHEBI:86992") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-fluoxetine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-fluoxetine(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the amino group of (R)-fluoxetine.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H19F3NO") AnnotationAssertion( "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m1/s1") AnnotationAssertion( "RTHCYVBBDHJXIQ-MRXNPFEDSA-O") AnnotationAssertion( "310.33350") AnnotationAssertion( "310.14133") AnnotationAssertion( "C[NH2+]CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:25263171") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-fluoxetine(1+)") AnnotationAssertion( "CHEBI:86993") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-fluoxetine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-fluoxetine(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the amino group of (S)-fluoxetine.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H19F3NO") AnnotationAssertion( "InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1") AnnotationAssertion( "RTHCYVBBDHJXIQ-INIZCTEOSA-O") AnnotationAssertion( "310.33350") AnnotationAssertion( "310.14133") AnnotationAssertion( "C[NH2+]CC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:25263174") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-fluoxetine(1+)") AnnotationAssertion( "CHEBI:86995") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-fluoxetine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic fungicide) AnnotationAssertion( "An organic aromatic compound that has been used as a fungicide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "aromatic fungicides") AnnotationAssertion( "CHEBI:87034") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic fungicide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzimidazole fungicide) AnnotationAssertion( "Compounds that contain a benzimidazole moiety as a key feature of their structure and which have been used as fungicides.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzimidazole fungicides") AnnotationAssertion( "CHEBI:87036") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazole fungicide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (bridged diphenyl fungicide) AnnotationAssertion( "Any organic aromatic compound containing two phenyl (or substituted phenyl) groups attached to a single carbon or heteroatom and which has been used as a fungicide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "bridged diphenyl fungicides") AnnotationAssertion( "CHEBI:87039") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "bridged diphenyl fungicide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (agaropectin) AnnotationAssertion( "A mixture of polysaccharides made up from alternating D-galactose and 3,6-anhydro-alpha-L-galactopyranose residues joined by beta-(1->3)-linkages. Some of the galactosyl units may be sulfated. Agaropectin provides the viscous properties of agar.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:9046-34-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3233393") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87040") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "agaropectin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbamate fungicide) AnnotationAssertion( "Compounds that contain a carbamate ester moiety as a key feature of their structure and which have been used as fungicides.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "carbamate fungicides") AnnotationAssertion( "CHEBI:87061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "carbamate fungicide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzimidazolylcarbamate fungicide) AnnotationAssertion( "Any carbamate fungicide that contains a benzimidazolyl group attached to the nitrogen of the carbamate moiety.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzimidazolylcarbamate fungicides") AnnotationAssertion( "CHEBI:87064") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzimidazolylcarbamate fungicide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (imidazole antifungal drug) AnnotationAssertion( "Any imidazole antifungal agent that has been used for the treatment of fungal infections in humans or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "imidazole antifungal drugs") AnnotationAssertion( "CHEBI:87069") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "imidazole antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quetiapine) AnnotationAssertion( "0") AnnotationAssertion( "C21H25N3O2S") AnnotationAssertion( "InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2") AnnotationAssertion( "URKOMYMAXPYINW-UHFFFAOYSA-N") AnnotationAssertion( "383.50700") AnnotationAssertion( "383.16675") AnnotationAssertion( "OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:111974-69-7") AnnotationAssertion( "DrugBank:DB01224") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2337") AnnotationAssertion( "KEGG:C07397") AnnotationAssertion( "KEGG:D08456") AnnotationAssertion( "LINCS:LSM-3543") AnnotationAssertion( "Patent:EP240228") AnnotationAssertion( "Patent:US4879288") AnnotationAssertion( "Wikipedia:Quetiapine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quetiapine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "quetiapina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "quetiapine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "quetiapinum") AnnotationAssertion( "CHEBI:8707") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quetiapine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (conazole antifungal drug) AnnotationAssertion( "Any conazole antifungal agent that has been used for the treatment of fungal infections in animals or humans.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "conazole antifungal drugs") AnnotationAssertion( "CHEBI:87071") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "conazole antifungal drug") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triazole antifungal drug) AnnotationAssertion( "Any triazole antifungal agent that has been used for the treatment of fungal infections in humans or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "triazole antifungal drugs") AnnotationAssertion( "CHEBI:87101") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazole antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinacrine) AnnotationAssertion( "A member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9.") AnnotationAssertion( "0") AnnotationAssertion( "C23H30ClN3O") AnnotationAssertion( "InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)") AnnotationAssertion( "GPKJTRJOBQGKQK-UHFFFAOYSA-N") AnnotationAssertion( "399.95700") AnnotationAssertion( "399.20774") AnnotationAssertion( "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:497807") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:95500") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:83-89-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:83-89-6") AnnotationAssertion( "DrugBank:DB01103") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2338") AnnotationAssertion( "HMDB:HMDB0015235") AnnotationAssertion( "KEGG:C07339") AnnotationAssertion( "KEGG:D08179") AnnotationAssertion( "LINCS:LSM-1577") AnnotationAssertion( "MetaCyc:ATABRINE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11339632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11908878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747949") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:95500") AnnotationAssertion( "Wikipedia:Quinacrine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinacrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine") AnnotationAssertion(Annotation( "ChemIDplus") "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine") AnnotationAssertion(Annotation( "ChemIDplus") "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mepacrine") AnnotationAssertion(Annotation( "ChemIDplus") "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine") AnnotationAssertion(Annotation( "ChemIDplus") "mepacrine") AnnotationAssertion( "CHEBI:8711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinacrine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antibiotic antifungal drug) AnnotationAssertion( "Any antibiotic antifungal agent used to treat fungal infections in humans or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antibiotic antifungal drugs") AnnotationAssertion( "CHEBI:87113") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibiotic antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antibiotic fungicide) AnnotationAssertion( "Any antibiotic antifungal agent that has been used as a fungicide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antibiotic fungicides") AnnotationAssertion( "CHEBI:87114") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antibiotic fungicide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythrosin) AnnotationAssertion( "An organoiodine compound that is the ring opened tautomer of fluorescein substituted at positions 2, 4, 5 and 7 by iodo groups.") AnnotationAssertion( "0") AnnotationAssertion( "C20H10I4O5") AnnotationAssertion( "InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)") AnnotationAssertion( "WTOSNONTQZJEBC-UHFFFAOYSA-N") AnnotationAssertion( "837.90830") AnnotationAssertion( "837.67070") AnnotationAssertion( "OC(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C(O)=C2I") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:548-25-4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,4,5,7-Tetraiodofluorescein") AnnotationAssertion(Annotation( "ChemIDplus") "Erythrosin(E)") AnnotationAssertion(Annotation( "ChemIDplus") "NSC 4905") AnnotationAssertion(Annotation( "ChEBI") "acid red 51 (free acid form)") AnnotationAssertion(Annotation( "ChEBI") "erythrosin B free acid") AnnotationAssertion( "CHEBI:87117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythrosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (erythrosin(2-)) AnnotationAssertion( "A benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H8I4O5") AnnotationAssertion( "InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)/p-2") AnnotationAssertion( "WTOSNONTQZJEBC-UHFFFAOYSA-L") AnnotationAssertion( "835.89350") AnnotationAssertion( "835.65615") AnnotationAssertion( "[O-]C(=O)c1ccccc1C1=C2C=C(I)C(=O)C(I)=C2OC2C1C=C(I)C([O-])=C2I") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythrosin(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (allylamine antifungal drug) AnnotationAssertion( "An organonitrogen compound that contains an amino group that is attached to a carbon which is itself attached to an olefinic carbon and which has been used as an antifungal drug.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1732066") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allylamine antifungal drugs") AnnotationAssertion( "CHEBI:87127") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "allylamine antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benzofuran antifungal drug) AnnotationAssertion( "Any member of the class of benzofurans which has been used as an antifungal drug.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzofuran antifungal drugs") AnnotationAssertion( "CHEBI:87128") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzofuran antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinapril) AnnotationAssertion( "A member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C25H30N2O5") AnnotationAssertion( "InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1") AnnotationAssertion( "JSDRRTOADPPCHY-HSQYWUDLSA-N") AnnotationAssertion( "438.517") AnnotationAssertion( "438.21547") AnnotationAssertion( "C1C2=C(C[C@H](N1C([C@@H](N[C@H](C(OCC)=O)CCC=3C=CC=CC3)C)=O)C(O)=O)C=CC=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85441-61-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85441-61-8") AnnotationAssertion( "DrugBank:DB00881") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2340") AnnotationAssertion( "KEGG:C07398") AnnotationAssertion( "KEGG:D03752") AnnotationAssertion( "LINCS:LSM-3620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17404826") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27165572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27169890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29980144") AnnotationAssertion( "Patent:US4344949") AnnotationAssertion( "Wikipedia:Quinapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-2-{(2S)-2-[(1S)-1-ethoxycarbonyl-3-phenylpropylamino]propanoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinapril") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(3S)-2-{N-[(2S)-1-ethoxycarbonyl-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quinapril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "quinapril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quinaprilum") AnnotationAssertion( "CHEBI:8713") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinapril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hydroxypyridone antifungal drug) AnnotationAssertion( "Any pyridone which is substituted on the nitrogen by a hydroxy group and which has been used as an antifungal drug.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "hydroxypyridone antifungal drugs") AnnotationAssertion( "CHEBI:87130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hydroxypyridone antifungal drug") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morpholine antifungal agent) AnnotationAssertion( "A member of the class of morpholines that has significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "morpholine antifungal agents") AnnotationAssertion( "CHEBI:87132") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morpholine antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (morpholine antifungal drug) AnnotationAssertion( "Any morpholine antifungal agent used to treat fungal infections in humans or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "morpholine antifungal drugs") AnnotationAssertion( "CHEBI:87135") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "morpholine antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinestrol) AnnotationAssertion( "0") AnnotationAssertion( "C25H32O2") AnnotationAssertion( "InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1") AnnotationAssertion( "PWZUUYSISTUNDW-VAFBSOEGSA-N") AnnotationAssertion( "364.52038") AnnotationAssertion( "364.24023") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC3CCCC3)ccc21") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3038592") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:152-43-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:152-43-2") AnnotationAssertion( "DrugBank:DB04575") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2342") AnnotationAssertion( "HMDB:HMDB0015579") AnnotationAssertion( "KEGG:C07619") AnnotationAssertion( "KEGG:D00576") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST02010037") AnnotationAssertion( "Patent:US3159543") AnnotationAssertion( "Patent:US3231567") AnnotationAssertion( "Wikipedia:Quinestrol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinestrol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "17-alpha-Ethinylestradiol 3-cyclopentyl ether") AnnotationAssertion(Annotation( "DrugBank") "17alpha-Ethynylestradiol 3-cyclopentyl ether") AnnotationAssertion(Annotation( "DrugBank") "Estradiol-17-beta 3-cyclopentyl ether") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Quilea") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quinestrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "quinestrolum") AnnotationAssertion( "CHEBI:8716") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinestrol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quinethazone) AnnotationAssertion( "A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2, 6 and 7 by ethyl, sulfamoyl and chloro groups respectively; a thiazide-like diuretic used to treat hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12ClN3O3S") AnnotationAssertion( "InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)") AnnotationAssertion( "AGMMTXLNIQSRCG-UHFFFAOYSA-N") AnnotationAssertion( "289.740") AnnotationAssertion( "289.02879") AnnotationAssertion( "C12=C(C=C(S(N)(=O)=O)C(=C1)Cl)C(NC(N2)CC)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:73-49-4") AnnotationAssertion( "KEGG:C07342") AnnotationAssertion( "KEGG:D00461") AnnotationAssertion( "LINCS:LSM-1666") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13953345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14066683") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14085918") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14160213") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4896145") AnnotationAssertion( "Patent:US9393221") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:818554") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-chloro-2-ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "7-chloro-2-ethyl-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulfonamide") AnnotationAssertion( "CHEBI:8717") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quinethazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (STAT3 inhibitor) AnnotationAssertion( "An inhibitor of signal transducer and activator of transcription 3 (STAT3)") AnnotationAssertion( "Wikipedia:STAT3") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "STAT3 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "signal transducer and activator of transcription 3 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "signal transducer and activator of transcription 3 inhibitors") AnnotationAssertion( "CHEBI:87183") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "STAT3 inhibitor") SubClassOf( ) SubClassOf( ) # Class: (hexamidine) AnnotationAssertion( "A polyether that is the bis(4-guanidinophenyl) ether of hexane-1,6-diol.") AnnotationAssertion( "0") AnnotationAssertion( "C20H26N4O2") AnnotationAssertion( "InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)") AnnotationAssertion( "OQLKNTOKMBVBKV-UHFFFAOYSA-N") AnnotationAssertion( "354.44600") AnnotationAssertion( "354.20558") AnnotationAssertion( "NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:3811-75-4") AnnotationAssertion( "DrugBank:DB03808") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3275") AnnotationAssertion(Annotation( "KEGG COMPOUND") "KEGG:D07206") AnnotationAssertion( "PDBeChem:DID") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25169145") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25779009") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26235920") AnnotationAssertion( "Patent:EP93186") AnnotationAssertion( "Patent:GB507565") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2599985") AnnotationAssertion( "Wikipedia:Hexamidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[hexane-1,6-diylbis(oxy)]di(benzene-1-carboximidamide)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(1,6-Hexanediylbis(oxy))bis-benzenecarboximidamide") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(Hexamethylenedioxy)dibenzamidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hexamidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hexamidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "hexamidinum") AnnotationAssertion( "CHEBI:87184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexamidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (florfenicol) AnnotationAssertion( "A carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14Cl2FNO4S") AnnotationAssertion( "InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1") AnnotationAssertion( "AYIRNRDRBQJXIF-NXEZZACHSA-N") AnnotationAssertion( "358.21300") AnnotationAssertion( "357.00046") AnnotationAssertion( "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:73231-34-2") AnnotationAssertion( "KEGG:D04194") AnnotationAssertion( "LINCS:LSM-5287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25287575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25395188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25567063") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25572306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25612770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25614968") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25618189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25623169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25675893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25686865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25706107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25723132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25744433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25771961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25827198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25830490") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25886128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25886555") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25891823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25913426") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25973625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26025252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26049592") AnnotationAssertion( "Patent:EP14437") AnnotationAssertion( "Patent:US4235892") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4202553") AnnotationAssertion( "VSDB:1777") AnnotationAssertion( "Wikipedia:Florfenicol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dichloro-N-{(1R,2S)-3-fluoro-1-hydroxy-1-[4-(methanesulfonyl)phenyl]propan-2-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Florfenicol") AnnotationAssertion(Annotation( "ChemIDplus") "D-threo-2,2-Dichloro-N-(alpha-(fluoromethyl)-beta-hydroxy-p-(methylsulfonyl)phenethyl)acetamide") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Nuflor") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Nuflor gold") AnnotationAssertion(Annotation( "ChemIDplus") "Sch 25298") AnnotationAssertion(Annotation( "ChemIDplus") "Sch-25298") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "florfenicol") AnnotationAssertion( "CHEBI:87185") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "florfenicol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phloxine B) AnnotationAssertion( "An organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline.") AnnotationAssertion( "0") AnnotationAssertion( "C20H2Br4Cl4Na2O5") AnnotationAssertion( "InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2") AnnotationAssertion( "GVKCHTBDSMQENH-UHFFFAOYSA-L") AnnotationAssertion( "829.63400") AnnotationAssertion( "823.51852") AnnotationAssertion( "[Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4618-23-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25608944") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6364882") AnnotationAssertion( "Wikipedia:Phloxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C.I. 45410") AnnotationAssertion(Annotation( "ChemIDplus") "D&C Red No. 28") AnnotationAssertion(Annotation( "ChEBI") "acid red 92") AnnotationAssertion(Annotation( "ChEBI") "phloxine") AnnotationAssertion( "CHEBI:87192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phloxine B") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein) AnnotationAssertion( "A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and chlorine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The disodium salt is the biological stain 'phloxine B'.") AnnotationAssertion( "0") AnnotationAssertion( "C20H4Br4Cl4O5") AnnotationAssertion( "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)") AnnotationAssertion( "RIVZUHBWXRGVOG-UHFFFAOYSA-N") AnnotationAssertion( "785.67100") AnnotationAssertion( "779.55464") AnnotationAssertion( "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(O)c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1277417") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "acid red 92 (free acid form)") AnnotationAssertion(Annotation( "ChEBI") "phloxine B free acid") AnnotationAssertion( "CHEBI:87193") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-)) AnnotationAssertion( "A benzoate anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H2Br4Cl4O5") AnnotationAssertion( "InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-2") AnnotationAssertion( "RIVZUHBWXRGVOG-UHFFFAOYSA-L") AnnotationAssertion( "783.65600") AnnotationAssertion( "777.54008") AnnotationAssertion( "[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1415601") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87196") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rose bengal free acid) AnnotationAssertion( "A xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'.") AnnotationAssertion( "0") AnnotationAssertion( "C20H4Cl4I4O5") AnnotationAssertion( "InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)") AnnotationAssertion( "VDNLFJGJEQUWRB-UHFFFAOYSA-N") AnnotationAssertion( "973.67300") AnnotationAssertion( "971.49916") AnnotationAssertion( "OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(O)c(I)c2oc2c(I)c(=O)c(I)cc12") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2',4',5',7'-tetrabromo-2,3,4,5-tetraiodofluorescein") AnnotationAssertion( "CHEBI:87202") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rose bengal free acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrimidine antifungal agent) AnnotationAssertion( "A member of the class of pyrimidines that has significant antifungal properties.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine antifungal agents") AnnotationAssertion( "CHEBI:87204") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine antifungal agent") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pyrimidine antifungal drug) AnnotationAssertion( "Any pyrimidine antifungal agent that has been used for the treatment of fungal infections in humans or animals.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine antifungal drugs") AnnotationAssertion( "CHEBI:87205") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrimidine antifungal drug") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (virginiamycin) AnnotationAssertion( "A mixture of cyclic polypeptide streptogramin antibiotics produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. The two major components are virginiamycin M1 (also known as pristinamycin IIA) and virginiamycin S1. Virginiamycin has been widely used as a growth promotion agent in livestock and has been to have bacteriostatic activity against Gram-positive organisms such as staphylococci and streptococci.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11006-76-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:11006-76-1") AnnotationAssertion( "HMDB:HMDB0030520") AnnotationAssertion( "KEGG:D06311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1493906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21676560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25874109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2907457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:39060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4568014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8851577") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:13135027") AnnotationAssertion( "Wikipedia:Virginiamycin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "virginiamicina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "virginiamycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "virginiamycine") AnnotationAssertion(Annotation( "ChEBI") "virginiamycins") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "virginiamycinum") AnnotationAssertion( "CHEBI:87209") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "virginiamycin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (semicarbazone) AnnotationAssertion( "A hydrazone resulting from the formal condensation of an aldehyde or ketone with the non-acylated nitrogen of semicarbazide or its substituted derivatives.") AnnotationAssertion( "0") AnnotationAssertion( "C2N3OR5") AnnotationAssertion( "82.041") AnnotationAssertion( "82.00414") AnnotationAssertion( "[*]\\C([*])=N\\N([*])C(=O)N([*])[*]") AnnotationAssertion( "Wikipedia:Semicarbazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "semicarbazones") AnnotationAssertion( "CHEBI:87210") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "semicarbazone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (fluoroquinolone antibiotic) AnnotationAssertion( "An organonitrogen heterocyclic antibiotic containing a quinolone (or quinolone-like) moiety and which have a fluorine atom attached to the central ring system.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24947193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25226071") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8386356") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fluoroquinolone antibiotics") AnnotationAssertion( "CHEBI:87211") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "fluoroquinolone antibiotic") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonamide antibiotic) AnnotationAssertion( "A class of sulfonamides whose members generally have bacteriostatic antibiotic properties.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24443047") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24928456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25064257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25796473") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26177406") AnnotationAssertion( "Wikipedia:Sulfonamide_(medicine)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sulfonamide antibiotics") AnnotationAssertion(Annotation( "ChEBI") "sulfonamide antimicrobial agent") AnnotationAssertion(Annotation( "ChEBI") "sulfonamide antimicrobial agents") AnnotationAssertion(Annotation( "ChEBI") "sulphonamide antibiotic") AnnotationAssertion(Annotation( "ChEBI") "sulphonamide antibiotics") AnnotationAssertion( "CHEBI:87228") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonamide antibiotic") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (nitrofuran antibiotic) AnnotationAssertion( "A member of the class of furans in which the furan ring is substituted by a nitro group and which also has significant antibiotic properties.") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND44688035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15776153") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16999120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17691006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23785991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25437357") AnnotationAssertion( "Wikipedia:Nitrofuran") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nitrofuran antibiotics") AnnotationAssertion(Annotation( "ChEBI") "nitrofuran antimicrobial agent") AnnotationAssertion(Annotation( "ChEBI") "nitrofuran antimicrobial agents") AnnotationAssertion( "CHEBI:87230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nitrofuran antibiotic") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Quinupristin) AnnotationAssertion( "0") AnnotationAssertion( "C53H67N9O10S") AnnotationAssertion( "InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1") AnnotationAssertion( "WTHRRGMBUAHGNI-MJWHERSYSA-N") AnnotationAssertion( "1022.221") AnnotationAssertion( "1021.47316") AnnotationAssertion( "CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:120138-50-3") AnnotationAssertion( "HMDB:HMDB0015455") AnnotationAssertion( "KEGG:C08032") AnnotationAssertion( "KEGG:D00852") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Quinupristin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Quinupristin") SubClassOf( ) # Class: (pentyl acetate) AnnotationAssertion( "An acetate ester of pentanol.") AnnotationAssertion( "0") AnnotationAssertion( "C7H14O2") AnnotationAssertion( "InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3") AnnotationAssertion( "PGMYKACGEOXYJE-UHFFFAOYSA-N") AnnotationAssertion( "130.18490") AnnotationAssertion( "130.09938") AnnotationAssertion( "CCCCCOC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:628-63-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:628-63-7") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1744753") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "pentyl acetate") AnnotationAssertion(Annotation( "UniProt") "pentyl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Amyl acetic ester") AnnotationAssertion(Annotation( "ChEBI") "amyl acetate") AnnotationAssertion( "CHEBI:87362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pentyl acetate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-salbutamol) AnnotationAssertion( "0") AnnotationAssertion( "C13H21NO3") AnnotationAssertion( "InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1") AnnotationAssertion( "NDAUXUAQIAJITI-LBPRGKRZSA-N") AnnotationAssertion( "239.31070") AnnotationAssertion( "239.15214") AnnotationAssertion( "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5741175") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34391-04-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34391-04-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1575") AnnotationAssertion( "KEGG:C11770") AnnotationAssertion( "KEGG:D08124") AnnotationAssertion( "LINCS:LSM-5480") AnnotationAssertion( "PDBeChem:68H") AnnotationAssertion( "Wikipedia:Levalbuterol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Albuterol") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Salbutamol") AnnotationAssertion(Annotation( "ChEBI") "(R)-albuterol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Levalbuterol") AnnotationAssertion(Annotation( "ChemIDplus") "Levosalbutamol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "R-Salbutamol") AnnotationAssertion( "CHEBI:8746") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-salbutamol") SubClassOf( ) # Class: (propamidine) AnnotationAssertion( "A polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis.") AnnotationAssertion( "0") AnnotationAssertion( "C17H20N4O2") AnnotationAssertion( "InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)") AnnotationAssertion( "WTFXJFJYEJZMFO-UHFFFAOYSA-N") AnnotationAssertion( "312.36630") AnnotationAssertion( "312.15863") AnnotationAssertion( "NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:104-32-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:104-32-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3493") AnnotationAssertion( "KEGG:D07205") AnnotationAssertion( "PDBeChem:TNT") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26101555") AnnotationAssertion( "PPDB:3037") AnnotationAssertion( "Wikipedia:Propamidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[propane-1,3-diylbis(oxy)]di(benzene-1-carboximidamide)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(1,3-Propanediylbis(oxy))bis-benzenecarboximidamide") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(Trimethylenedioxy)dibenzamidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propamidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propamidine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "propamidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "propamidinum") AnnotationAssertion( "CHEBI:87462") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propamidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (propamidine(2+)) AnnotationAssertion( "A guanidinium ion obtained by protonation of both guanidino groups of propamidine.") AnnotationAssertion( "+2") AnnotationAssertion( "C17H22N4O2") AnnotationAssertion( "InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)/p+2") AnnotationAssertion( "WTFXJFJYEJZMFO-UHFFFAOYSA-P") AnnotationAssertion( "314.38110") AnnotationAssertion( "314.17318") AnnotationAssertion( "NC(=[NH2+])c1ccc(OCCCOc2ccc(cc2)C(N)=[NH2+])cc1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(iminomethanaminium)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "propamidine cation") AnnotationAssertion(Annotation( "ChEBI") "propamidine dication") AnnotationAssertion( "CHEBI:87463") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "propamidine(2+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ADP(2-)) AnnotationAssertion( "An organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate.") AnnotationAssertion( "-2") AnnotationAssertion( "C10H13N5O10P2") AnnotationAssertion( "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1") AnnotationAssertion( "XTWYTFMLZFPYCI-KQYNXXCUSA-L") AnnotationAssertion( "425.18630") AnnotationAssertion( "425.01486") AnnotationAssertion( "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7558006") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-{[(hydroxyphosphinato)oxy]phosphinato}adenosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87518") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ADP(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dihydromyrcenol) AnnotationAssertion( "A monoterpenoid that is oct-7-en-2-ol substituted by methyl groups at positions 2 and 6 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C10H20O") AnnotationAssertion( "InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3") AnnotationAssertion( "XSNQECSCDATQEL-UHFFFAOYSA-N") AnnotationAssertion( "156.26520") AnnotationAssertion( "156.15142") AnnotationAssertion( "CC(CCCC(C)(C)O)C=C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18479-58-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:18479-58-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22287404") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1840872") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,6-dimethyloct-7-en-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87528") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dihydromyrcenol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (statin) AnnotationAssertion( "Any organooxygen compound whose structure is related to compactin (mevastatin) and which may be used as an anticholesteremic drug due its EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitory properties.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1464741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15531285") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25488134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25655639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25808421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25894795") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26002574") AnnotationAssertion( "Wikipedia:Statin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "statins") AnnotationAssertion( "CHEBI:87631") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "statin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (statin (naturally occurring)) AnnotationAssertion( "Any statin that occurs in nature. The class includes compactin (also known as mevastatin), isolated from a fermentation broth of Penicillium citrinum, and lovastatin, isolated from Aspergillus terreus.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1464741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21697731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22060290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22302254") AnnotationAssertion( "Patent:WO9832751") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "naturally occurring statin") AnnotationAssertion(Annotation( "ChEBI") "naturally occurring statins") AnnotationAssertion(Annotation( "ChEBI") "statins (naturally occurring)") AnnotationAssertion( "CHEBI:87632") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "statin (naturally occurring)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (statin (semi-synthetic)) AnnotationAssertion( "A statin that is derived from a naturally occurring statin by partial chemical synthesis.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1464741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467214") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic statin") AnnotationAssertion(Annotation( "ChEBI") "semi-synthetic statins") AnnotationAssertion(Annotation( "ChEBI") "statins (semi-synthetic)") AnnotationAssertion( "CHEBI:87633") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "statin (semi-synthetic)") SubClassOf( ) SubClassOf( ) # Class: (Evans blue free acid) AnnotationAssertion( "A naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence.") AnnotationAssertion( "0") AnnotationAssertion( "C34H28N6O14S4") AnnotationAssertion( "InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)") AnnotationAssertion( "COXVTLYNGOIATD-UHFFFAOYSA-N") AnnotationAssertion( "872.87800") AnnotationAssertion( "872.05463") AnnotationAssertion( "Cc1cc(ccc1N=Nc1ccc2c(cc(c(N)c2c1O)S(O)(=O)=O)S(O)(=O)=O)-c1ccc(N=Nc2ccc3c(cc(c(N)c3c2O)S(O)(=O)=O)S(O)(=O)=O)c(C)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:6968-33-8") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1838846") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Evans blue acid") AnnotationAssertion(Annotation( "ChEBI") "Evans blue free acid form") AnnotationAssertion(Annotation( "ChEBI") "NSC 8680") AnnotationAssertion( "CHEBI:87634") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Evans blue free acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (statin (synthetic)) AnnotationAssertion( "A statin which does not occur naturally and which is not obtained by chemical transformation of a naturally occurring statin.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11464449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1464741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16059807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20467214") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "statins (synthetic)") AnnotationAssertion(Annotation( "ChEBI") "synthetic statin") AnnotationAssertion(Annotation( "ChEBI") "synthetic statins") AnnotationAssertion( "CHEBI:87635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "statin (synthetic)") SubClassOf( ) # Class: (Evans blue(4-)) AnnotationAssertion( "An organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid).") AnnotationAssertion( "-4") AnnotationAssertion( "C34H24N6O14S4") AnnotationAssertion( "InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-37+,40-38+") AnnotationAssertion( "COXVTLYNGOIATD-HVMBLDELSA-J") AnnotationAssertion( "868.84800") AnnotationAssertion( "868.02553") AnnotationAssertion( "Cc1cc(ccc1\\N=N\\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\\N=N\\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Evans blue anion") AnnotationAssertion(Annotation( "ChEBI") "Evans blue tetraanion") AnnotationAssertion( "CHEBI:87636") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Evans blue(4-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mycophenolate mofetil) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases.") AnnotationAssertion( "0") AnnotationAssertion( "C23H31NO7") AnnotationAssertion( "InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+") AnnotationAssertion( "RTGDFNSFWBGLEC-SYZQJQIISA-N") AnnotationAssertion( "433.49470") AnnotationAssertion( "433.21005") AnnotationAssertion( "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(=O)OCCN1CCOCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128794-94-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:128794-94-5") AnnotationAssertion( "DrugBank:DB00688") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1859") AnnotationAssertion( "HMDB:HMDB0014826") AnnotationAssertion( "KEGG:C07908") AnnotationAssertion( "KEGG:D00752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11099793") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11490743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15572389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15992049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16979992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19858585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21180633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21710356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22081165") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22294686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22417996") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22460418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22560143") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8826401") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9274835") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7500599") AnnotationAssertion( "Wikipedia:Mycophenolate_mofetil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Cellcept") AnnotationAssertion(Annotation( "ChEBI") "MMF") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "RS 61443") AnnotationAssertion(Annotation( "ChemIDplus") "mycophenolic acid morpholinoethyl ester") AnnotationAssertion( "CHEBI:8764") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mycophenolate mofetil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolonium chloride) AnnotationAssertion( "An organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques.") AnnotationAssertion( "0") AnnotationAssertion( "C15H16ClN3S") AnnotationAssertion( "InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1") AnnotationAssertion( "HNONEKILPDHFOL-UHFFFAOYSA-M") AnnotationAssertion( "305.82600") AnnotationAssertion( "305.07535") AnnotationAssertion( "[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:92-31-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23884903") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24981641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25463317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25670474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25752750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25910445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25972050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26055566") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3580048") AnnotationAssertion( "Wikipedia:Tolonium_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-Amino-7-(dimethylamino)-2-(methylphenazathionium) chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Blutene chloride") AnnotationAssertion(Annotation( "ChEBI") "C.I. 52040") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. 925") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Blue 17") AnnotationAssertion(Annotation( "ChemIDplus") "Dimethyltoluthionine chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Toluidene Blue O Chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Toluidinblau") AnnotationAssertion(Annotation( "ChEBI") "basic blue 17") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "chlorure de tolonium") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "cloruro de tolonio") AnnotationAssertion(Annotation( "ChemIDplus") "toloni chloridum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolonii chloridum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tolonium chloride") AnnotationAssertion(Annotation( "ChEBI") "toluidine blue") AnnotationAssertion(Annotation( "ChEBI") "toluidine blue O") AnnotationAssertion( "CHEBI:87647") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolonium chloride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolonium) AnnotationAssertion( "An organic cation that is phenothiazin-5-ium substituted by methyl, amino and dimethylamino groups at positions 2, 3 and 7 respectively. The chloride salt is used as a histological dye.") AnnotationAssertion( "+1") AnnotationAssertion( "C15H16N3S") AnnotationAssertion( "InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/q+1") AnnotationAssertion( "RQNADZJRELIICT-UHFFFAOYSA-N") AnnotationAssertion( "270.37200") AnnotationAssertion( "270.10595") AnnotationAssertion( "CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56109-24-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2701") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3557567") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Tolonium cation") AnnotationAssertion(Annotation( "ChemIDplus") "Tolonium ion") AnnotationAssertion( "CHEBI:87648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolonium") SubClassOf( ) # Class: (octanoate ester) AnnotationAssertion( "Any fatty acid ester in which the carboxylic acid component is octanoic acid (caprylic acid).") AnnotationAssertion( "0") AnnotationAssertion( "C8H15O2R") AnnotationAssertion( "143.204") AnnotationAssertion( "143.10720") AnnotationAssertion( "C(CCCCCC)C(=O)O*") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23383323") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an octanoate ester") AnnotationAssertion(Annotation( "SUBMITTER") "caprylate ester") AnnotationAssertion(Annotation( "ChEBI") "caprylate esters") AnnotationAssertion(Annotation( "ChEBI") "octanoate esters") AnnotationAssertion(Annotation( "ChEBI") "octanoic acid ester") AnnotationAssertion(Annotation( "ChEBI") "octanoic acid esters") AnnotationAssertion( "CHEBI:87657") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecanoate ester) AnnotationAssertion( "Any fatty acid ester in which the carboxylic acid component is lauric acid.") AnnotationAssertion( "0") AnnotationAssertion( "C12H23O2R") AnnotationAssertion( "199.310") AnnotationAssertion( "199.16980") AnnotationAssertion( "C(CCCCCCCC)CCC(O*)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:23383323") AnnotationAssertion(Annotation( "SUBMITTER") "dodecanoate ester") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a dodecanoate ester") AnnotationAssertion(Annotation( "ChEBI") "dodecanoate esters") AnnotationAssertion(Annotation( "ChEBI") "laurate ester") AnnotationAssertion(Annotation( "ChEBI") "laurate esters") AnnotationAssertion( "CHEBI:87659") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dodecanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (basic fuchsin) AnnotationAssertion( "A four-component mixture of chemically related dyes comprising pararosanilin, rosanilin, magenta II and new fuchsin in varying amounts") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "fuchsin") AnnotationAssertion(Annotation( "ChEBI") "magenta") AnnotationAssertion( "CHEBI:87661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "basic fuchsin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pararosaniline) AnnotationAssertion( "A hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin.") AnnotationAssertion( "0") AnnotationAssertion( "C19H18ClN3") AnnotationAssertion( "InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H") AnnotationAssertion( "JUQPZRLQQYSMEQ-UHFFFAOYSA-N") AnnotationAssertion( "323.820") AnnotationAssertion( "323.11893") AnnotationAssertion( "C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=CC(=CC3)N.Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:569-61-9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25603457") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8459648") AnnotationAssertion( "Wikipedia:Pararosaniline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline hydrochloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,4'-(4-Iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Basic parafuchsine") AnnotationAssertion(Annotation( "ChEBI") "C.I. 42500") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Red 9") AnnotationAssertion(Annotation( "ChemIDplus") "CI 42500") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Red 9") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Red 9, monohydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Parafuchsin") AnnotationAssertion(Annotation( "ChemIDplus") "Parafuchsine") AnnotationAssertion(Annotation( "ChemIDplus") "Paraosaniline hydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Pararosaniline chloride") AnnotationAssertion(Annotation( "ChEBI") "basic fuchsin") AnnotationAssertion(Annotation( "ChEBI") "basic red 9") AnnotationAssertion(Annotation( "ChEBI") "magenta 0") AnnotationAssertion(Annotation( "ChemIDplus") "p-Rosaniline hydrochloride") AnnotationAssertion(Annotation( "ChEBI") "p-rosaniline") AnnotationAssertion( "CHEBI:87663") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pararosaniline") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pararosaniline(1+)) AnnotationAssertion( "An iminium ion obtained by protonation of the imino group of pararosaniline free base.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H18N3") AnnotationAssertion( "InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2/p+1") AnnotationAssertion( "AFAIELJLZYUNPW-UHFFFAOYSA-O") AnnotationAssertion( "288.367") AnnotationAssertion( "288.14952") AnnotationAssertion( "C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=CC(=CC3)N") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pararosaniline cation") AnnotationAssertion( "CHEBI:87664") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pararosaniline(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosanilin) AnnotationAssertion( "A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the major constituents of Basic fuchsin, together with pararosanilin, magenta II and new fuchsin.") AnnotationAssertion( "0") AnnotationAssertion( "C20H20ClN3") AnnotationAssertion( "InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H/b20-14-,21-17?;") AnnotationAssertion( "NIKFYOSELWJIOF-SVFFXJIWSA-N") AnnotationAssertion( "337.847") AnnotationAssertion( "337.13458") AnnotationAssertion( "Cl.C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C") AnnotationAssertion( "CHEBI:82336") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:632-99-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:632-99-5") AnnotationAssertion( "KEGG:C19252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23977956") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25727789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25974670") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4166684") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8460837") AnnotationAssertion( "Wikipedia:Fuchsine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline hydrochloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Basic magenta") AnnotationAssertion(Annotation( "ChEBI") "C.I. 42510") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Violet 14") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Violet 14 monohydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "CI 42510") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Violet 14") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Violet 14, monohydrochloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Fuchsin") AnnotationAssertion(Annotation( "ChemIDplus") "Fuchsin basic") AnnotationAssertion(Annotation( "ChemIDplus") "Fuchsin, basic") AnnotationAssertion(Annotation( "ChemIDplus") "Fuchsine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Magenta") AnnotationAssertion(Annotation( "ChemIDplus") "Rosaniline") AnnotationAssertion(Annotation( "ChemIDplus") "Rosaniline chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Rosaniline hydrochloride") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rosaniline hydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Rosanilinium chloride") AnnotationAssertion(Annotation( "ChemIDplus") "Rosanilinium hydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Rose aniline") AnnotationAssertion(Annotation( "ChEBI") "basic fuchsin") AnnotationAssertion(Annotation( "ChEBI") "basic violet 14") AnnotationAssertion(Annotation( "ChEBI") "magenta I") AnnotationAssertion( "CHEBI:87665") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosanilin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosanilin free base) AnnotationAssertion( "An imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which the hydrogens of the methylidene group are replaced by 4-aminophenyl and 3-methyl-4-aminophenyl groups. The monohydrochloride salt is the histological dye 'rosanilin'.") AnnotationAssertion( "0") AnnotationAssertion( "C20H19N3") AnnotationAssertion( "InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/b20-14-,21-17?") AnnotationAssertion( "WVYMEHMNEMRCEL-SFVWPUANSA-N") AnnotationAssertion( "301.386") AnnotationAssertion( "301.15790") AnnotationAssertion( "C=1C(=CC=C(C1)N)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3248-93-9") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2814815") AnnotationAssertion( "Wikipedia:Fuchsine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)-2-methylbenzenamine") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Violet 14, free base") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Solvent Red 41") AnnotationAssertion(Annotation( "ChemIDplus") "CI 42510B") AnnotationAssertion(Annotation( "ChemIDplus") "CI Basic Violet 41, free base") AnnotationAssertion(Annotation( "ChemIDplus") "CI Solvent Red 41") AnnotationAssertion(Annotation( "ChemIDplus") "Fuchsine Base") AnnotationAssertion(Annotation( "ChemIDplus") "Magenta base") AnnotationAssertion(Annotation( "ChemIDplus") "Rosaniline base") AnnotationAssertion( "CHEBI:87666") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosanilin free base") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rosanilin(1+)) AnnotationAssertion( "An iminium ion obtained by protonation of the imino group of rosanilin free base.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H20N3") AnnotationAssertion( "InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/p+1/b20-14-,21-17?") AnnotationAssertion( "WVYMEHMNEMRCEL-SFVWPUANSA-O") AnnotationAssertion( "302.394") AnnotationAssertion( "302.16517") AnnotationAssertion( "C=1C(=CC=C(C1)N)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rosanilin cation") AnnotationAssertion( "CHEBI:87667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rosanilin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magenta II) AnnotationAssertion( "A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin.") AnnotationAssertion( "0") AnnotationAssertion( "C21H22ClN3") AnnotationAssertion( "InChI=1S/C21H21N3.ClH/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17;/h3-12,22H,23-24H2,1-2H3;1H") AnnotationAssertion( "YCIVZWKFFBDLTG-UHFFFAOYSA-N") AnnotationAssertion( "351.873") AnnotationAssertion( "351.15023") AnnotationAssertion( "C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C.Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4197-24-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23977956") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18366209") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline) hydrochloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-amino-3-methylphenyl)methylidene]cyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-((4-Amino-m-tolyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl)-o-toluidine monohydrochloride") AnnotationAssertion(Annotation( "ChemIDplus") "Carbol-fuchsin") AnnotationAssertion(Annotation( "ChEBI") "dimethyl fuchsin") AnnotationAssertion( "CHEBI:87668") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magenta II") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magenta II free base) AnnotationAssertion( "An imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21N3") AnnotationAssertion( "InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,22H,23-24H2,1-2H3") AnnotationAssertion( "IMOKRVRFBCWWGH-UHFFFAOYSA-N") AnnotationAssertion( "315.412") AnnotationAssertion( "315.17355") AnnotationAssertion( "C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=N)C=C2)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:682730-74-1") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18366210") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Carbol-fuchsin free base") AnnotationAssertion( "CHEBI:87669") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magenta II free base") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (magenta II(1+)) AnnotationAssertion( "An iminium ion obtained by protonation of the imino group of magenta II free base.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H22N3") AnnotationAssertion( "InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,22H,23-24H2,1-2H3/p+1") AnnotationAssertion( "IMOKRVRFBCWWGH-UHFFFAOYSA-O") AnnotationAssertion( "316.420") AnnotationAssertion( "316.18082") AnnotationAssertion( "C=1C(=CC(=C(C1)N)C)C(=C2C=CC(=[NH2+])C=C2)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-amino-3-methylphenyl)methylidene]cyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "magenta II cation") AnnotationAssertion( "CHEBI:87670") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "magenta II(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (new fuchsin) AnnotationAssertion( "A hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and magenta II.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24ClN3") AnnotationAssertion( "InChI=1S/C22H23N3.ClH/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18;/h4-12,23H,24-25H2,1-3H3;1H") AnnotationAssertion( "IPSIPYMEZZPCPY-UHFFFAOYSA-N") AnnotationAssertion( "365.900") AnnotationAssertion( "365.16588") AnnotationAssertion( "Cl.C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:3248-91-7") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23977956") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8740867") AnnotationAssertion( "Wikipedia:New_fuchsine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline) hydrochloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium chloride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Basic violet 2") AnnotationAssertion(Annotation( "ChEBI") "C.I. 42520") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Violet 2") AnnotationAssertion(Annotation( "ChemIDplus") "Neofuchsine") AnnotationAssertion(Annotation( "ChemIDplus") "New fuchsine") AnnotationAssertion(Annotation( "ChemIDplus") "New magenta") AnnotationAssertion(Annotation( "ChemIDplus") "Trimethyl fuchsin") AnnotationAssertion(Annotation( "ChEBI") "magenta III") AnnotationAssertion( "CHEBI:87671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "new fuchsin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (new fuchsin free base) AnnotationAssertion( "An imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'.") AnnotationAssertion( "0") AnnotationAssertion( "C22H23N3") AnnotationAssertion( "InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3") AnnotationAssertion( "MUFPRITXEIBEMS-UHFFFAOYSA-N") AnnotationAssertion( "329.439") AnnotationAssertion( "329.18920") AnnotationAssertion( "C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=N)C=C2)C)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3417309") AnnotationAssertion( "Wikipedia:New_fuchsine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4,4'-[(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87672") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "new fuchsin free base") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (new fuchsin(1+)) AnnotationAssertion( "An iminium ion obtained by protonation of the imino group of new fuchsin free base.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H24N3") AnnotationAssertion( "InChI=1S/C22H23N3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,23H,24-25H2,1-3H3/p+1") AnnotationAssertion( "MUFPRITXEIBEMS-UHFFFAOYSA-O") AnnotationAssertion( "330.447") AnnotationAssertion( "330.19647") AnnotationAssertion( "C=1C(=CC(=C(C1)N)C)C(=C2C=C(C(=[NH2+])C=C2)C)C=3C=C(C(=CC3)N)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "new fuchsin cation") AnnotationAssertion( "CHEBI:87674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "new fuchsin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rabeprazole) AnnotationAssertion( "0") AnnotationAssertion( "C18H21N3O3S") AnnotationAssertion( "InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)") AnnotationAssertion( "YREYEVIYCVEVJK-UHFFFAOYSA-N") AnnotationAssertion( "359.44300") AnnotationAssertion( "359.13036") AnnotationAssertion( "COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8159014") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:117976-89-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:117976-89-3") AnnotationAssertion( "DrugBank:DB01129") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2350") AnnotationAssertion( "KEGG:C07864") AnnotationAssertion( "KEGG:D08463") AnnotationAssertion( "LINCS:LSM-5045") AnnotationAssertion( "Wikipedia:Rabeprazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rabeprazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Clofezone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "rabeprazole") AnnotationAssertion( "CHEBI:8768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rabeprazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ranolazine) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-ranolazine. Used for treatment of chronic angina.") AnnotationAssertion( "0") AnnotationAssertion( "C24H33N3O4") AnnotationAssertion( "427.537") AnnotationAssertion( "427.24711") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:95635-55-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:95635-55-5") AnnotationAssertion( "DrugBank:DB00243") AnnotationAssertion( "KEGG:D05700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25041234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25188881") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25210025") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25346368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25346483") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25416563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25496982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25515836") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25544118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25555283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25602175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25738014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25761430") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25828315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25848292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25872749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26021246") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26049552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26049922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26059896") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26138210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26183665") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26185330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26226999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26245658") AnnotationAssertion( "Patent:EP126449") AnnotationAssertion( "Patent:US4567264") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8234797") AnnotationAssertion( "Wikipedia:Ranolazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-(2-methoxyphenoxy)propyl)-1-piperazineacetamide") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-Ranolazine") AnnotationAssertion(Annotation( "ChEBI") "(RS)-ranolazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ranexa") AnnotationAssertion(Annotation( "ChEBI") "rac-ranolazine") AnnotationAssertion(Annotation( "ChEBI") "racemic ranolazine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "ranolazine") AnnotationAssertion( "CHEBI:87681") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ranolazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid with the amino group of 2,6-dimethylaniline.") AnnotationAssertion( "0") AnnotationAssertion( "C24H33N3O4") AnnotationAssertion( "InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)") AnnotationAssertion( "XKLMZUWKNUAPSZ-UHFFFAOYSA-N") AnnotationAssertion( "427.537") AnnotationAssertion( "427.24711") AnnotationAssertion( "C1(=C(C=CC=C1)OC)OCC(CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O") AnnotationAssertion( "LINCS:LSM-1952") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87690") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (tetradecanoate ester) AnnotationAssertion( "A fatty acid ester obtained by condensation of the carboxy group of tetradecanoic acid (also known as myristic acid) with a hydroxy group of an alcohol or phenol.") AnnotationAssertion( "0") AnnotationAssertion( "C14H27O2R") AnnotationAssertion( "227.364") AnnotationAssertion( "227.20111") AnnotationAssertion( "C(CCCCCCCCCC)CCC(O*)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:26212120") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a tetradecanoate ester") AnnotationAssertion(Annotation( "SUBMITTER") "myristate ester") AnnotationAssertion(Annotation( "ChEBI") "myristate esters") AnnotationAssertion(Annotation( "ChEBI") "tetradecanoate esters") AnnotationAssertion( "CHEBI:87691") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetradecanoate ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-ranolazine) AnnotationAssertion( "An N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina).") AnnotationAssertion( "0") AnnotationAssertion( "C24H33N3O4") AnnotationAssertion( "InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m0/s1") AnnotationAssertion( "XKLMZUWKNUAPSZ-FQEVSTJZSA-N") AnnotationAssertion( "427.537") AnnotationAssertion( "427.24711") AnnotationAssertion( "C1(=C(C=CC=C1)OC)OC[C@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22597659") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-2-{4-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87693") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-ranolazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-ranolazine) AnnotationAssertion( "An N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina).") AnnotationAssertion( "0") AnnotationAssertion( "C24H33N3O4") AnnotationAssertion( "InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1") AnnotationAssertion( "XKLMZUWKNUAPSZ-HXUWFJFHSA-N") AnnotationAssertion( "427.537") AnnotationAssertion( "427.24711") AnnotationAssertion( "C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24301425") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87696") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-ranolazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prasugrel) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-prasugrel. Used (as its hydrochloride salt) to prevent blood clots in people with acute coronary syndrome who are undergoing a procedure after a recent heart attack or stroke, and in people with certain disorders of the heart or blood vessels.") AnnotationAssertion( "0") AnnotationAssertion( "C20H20FNO3S") AnnotationAssertion( "373.443") AnnotationAssertion( "373.11479") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:150322-43-3") AnnotationAssertion( "DrugBank:DB06209") AnnotationAssertion( "HMDB:HMDB0015625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17353347") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24433187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24838516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25085573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25089928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25275609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25400062") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25557052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25614494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25616919") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25633751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25660584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25697420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25703419") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25728845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25737192") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25809392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25893318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25959558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25970631") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26051687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26113418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26113480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26205445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26216931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26270719") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9008623") AnnotationAssertion( "Wikipedia:Prasugrel") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-prasugrel") AnnotationAssertion(Annotation( "ChEBI") "(RS)-prasugrel") AnnotationAssertion(Annotation( "ChemIDplus") "CS 747") AnnotationAssertion(Annotation( "ChemIDplus") "CS-747") AnnotationAssertion(Annotation( "ChemIDplus") "HSDB 7995") AnnotationAssertion(Annotation( "ChemIDplus") "LY 640315") AnnotationAssertion(Annotation( "ChemIDplus") "LY-640315") AnnotationAssertion(Annotation( "ChemIDplus") "LY640315") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "prasugrel") AnnotationAssertion(Annotation( "ChEBI") "rac-prasugrel") AnnotationAssertion(Annotation( "ChEBI") "racemic prasugrel") AnnotationAssertion( "CHEBI:87715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prasugrel") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (raloxifene) AnnotationAssertion( "A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogens at positions 2, 3, and 6 have been replaced by p-hydroxyphenyl, p-[2-(piperidin-1-yl)ethoxy]benzoyl, and hydroxy groups, respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C28H27NO4S") AnnotationAssertion( "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2") AnnotationAssertion( "GZUITABIAKMVPG-UHFFFAOYSA-N") AnnotationAssertion( "473.585") AnnotationAssertion( "473.16608") AnnotationAssertion( "S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCCN4CCCCC4)C=C3)C5=CC=C(O)C=C5") AnnotationAssertion( "CHEBI:45355") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4890356") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:84449-90-1") AnnotationAssertion( "DrugBank:DB00481") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2351") AnnotationAssertion( "KEGG:C07228") AnnotationAssertion( "KEGG:D08465") AnnotationAssertion( "LINCS:LSM-3425") AnnotationAssertion( "PDBeChem:RAL") AnnotationAssertion( "Patent:EP62503") AnnotationAssertion( "Patent:US4418068") AnnotationAssertion( "Wikipedia:Raloxifene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Raloxifene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "LY 139481") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "raloxifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "raloxifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "raloxifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "raloxifenum") AnnotationAssertion( "CHEBI:8772") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "raloxifene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate) AnnotationAssertion( "A member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C20H20FNO3S") AnnotationAssertion( "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3") AnnotationAssertion( "DTGLZDAWLRGWQN-UHFFFAOYSA-N") AnnotationAssertion( "373.443") AnnotationAssertion( "373.11479") AnnotationAssertion( "N1(CCC2=C(C1)C=C(S2)OC(C)=O)C(C3=C(C=CC=C3)F)C(=O)C4CC4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87723") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-prasugrel) AnnotationAssertion( "An 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (S)-enantiomer of prasugrel (the racemate is a cardiovascular drug).") AnnotationAssertion( "0") AnnotationAssertion( "C20H20FNO3S") AnnotationAssertion( "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m0/s1") AnnotationAssertion( "DTGLZDAWLRGWQN-IBGZPJMESA-N") AnnotationAssertion( "373.443") AnnotationAssertion( "373.11479") AnnotationAssertion( "N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23246386") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87724") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-prasugrel") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-prasugrel) AnnotationAssertion( "An 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug).") AnnotationAssertion( "0") AnnotationAssertion( "C20H20FNO3S") AnnotationAssertion( "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/t19-/m1/s1") AnnotationAssertion( "DTGLZDAWLRGWQN-LJQANCHMSA-N") AnnotationAssertion( "373.443") AnnotationAssertion( "373.11479") AnnotationAssertion( "N1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-prasugrel") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-prasugrel(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the amino group of (S)-prasugrel.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H21FNO3S") AnnotationAssertion( "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m0/s1") AnnotationAssertion( "DTGLZDAWLRGWQN-IBGZPJMESA-O") AnnotationAssertion( "374.451") AnnotationAssertion( "374.12207") AnnotationAssertion( "[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@@H](C3=C(C=CC=C3)F)C(=O)C4CC4") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(acetyloxy)-5-[(1S)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87726") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-prasugrel(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-prasugrel(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the amino group of (R)-prasugrel.") AnnotationAssertion( "+1") AnnotationAssertion( "C20H21FNO3S") AnnotationAssertion( "InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3/p+1/t19-/m1/s1") AnnotationAssertion( "DTGLZDAWLRGWQN-LJQANCHMSA-O") AnnotationAssertion( "374.451") AnnotationAssertion( "374.12207") AnnotationAssertion( "[NH+]1(CCC2=C(C1)C=C(S2)OC(C)=O)[C@H](C3=C(C=CC=C3)F)C(=O)C4CC4") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(acetyloxy)-5-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium") AnnotationAssertion( "CHEBI:87727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-prasugrel(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one) AnnotationAssertion( "A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H16O4") AnnotationAssertion( "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3") AnnotationAssertion( "PJVWKTKQMONHTI-UHFFFAOYSA-N") AnnotationAssertion( "308.329") AnnotationAssertion( "308.10486") AnnotationAssertion( "C1=CC=CC2=C1C(=C(C(O2)=O)C(CC(C)=O)C3=CC=CC=C3)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine") AnnotationAssertion(Annotation( "ChEBI") "1-(4'-hydroxy-3'-coumarinyl)-1-phenyl-3-butanone") AnnotationAssertion(Annotation( "ChEBI") "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-") AnnotationAssertion(Annotation( "ChEBI") "3-(1'-phenyl-2'-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "3-(acetonylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "3-(alpha-acetonylbenzyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "3-(alpha-phenyl-beta-acetylaethyl)-4-hydroxycumarin") AnnotationAssertion(Annotation( "ChEBI") "3-(alpha-phenyl-beta-acetylethyl)-4-hydroxycoumarin") AnnotationAssertion(Annotation( "ChEBI") "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin") AnnotationAssertion(Annotation( "IUPAC") "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChEBI") "4-hydroxy-3-(3-oxo-1-phenylbutyl)coumarin") AnnotationAssertion( "CHEBI:87732") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((R)-warfarin) AnnotationAssertion( "A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide).") AnnotationAssertion( "0") AnnotationAssertion( "C19H16O4") AnnotationAssertion( "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1") AnnotationAssertion( "PJVWKTKQMONHTI-OAHLLOKOSA-N") AnnotationAssertion( "308.329") AnnotationAssertion( "308.10486") AnnotationAssertion( "C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O") AnnotationAssertion( "CHEBI:45582") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5543-58-8") AnnotationAssertion( "DrugBank:DB08496") AnnotationAssertion( "PDBeChem:RWF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21949493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26142522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26161443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28735507") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31608877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34579096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37122027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37598356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7354137") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4298023") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-(R)-warfarin") AnnotationAssertion(Annotation( "ChEBI") "(+)-warfarin") AnnotationAssertion(Annotation( "ChEBI") "(R)-(+)-warfarin") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one") AnnotationAssertion(Annotation( "ChEBI") "(R)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one") AnnotationAssertion(Annotation( "PDBeChem") "4-hydroxy-3-[(1R)-3-oxo-1-phenylbutyl]-2H-chromen-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "Dextrowarfarin") AnnotationAssertion(Annotation( "ChEBI") "R-wafarin") AnnotationAssertion( "CHEBI:87737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-warfarin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-warfarin) AnnotationAssertion( "A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide).") AnnotationAssertion( "0") AnnotationAssertion( "C19H16O4") AnnotationAssertion( "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1") AnnotationAssertion( "PJVWKTKQMONHTI-HNNXBMFYSA-N") AnnotationAssertion( "308.329") AnnotationAssertion( "308.10486") AnnotationAssertion( "C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O") AnnotationAssertion( "CHEBI:45816") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5543-57-7") AnnotationAssertion( "DrugBank:DB14055") AnnotationAssertion( "KEGG:C20129") AnnotationAssertion( "LINCS:LSM-5404") AnnotationAssertion( "PDBeChem:SWF") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21949493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22493814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24962085") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26142522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26161443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29433307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32601017") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32680916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33341662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33754183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34579970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35426132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35699912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35798369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36914276") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37598356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7354137") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4298024") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-warfarin") AnnotationAssertion(Annotation( "LINCS") "(S)-(-)-warfarin") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone") AnnotationAssertion(Annotation( "ChEBI") "(S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one") AnnotationAssertion(Annotation( "PDBeChem") "4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one") AnnotationAssertion(Annotation( "ChEBI") "S-warfarin") AnnotationAssertion(Annotation( "ChEBI") "levrowarfarin") AnnotationAssertion( "CHEBI:87738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-warfarin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ramipril) AnnotationAssertion( "A dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C23H32N2O5") AnnotationAssertion( "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1") AnnotationAssertion( "HDACQVRGBOVJII-JBDAPHQKSA-N") AnnotationAssertion( "416.51060") AnnotationAssertion( "416.23112") AnnotationAssertion( "CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4214464") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87333-19-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:87333-19-5") AnnotationAssertion( "DrugBank:DB00178") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2356") AnnotationAssertion( "HMDB:HMDB0014324") AnnotationAssertion( "KEGG:D00421") AnnotationAssertion( "LINCS:LSM-5950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11095026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11575208") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12076194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12768220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15110900") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16144510") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16734081") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17004100") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17192135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17496463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17903031") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20122169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22799880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23557551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23713675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23747952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23842688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23842829") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23951921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24048485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24090393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24191305") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24397981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24435506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24452090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24509355") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4214464") AnnotationAssertion( "VSDB:1888") AnnotationAssertion( "Wikipedia:Ramipril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3aS,6aS)-1-[(2S)-2-{[(1S)-1-ethoxycarbonyl-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Ramipril") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S-(1(R*(R*)),2alpha,3abeta,6abeta))-1-(2-((1-(Ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)octahydrocyclopenta(b)pyrrole-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") "Altace (TN)") AnnotationAssertion(Annotation( "DrugBank") "Ramiprilum") AnnotationAssertion(Annotation( "ChemIDplus") "Tritace") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ramipril") AnnotationAssertion( "CHEBI:8774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ramipril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-warfarin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C19H15O4") AnnotationAssertion( "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m1/s1") AnnotationAssertion( "PJVWKTKQMONHTI-OAHLLOKOSA-M") AnnotationAssertion( "307.321") AnnotationAssertion( "307.09758") AnnotationAssertion( "C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:87743") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-warfarin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-warfarin(1-)) AnnotationAssertion( "An organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group.") AnnotationAssertion( "-1") AnnotationAssertion( "C19H15O4") AnnotationAssertion( "InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1") AnnotationAssertion( "PJVWKTKQMONHTI-HNNXBMFYSA-M") AnnotationAssertion( "307.321") AnnotationAssertion( "307.09758") AnnotationAssertion( "C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(S)-warfarin") AnnotationAssertion( "CHEBI:87744") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-warfarin(1-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ranitidine) AnnotationAssertion( "A member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease.") AnnotationAssertion( "0") AnnotationAssertion( "C13H22N4O3S") AnnotationAssertion( "InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+") AnnotationAssertion( "VMXUWOKSQNHOCA-UKTHLTGXSA-N") AnnotationAssertion( "314.40400") AnnotationAssertion( "314.14126") AnnotationAssertion( "CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4327819") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66357-35-5") AnnotationAssertion( "DrugBank:DB00863") AnnotationAssertion( "HMDB:HMDB0001930") AnnotationAssertion( "KEGG:D00422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18609122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19694603") AnnotationAssertion( "Patent:FR2384765") AnnotationAssertion( "Patent:US4128658") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4327819") AnnotationAssertion( "Wikipedia:Ranitidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(E)-N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}-N'-methyl-2-nitroethene-1,1-diamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ranitidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ranitidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ranitidinum") AnnotationAssertion( "CHEBI:8776") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ranitidine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (framycetin(6+)) AnnotationAssertion( "An organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3.") AnnotationAssertion( "+6") AnnotationAssertion( "C23H52N6O13") AnnotationAssertion( "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1") AnnotationAssertion( "PGBHMTALBVVCIT-VCIWKGPPSA-T") AnnotationAssertion( "620.692") AnnotationAssertion( "620.35594") AnnotationAssertion( "[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O1)O)O)C[NH3+]") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-14142") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:25230155") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2R,3S,4R,6S)-4,6-bis(azaniumyl)-2-({3-O-[2,6-bis(azaniumyl)-2,6-dideoxy-beta-L-idopyranosyl]-beta-D-ribofuranosyl}oxy)-3-hydroxycyclohexyl 2,6-bis[(azaniumyl)]-2,6-dideoxy-alpha-D-glucopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "neomycin B") AnnotationAssertion( "CHEBI:87835") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "framycetin(6+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sudan IV) AnnotationAssertion( "A bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections.") AnnotationAssertion( "0") AnnotationAssertion( "C24H20N4O") AnnotationAssertion( "InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3") AnnotationAssertion( "RCTGMCJBQGBLKT-UHFFFAOYSA-N") AnnotationAssertion( "380.443") AnnotationAssertion( "380.16371") AnnotationAssertion( "C1=CC=CC(=C1C)N=NC2=CC(=C(C=C2)N=NC3=C4C(=CC=C3O)C=CC=C4)C") AnnotationAssertion( "CHEBI:82531") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-83-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:85-83-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3543") AnnotationAssertion( "KEGG:C19520") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:709018") AnnotationAssertion( "Wikipedia:Sudan_IV") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-({2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl)naphthalen-2-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-Methyl-4-(2-methylphenylazo)phenylazo)-2-naphthol") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-o-Tolylazo-o-tolylazo)-2-naphthol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1-[2-[2-Methyl-4-[2-(2-methylphenyl)diazenyl]phenyl]diazenyl]-2-naphthalenol") AnnotationAssertion(Annotation( "ChemIDplus") "2',3-Dimethyl-4-(2-hydroxynaphthylazo)azobenzene") AnnotationAssertion(Annotation( "ChEBI") "Biebrich scarlet R") AnnotationAssertion(Annotation( "ChEBI") "C.I. 26105") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Solvent Red 24") AnnotationAssertion(Annotation( "ChEBI") "scarlet R") AnnotationAssertion(Annotation( "ChEBI") "scarlet red") AnnotationAssertion(Annotation( "ChEBI") "scharlach R") AnnotationAssertion(Annotation( "ChEBI") "solvent red 24") AnnotationAssertion( "CHEBI:88014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sudan IV") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (remifentanil) AnnotationAssertion( "A piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O5") AnnotationAssertion( "InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3") AnnotationAssertion( "ZTVQQQVZCWLTDF-UHFFFAOYSA-N") AnnotationAssertion( "376.44670") AnnotationAssertion( "376.19982") AnnotationAssertion( "CCC(=O)N(c1ccccc1)C1(CCN(CCC(=O)OC)CC1)C(=O)OC") AnnotationAssertion( "CHEBI:211871") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:132875-61-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:132875-61-7") AnnotationAssertion( "DrugBank:DB00899") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2363") AnnotationAssertion( "HMDB:HMDB0015036") AnnotationAssertion( "KEGG:C08021") AnnotationAssertion( "KEGG:D08473") AnnotationAssertion( "Patent:EP383579") AnnotationAssertion( "Patent:US5019583") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4358750") AnnotationAssertion( "Wikipedia:Remifentanil") AnnotationAssertion(Annotation( "ChEMBL") "REMIFENTANIL") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Remifentanil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 1-(3-methoxy-3-oxopropyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "remifentanil") AnnotationAssertion( "CHEBI:8802") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "remifentanil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Repaglinide) AnnotationAssertion( "0") AnnotationAssertion( "C27H36N2O4") AnnotationAssertion( "InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1") AnnotationAssertion( "FAEKWTJYAYMJKF-QHCPKHFHSA-N") AnnotationAssertion( "452.587") AnnotationAssertion( "452.26751") AnnotationAssertion( "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:135062-02-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2366") AnnotationAssertion( "HMDB:HMDB0015048") AnnotationAssertion( "KEGG:C07670") AnnotationAssertion( "KEGG:D00594") AnnotationAssertion( "LINCS:LSM-3863") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Repaglinide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(S)-(+)-Repaglinide") AnnotationAssertion(Annotation( "DrugCentral") "enyglid") AnnotationAssertion(Annotation( "DrugCentral") "surepost") AnnotationAssertion( "CHEBI:8805") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Repaglinide") SubClassOf( ) # Class: (polyamine) AnnotationAssertion( "Any organic amino compound that contains two or more amino groups.") AnnotationAssertion( "Wikipedia:Polyamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "polyamines") AnnotationAssertion( "CHEBI:88061") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "polyamine") SubClassOf( ) # Class: (resmethrin) AnnotationAssertion( "0") AnnotationAssertion( "C22H26O3") AnnotationAssertion( "InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3") AnnotationAssertion( "VEMKTZHHVJILDY-UHFFFAOYSA-N") AnnotationAssertion( "338.44004") AnnotationAssertion( "338.18819") AnnotationAssertion( "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1351757") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10453-86-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10453-86-8") AnnotationAssertion( "KEGG:C10991") AnnotationAssertion( "KEGG:D08475") AnnotationAssertion( "LINCS:LSM-1846") AnnotationAssertion( "PPDB:585") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Resmethrin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate") AnnotationAssertion(Annotation( "ChemIDplus") "5-Benzyl-3-furylmethyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate") AnnotationAssertion( "CHEBI:8811") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "resmethrin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brilliant green) AnnotationAssertion( "An organic hydrogensulfate salt having 4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium as the counterion.") AnnotationAssertion( "0") AnnotationAssertion( "C27H34N2O4S") AnnotationAssertion( "InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1") AnnotationAssertion( "NNBFNNNWANBMTI-UHFFFAOYSA-M") AnnotationAssertion( "482.637") AnnotationAssertion( "482.22393") AnnotationAssertion( "C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC.OS([O-])(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:633-03-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25286113") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25286114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25514135") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26177467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26231977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26291760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26318700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26392090") AnnotationAssertion( "Wikipedia:Brilliant_Green_(dye)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(4-(4-(Diethylamino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)diethylammonium hydrogen sulphate") AnnotationAssertion(Annotation( "ChEBI") "Basic green 1") AnnotationAssertion(Annotation( "ChEBI") "C.I. 42040") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Basic Green 1") AnnotationAssertion(Annotation( "ChEBI") "Malachite green G") AnnotationAssertion( "CHEBI:88173") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brilliant green") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (organic hydrogensulfate salt) AnnotationAssertion( "An organic salt containing hydrogensulfate as the anionic component.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "organic hydrogensulfates") AnnotationAssertion( "CHEBI:88175") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "organic hydrogensulfate salt") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (brilliant green cation) AnnotationAssertion( "An iminium ion that is the cationic component of the histological dye 'brilliant green'.") AnnotationAssertion( "+1") AnnotationAssertion( "C27H33N2") AnnotationAssertion( "InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1") AnnotationAssertion( "HXCILVUBKWANLN-UHFFFAOYSA-N") AnnotationAssertion( "385.565") AnnotationAssertion( "385.26383") AnnotationAssertion( "C(C=1C=CC=CC1)(C=2C=CC(=CC2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4665") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{[4-(diethylamino)phenyl](phenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "brilliant green(1+)") AnnotationAssertion( "CHEBI:88176") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "brilliant green cation") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metal allergen) AnnotationAssertion( "Any metal which causes the onset of an allergic reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allergenic metal") AnnotationAssertion(Annotation( "ChEBI") "allergenic metals") AnnotationAssertion(Annotation( "ChEBI") "metal allergens") AnnotationAssertion( "CHEBI:88184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal allergen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (metal cation allergen) AnnotationAssertion( "Any metal cation which causes the onset of an allergic reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allergenic metal cation") AnnotationAssertion(Annotation( "ChEBI") "allergenic metal cations") AnnotationAssertion(Annotation( "ChEBI") "allergenic metal ion") AnnotationAssertion(Annotation( "ChEBI") "allergenic metal ions") AnnotationAssertion(Annotation( "ChEBI") "metal cation allergens") AnnotationAssertion(Annotation( "ChEBI") "metal ion allergen") AnnotationAssertion(Annotation( "ChEBI") "metal ion allergens") AnnotationAssertion( "CHEBI:88186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metal cation allergen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (penicillin allergen) AnnotationAssertion( "Any penicillin which causes the onset of an allergic reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allergenic penicillin") AnnotationAssertion(Annotation( "ChEBI") "allergenic penicillin compound") AnnotationAssertion(Annotation( "ChEBI") "allergenic penicillin compounds") AnnotationAssertion(Annotation( "ChEBI") "allergenic penicillins") AnnotationAssertion(Annotation( "ChEBI") "penicillin allergens") AnnotationAssertion( "CHEBI:88187") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "penicillin allergen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (drug allergen) AnnotationAssertion( "Any drug which causes the onset of an allergic reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allergenic drug") AnnotationAssertion( "CHEBI:88188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "drug allergen") SubClassOf( ) SubClassOf( ) # Class: (2-oxido-5-methylquinone) AnnotationAssertion( "An organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-1") AnnotationAssertion( "C7H5O3") AnnotationAssertion( "InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1") AnnotationAssertion( "BMBZVGUSOUAIMK-UHFFFAOYSA-M") AnnotationAssertion( "137.113") AnnotationAssertion( "137.02442") AnnotationAssertion( "C1(C=C(C(C=C1C)=O)[O-])=O") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:CPD-9135") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-methyl-3,6-dioxocyclohexa-1,4-dien-1-olate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "2-hydroxy-5-methylquinone") AnnotationAssertion(Annotation( "ChEBI") "2-hydroxy-5-methylquinone(1-)") AnnotationAssertion( "CHEBI:88190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-oxido-5-methylquinone") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benazeprilat) AnnotationAssertion( "A benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C22H24N2O5") AnnotationAssertion( "InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18-/m0/s1") AnnotationAssertion( "MADRIHWFJGRSBP-ROUUACIJSA-N") AnnotationAssertion( "396.437") AnnotationAssertion( "396.16852") AnnotationAssertion( "C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86541-78-8") AnnotationAssertion( "HMDB:HMDB0060582") AnnotationAssertion( "KEGG:D03077") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4214792") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3S)-3-(((1S)-1-carboxy-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "CGS 14831") AnnotationAssertion(Annotation( "ChEBI") "benazepril diacid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benazeprilat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benazeprilate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "benazeprilatum") AnnotationAssertion( "CHEBI:88200") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benazeprilat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (benazepril(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the secondary amino group of benazepril.") AnnotationAssertion( "+1") AnnotationAssertion( "C24H29N2O5") AnnotationAssertion( "InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p+1/t19-,20-/m0/s1") AnnotationAssertion( "XPCFTKFZXHTYIP-PMACEKPBSA-O") AnnotationAssertion( "425.498") AnnotationAssertion( "425.20710") AnnotationAssertion( "C1C=2C(N(C([C@](C1)([NH2+][C@H](C(=O)OCC)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S)-1-(carboxymethyl)-N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-aminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:88201") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benazepril(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate) AnnotationAssertion( "A methyl ester that is methyl 3-(4-hydroxyphenyl)propanoate in which the hydrogen attached to the phenolic hydroxy group is substituted by a 2-hydroxy-3-(isopropylamino)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO4") AnnotationAssertion( "InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3") AnnotationAssertion( "AQNDDEOPVVGCPG-UHFFFAOYSA-N") AnnotationAssertion( "295.375") AnnotationAssertion( "295.17836") AnnotationAssertion( "C(=O)(CCC=1C=CC(OCC(CNC(C)C)O)=CC1)OC") AnnotationAssertion( "LINCS:LSM-4957") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:88206") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-lactam antibiotic allergen) AnnotationAssertion( "Any beta-lactam antibiotic which causes the onset of an allergic reaction.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "allergenic beta-lactam antibiotic") AnnotationAssertion(Annotation( "ChEBI") "allergenic beta-lactam antibiotics") AnnotationAssertion(Annotation( "ChEBI") "beta-lactam antibiotic allergens") AnnotationAssertion( "CHEBI:88225") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "beta-lactam antibiotic allergen") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (autophagy inhibitor) AnnotationAssertion( "Any compound that inhibits the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell).") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24830781") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25727221") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25793774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25896709") AnnotationAssertion( "Wikipedia:Autophagy") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "autophagocytosis inhibitor") AnnotationAssertion(Annotation( "ChEBI") "autophagocytosis inhibitors") AnnotationAssertion(Annotation( "ChEBI") "autophagy inhibitors") AnnotationAssertion( "CHEBI:88230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "autophagy inhibitor") SubClassOf( ) SubClassOf( ) # Class: (sulfametrole) AnnotationAssertion( "A sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10N4O3S2") AnnotationAssertion( "InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)") AnnotationAssertion( "IZOYMGQQVNAMHS-UHFFFAOYSA-N") AnnotationAssertion( "286.333") AnnotationAssertion( "286.01943") AnnotationAssertion( "S(=O)(=O)(NC1=NSN=C1OC)C2=CC=C(N)C=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32909-92-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:32909-92-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2518") AnnotationAssertion( "KEGG:D08541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24257317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25830929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3764627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:578421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6343878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6852761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6996341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6999751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7281703") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7303713") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7376686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:92090") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:813310") AnnotationAssertion( "Wikipedia:Sulfametrole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfametrol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfametrole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfametrolum") AnnotationAssertion( "CHEBI:88258") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfametrole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (letosteine) AnnotationAssertion( "A dicarboxylic acid monoester that is the monoethyl ester of 2-{2-[(carboxymethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid. A mucolytic used in the treatment of chronic bronchopneumopathies and related conditions.") AnnotationAssertion( "0") AnnotationAssertion( "C10H17NO4S2") AnnotationAssertion( "InChI=1S/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)") AnnotationAssertion( "IKOCLISPVJZJEA-UHFFFAOYSA-N") AnnotationAssertion( "279.379") AnnotationAssertion( "279.05990") AnnotationAssertion( "S1C(NC(C1)C(=O)O)CCSCC(OCC)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53943-88-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:53943-88-7") AnnotationAssertion( "DrugBank:DB08939") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1555") AnnotationAssertion( "KEGG:D07380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11861232") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16291073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1820888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:216094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21840272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25985582") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2693929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2907465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3516537") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3516541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3781704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:529981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6345052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6675560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6679254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7550053") AnnotationAssertion( "Patent:US6987120") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:999728") AnnotationAssertion( "Wikipedia:Letosteine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{2-[(2-ethoxy-2-oxoethyl)sulfanyl]ethyl}-1,3-thiazolidine-4-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2-((Carboxymethyl)thio)ethyl)-4-thiazolidinecarboxylic acid 2-ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "letosteina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "letosteine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "letosteine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "letosteinum") AnnotationAssertion( "CHEBI:88271") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "letosteine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (G-protein-coupled receptor antagonist) AnnotationAssertion( "An antagonist at G-protein-coupled receptor.") AnnotationAssertion( "Wikipedia:G_protein-coupled_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "G-protein-coupled receptor antagonists") AnnotationAssertion(Annotation( "ChEBI") "GPCR antagonist") AnnotationAssertion(Annotation( "ChEBI") "GPCR antagonists") AnnotationAssertion( "CHEBI:88295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "G-protein-coupled receptor antagonist") SubClassOf( ) # Class: (nefopam) AnnotationAssertion( "A racemate comprising equal amounts of (R)- and (S)-nefopam. The hydrochloride is a centrally acting non-opiate analgesic commonly used for the treatment of moderate to severe pain.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:13669-70-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13669-70-0") AnnotationAssertion( "KEGG:D08258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23140663") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25534502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25664155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25855761") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25903742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26047392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26055978") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26240499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26283884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26475417") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1217383") AnnotationAssertion( "Wikipedia:Nefopam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "nefopam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "nefopamum") AnnotationAssertion( "CHEBI:88316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nefopam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine) AnnotationAssertion( "A member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively.") AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO") AnnotationAssertion( "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3") AnnotationAssertion( "RGPDEAGGEXEMMM-UHFFFAOYSA-N") AnnotationAssertion( "253.339") AnnotationAssertion( "253.14666") AnnotationAssertion( "C1N(CCOC(C=2C1=CC=CC2)C=3C=CC=CC3)C") AnnotationAssertion( "LINCS:LSM-1811") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:88318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine") SubClassOf( ) SubClassOf( ) # Class: (benzoxazocine) AnnotationAssertion( "An organonitrogen heterocyclic compound that consists of a benzene ring ortho-fused at any position to an oxazocine ring.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "benzoxazocines") AnnotationAssertion( "CHEBI:88319") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzoxazocine") SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: ((S)-nefopam) AnnotationAssertion( "A 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug).") AnnotationAssertion( "0") AnnotationAssertion( "C17H19NO") AnnotationAssertion( "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/t17-/m0/s1") AnnotationAssertion( "RGPDEAGGEXEMMM-KRWDZBQOSA-N") AnnotationAssertion( "253.339") AnnotationAssertion( "253.14666") AnnotationAssertion( "C1N(CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110011-82-0") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7112578") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Nefopam") AnnotationAssertion( "CHEBI:88320") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nefopam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-nefopam) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:88323") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nefopam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((S)-nefopam(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the tertiary amino group of (S)-nefopam.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H20NO") AnnotationAssertion( "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m1/s1") AnnotationAssertion( "RGPDEAGGEXEMMM-QGZVFWFLSA-O") AnnotationAssertion( "254.347") AnnotationAssertion( "254.15394") AnnotationAssertion( "C1[NH+](CCO[C@@H](C=2C1=CC=CC2)C=3C=CC=CC3)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(S)-nefopam cation") AnnotationAssertion( "CHEBI:88324") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(S)-nefopam(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R)-nefopam(1+)) AnnotationAssertion( "An organic cation resulting from the protonation of the tertiary amino group of (R)-nefopam.") AnnotationAssertion( "+1") AnnotationAssertion( "C17H20NO") AnnotationAssertion( "InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3/p+1/t17-/m0/s1") AnnotationAssertion( "RGPDEAGGEXEMMM-KRWDZBQOSA-O") AnnotationAssertion( "254.347") AnnotationAssertion( "254.15394") AnnotationAssertion( "C1[NH+](CCO[C@H](C=2C1=CC=CC2)C=3C=CC=CC3)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R)-5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-5-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R)-nefopam cation") AnnotationAssertion( "CHEBI:88325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R)-nefopam(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aralkylammonium) AnnotationAssertion( "A primary ammonium ion obtained by protonation of the amino group of an aralkylamine; major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "CH5NR") AnnotationAssertion( "31.057") AnnotationAssertion( "31.04220") AnnotationAssertion( "[NH3+]C[*]") AnnotationAssertion( "CHEBI:142408") AnnotationAssertion(Annotation( "SUBMITTER") "MetaCyc:Aralkylamines") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aralkylamine") AnnotationAssertion( "CHEBI:88332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aralkylammonium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (CD437) AnnotationAssertion( "A naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells.") AnnotationAssertion( "0") AnnotationAssertion( "C27H26O3") AnnotationAssertion( "InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)") AnnotationAssertion( "LDGIHZJOIQSHPB-UHFFFAOYSA-N") AnnotationAssertion( "398.495") AnnotationAssertion( "398.18819") AnnotationAssertion( "C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:125316-60-1") AnnotationAssertion( "LINCS:LSM-6237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10942519") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11526443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12566985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12581872") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17474084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22446330") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9846184") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7445028") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-(3-adamantan-1-yl-4-hydroxyphenyl)naphthalene-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]-2-naphthalenecarboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "6-[4-hydroxy-3-(tricyclo[3.3.1.1(3,7)]dec-1-yl)phenyl]naphthalene-2-carboxylic acid") AnnotationAssertion(Annotation( "ChEBI") "AHPN") AnnotationAssertion(Annotation( "ChEBI") "Apoptosis Activator VI") AnnotationAssertion(Annotation( "ChEBI") "CD-437") AnnotationAssertion(Annotation( "ChemIDplus") "Cd 437") AnnotationAssertion( "CHEBI:88334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "CD437") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoic acid receptor gamma agonist) AnnotationAssertion( "Any retinoic acid receptor (RAR) agonist with specificity for RARgamma.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829754") AnnotationAssertion( "Wikipedia:Retinoic_acid_receptor_gamma") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "NR1B3 agonist") AnnotationAssertion(Annotation( "ChEBI") "NR1B3 agonists") AnnotationAssertion(Annotation( "ChEBI") "RARgamma agonist") AnnotationAssertion(Annotation( "ChEBI") "RARgamma agonists") AnnotationAssertion(Annotation( "ChEBI") "nuclear receptor subfamily 1, group B, member 3 agonist") AnnotationAssertion(Annotation( "ChEBI") "nuclear receptor subfamily 1, group B, member 3 agonists") AnnotationAssertion(Annotation( "ChEBI") "retinoic acid receptor gamma agonists") AnnotationAssertion( "CHEBI:88336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoic acid receptor gamma agonist") SubClassOf( ) # Class: (pyrrolotriazine) AnnotationAssertion( "Any organic heterobicyclic compound containing ortho-fused pyrrolidine and triazine rings.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "pyrrolotriazines") AnnotationAssertion( "CHEBI:88341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pyrrolotriazine") SubClassOf( ) SubClassOf( ) # Class: (Amyl salicylate) AnnotationAssertion( "0") AnnotationAssertion( "C12H16O3") AnnotationAssertion( "InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3") AnnotationAssertion( "RANVDUNFZBMTBK-UHFFFAOYSA-N") AnnotationAssertion( "208.254") AnnotationAssertion( "208.10994") AnnotationAssertion( "CCCCCOC(C1=CC=CC=C1O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2050-08-0") AnnotationAssertion( "HMDB:HMDB0038604") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxybenzoic acid, pentyl ester") AnnotationAssertion(Annotation( "HMDB") "Benzoic acid, 2-hydroxy-, pentyl ester") AnnotationAssertion(Annotation( "HMDB") "N-Amyl salicylate") AnnotationAssertion(Annotation( "HMDB") "Pentyl 2-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Pentyl salicylate") AnnotationAssertion(Annotation( "HMDB") "Salicylic acid, amyl ester") AnnotationAssertion(Annotation( "HMDB") "Salicylic acid, pentyl ester") AnnotationAssertion(Annotation( "HMDB") "pentyl 2-hydroxybenzoate") AnnotationAssertion( "CHEBI:88386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Amyl salicylate") SubClassOf( ) # Class: (Butylparaben) AnnotationAssertion( "0") AnnotationAssertion( "C11H14O3") AnnotationAssertion( "InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3") AnnotationAssertion( "QFOHBWFCKVYLES-UHFFFAOYSA-N") AnnotationAssertion( "194.227") AnnotationAssertion( "194.09429") AnnotationAssertion( "CCCCOC(C1=CC=C(C=C1)O)=O") AnnotationAssertion( "CHEBI:31329") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:94-26-8") AnnotationAssertion( "HMDB:HMDB0032575") AnnotationAssertion( "KEGG:D01420") AnnotationAssertion( "LINCS:LSM-2161") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18294789") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "4-(Butoxycarbonyl)phenol") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxybenzoic acid butyl ester") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxybenzoic acid, butyl ester") AnnotationAssertion(Annotation( "HMDB") "Aseptoform butyl") AnnotationAssertion(Annotation( "HMDB") "Benzoic acid, 4-hydroxy-, butyl ester") AnnotationAssertion(Annotation( "HMDB") "Benzoic acid, p-hydroxy-, butyl ester") AnnotationAssertion(Annotation( "HMDB") "Butoben") AnnotationAssertion(Annotation( "HMDB") "Butyl //p//-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Butyl 4-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Butyl butex") AnnotationAssertion(Annotation( "HMDB") "Butyl chemosept") AnnotationAssertion(Annotation( "HMDB") "Butyl p-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Butyl par asept") AnnotationAssertion(Annotation( "HMDB") "Butyl paraben") AnnotationAssertion(Annotation( "HMDB") "Butyl parahydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Butyl parahydroxybenzoate (JP15)") AnnotationAssertion(Annotation( "HMDB") "Butyl parahydroxybenzoate (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butyl parahydroxybenzoate (TN)") AnnotationAssertion(Annotation( "HMDB") "Butyl parasept") AnnotationAssertion(Annotation( "HMDB") "Butyl tegosept") AnnotationAssertion(Annotation( "HMDB") "Butyl-p-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Butyl-parasept") AnnotationAssertion(Annotation( "HMDB") "Butylparaben (NF)") AnnotationAssertion(Annotation( "HMDB") "Butylparaben (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Butylparaben (TN)") AnnotationAssertion(Annotation( "HMDB") "Butylparaben [usan]") AnnotationAssertion(Annotation( "HMDB") "FEMA 2203") AnnotationAssertion(Annotation( "HMDB") "Lexgard b") AnnotationAssertion(Annotation( "HMDB") "N-Butyl 4-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl p-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl paraben") AnnotationAssertion(Annotation( "HMDB") "N-Butyl parahydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl-4-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl-p-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "N-Butyl-paraben") AnnotationAssertion(Annotation( "HMDB") "Nipabutyl") AnnotationAssertion(Annotation( "HMDB") "P-Hydroxy butyl benzoate") AnnotationAssertion(Annotation( "HMDB") "P-Hydroxybenzoic acid N-butyl ester") AnnotationAssertion(Annotation( "HMDB") "P-Hydroxybenzoic acid butyl ester") AnnotationAssertion(Annotation( "HMDB") "P-Hydroxybenzoic acid, butyl ester") AnnotationAssertion(Annotation( "HMDB") "P-Hydroxybenzoic butyl ester") AnnotationAssertion(Annotation( "HMDB") "Parasept") AnnotationAssertion(Annotation( "HMDB") "Preserval b") AnnotationAssertion(Annotation( "HMDB") "SPF") AnnotationAssertion(Annotation( "HMDB") "Solbrol b") AnnotationAssertion(Annotation( "HMDB") "Tegosept B") AnnotationAssertion(Annotation( "HMDB") "Tegosept butyl") AnnotationAssertion(Annotation( "HMDB") "butyl 4-hydroxybenzoate") AnnotationAssertion( "CHEBI:88542") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Butylparaben") SubClassOf( ) # Class: (Rilmenidine) AnnotationAssertion( "0") AnnotationAssertion( "C10H16N2O") AnnotationAssertion( "InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)") AnnotationAssertion( "CQXADFVORZEARL-UHFFFAOYSA-N") AnnotationAssertion( "180.247") AnnotationAssertion( "180.12626") AnnotationAssertion( "C1CC1C(NC1=NCCO1)C1CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54187-04-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2381") AnnotationAssertion( "KEGG:C11120") AnnotationAssertion( "KEGG:D08482") AnnotationAssertion( "LINCS:LSM-4253") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rilmenidine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Oxaminozoline") AnnotationAssertion(Annotation( "DrugCentral") "rilmenidene") AnnotationAssertion(Annotation( "DrugCentral") "rilmenidine dihydrogen phosphate") AnnotationAssertion(Annotation( "DrugCentral") "rilmenidine phosphate") AnnotationAssertion( "CHEBI:8862") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Rilmenidine") SubClassOf( ) # Class: (Riluzole) AnnotationAssertion( "0") AnnotationAssertion( "C8H5F3N2OS") AnnotationAssertion( "InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)") AnnotationAssertion( "FTALBRSUTCGOEG-UHFFFAOYSA-N") AnnotationAssertion( "234.200") AnnotationAssertion( "234.00747") AnnotationAssertion( "Nc1nc2ccc(OC(F)(F)F)cc2s1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1744-22-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2382") AnnotationAssertion( "HMDB:HMDB0014878") AnnotationAssertion( "KEGG:C07937") AnnotationAssertion( "KEGG:D00775") AnnotationAssertion( "LINCS:LSM-2471") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Riluzole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "6-Trifluoromethoxybenzothiazol-2-ylamine") AnnotationAssertion(Annotation( "DrugCentral") "RP-54274") AnnotationAssertion(Annotation( "DrugCentral") "RP54274") AnnotationAssertion(Annotation( "DrugCentral") "rilutek") AnnotationAssertion(Annotation( "DrugCentral") "rilutor") AnnotationAssertion(Annotation( "DrugCentral") "riluzole HCl") AnnotationAssertion(Annotation( "DrugCentral") "riluzole hydrochloride") AnnotationAssertion( "CHEBI:8863") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Riluzole") SubClassOf( ) # Class: (Ethylhexyl salicylate) AnnotationAssertion( "0") AnnotationAssertion( "C15H22O3") AnnotationAssertion( "InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3") AnnotationAssertion( "FMRHJJZUHUTGKE-UHFFFAOYSA-N") AnnotationAssertion( "250.334") AnnotationAssertion( "250.15689") AnnotationAssertion( "CCCCC(CC)COC(C1=CC=CC=C1O)=O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:118-60-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4241") AnnotationAssertion( "HMDB:HMDB0061839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14617432") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16956469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18498482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18966155") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18967342") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20233542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "2-ethylhexyl 2-hydroxybenzoate") AnnotationAssertion(Annotation( "HMDB") "Ethylhexyl salicylic acid") AnnotationAssertion(Annotation( "DrugCentral") "octyl salicylate") AnnotationAssertion( "CHEBI:88639") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ethylhexyl salicylate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Risedronic acid) AnnotationAssertion( "0") AnnotationAssertion( "C7H11NO7P2") AnnotationAssertion( "InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)") AnnotationAssertion( "IIDJRNMFWXDHID-UHFFFAOYSA-N") AnnotationAssertion( "283.113") AnnotationAssertion( "283.00108") AnnotationAssertion( "OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:105462-24-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2387") AnnotationAssertion( "HMDB:HMDB0015022") AnnotationAssertion( "KEGG:C08233") AnnotationAssertion( "KEGG:D08484") AnnotationAssertion( "PDBeChem:RIS") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Risedronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Risedronate") AnnotationAssertion(Annotation( "DrugCentral") "actonel") AnnotationAssertion(Annotation( "DrugCentral") "risedronate sodium") AnnotationAssertion(Annotation( "DrugCentral") "risedronate sodium anhydrous") AnnotationAssertion(Annotation( "DrugCentral") "risedronate sodium hemi-pentahydrate") AnnotationAssertion(Annotation( "DrugCentral") "risedronate sodium hydrate") AnnotationAssertion(Annotation( "DrugCentral") "risedronate sodium monohydrate") AnnotationAssertion(Annotation( "DrugCentral") "risedronic acid monohydrate") AnnotationAssertion(Annotation( "DrugCentral") "risedronic acid monosodium salt") AnnotationAssertion(Annotation( "DrugCentral") "sodium risedronate") AnnotationAssertion(Annotation( "DrugCentral") "sodium risedronate hydrate") AnnotationAssertion( "CHEBI:8869") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Risedronic acid") SubClassOf( ) # Class: (risperidone) AnnotationAssertion( "A member of the class of pyridopyrimidines that is 2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C23H27FN4O2") AnnotationAssertion( "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3") AnnotationAssertion( "RAPZEAPATHNIPO-UHFFFAOYSA-N") AnnotationAssertion( "410.48450") AnnotationAssertion( "410.21180") AnnotationAssertion( "Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4891881") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106266-06-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:106266-06-2") AnnotationAssertion( "DrugBank:DB00734") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2389") AnnotationAssertion( "HMDB:HMDB0005020") AnnotationAssertion( "KEGG:D00426") AnnotationAssertion( "LINCS:LSM-3193") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11229618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11476125") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14687852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14728058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15096074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17054229") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18545060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18722468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19412457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23327578") AnnotationAssertion( "Patent:EP196132") AnnotationAssertion( "Patent:US4804663") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4891881") AnnotationAssertion( "Wikipedia:Risperidone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-{2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one") AnnotationAssertion(Annotation( "IUPHAR") "risperidone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Risperdal") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Risperin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rispolept") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rispolin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sequinan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "risperidona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "risperidone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "risperidone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "risperidonum") AnnotationAssertion( "CHEBI:8871") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "risperidone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ritodrine) AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO3") AnnotationAssertion( "287.359") AnnotationAssertion( "287.15214") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:26652-09-5") AnnotationAssertion( "DrugBank:DB00867") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2390") AnnotationAssertion( "HMDB:HMDB0015005") AnnotationAssertion( "KEGG:C07239") AnnotationAssertion( "KEGG:D02359") AnnotationAssertion( "LINCS:LSM-3138") AnnotationAssertion( "Wikipedia:Ritodrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-erythro-1-(p-hydroxyphenyl)-2-[2-(p-hydroxyphenyl)ethylamino]-1-propanol") AnnotationAssertion(Annotation( "ChEBI") "(+-)-ritodrine") AnnotationAssertion(Annotation( "ChEBI") "rac-ritodrine") AnnotationAssertion(Annotation( "ChEBI") "racemic ritodrine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ritodrina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ritodrine") AnnotationAssertion(Annotation( "ChEBI") "ritodrine racemate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ritodrinum") AnnotationAssertion( "CHEBI:8872") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ritodrine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rivastigmine) AnnotationAssertion( "A carbamate ester obtained by formal condensation of the carboxy group of ethyl(methyl)carbamic acid with the phenolic OH group of 3-[(1S)-1-(dimethylamino)ethyl]phenol. A reversible cholinesterase inhibitor.") AnnotationAssertion( "0") AnnotationAssertion( "C14H22N2O2") AnnotationAssertion( "InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1") AnnotationAssertion( "XSVMFMHYUFZWBK-NSHDSACASA-N") AnnotationAssertion( "250.33670") AnnotationAssertion( "250.16813") AnnotationAssertion( "CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:123441-03-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:123441-03-2") AnnotationAssertion( "DrugBank:DB00989") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2392") AnnotationAssertion( "KEGG:C11766") AnnotationAssertion( "KEGG:D03822") AnnotationAssertion( "LINCS:LSM-5280") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19032006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19370562") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19392927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19619073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19893314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20070789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20370805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20865460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21131668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21246897") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21977379") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21996001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22009228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22010358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22044027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22054233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22068922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22087207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22163241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22163242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22163243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22173266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22195801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22224039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22230648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22230878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22290743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22362231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22409834") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22451057") AnnotationAssertion( "Patent:DE3805744") AnnotationAssertion( "Patent:EP1980552") AnnotationAssertion( "Patent:EP2233465") AnnotationAssertion( "Patent:US2008255383") AnnotationAssertion( "Patent:US2009298817") AnnotationAssertion( "Patent:US5602176") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7875788") AnnotationAssertion( "Wikipedia:Rivastigmine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1S)-1-(dimethylamino)ethyl]phenyl ethyl(methyl)carbamate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(S)-3-(1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate") AnnotationAssertion(Annotation( "ChemIDplus") "m-((S)-1-(Dimethylamino)ethyl)phenyl ethylmethylcarbamate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rivastigmine") AnnotationAssertion( "CHEBI:8874") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rivastigmine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,3-disulfanylpropane-1-sulfonic acid) AnnotationAssertion( "An alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3.") AnnotationAssertion( "0") AnnotationAssertion( "C3H8O3S3") AnnotationAssertion( "InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)") AnnotationAssertion( "JLVSRWOIZZXQAD-UHFFFAOYSA-N") AnnotationAssertion( "188.29182") AnnotationAssertion( "187.96356") AnnotationAssertion( "OS(=O)(=O)CC(S)CS") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1763751") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:74-61-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:74-61-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2792") AnnotationAssertion( "KEGG:C10922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17940195") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1763751") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,3-disulfanylpropane-1-sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2,3-dimercapto-1-propanesulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dimercapto-1-propanesulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2,3-Dimercaptopropan-1-sulfonsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2,3-Dimercaptopropane-1-sulfonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "DL-2,3-Dimercaptopropane-1-sulfonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "DMPS") AnnotationAssertion( "CHEBI:888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,3-disulfanylpropane-1-sulfonic acid") SubClassOf( ) SubClassOf( ) # Class: (rocuronium) AnnotationAssertion( "A 5alpha-androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents.") AnnotationAssertion( "+1") AnnotationAssertion( "C32H53N2O4") AnnotationAssertion( "InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1") AnnotationAssertion( "YXRDKMPIGHSVRX-OOJCLDBCSA-N") AnnotationAssertion( "529.77420") AnnotationAssertion( "529.39998") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(CCCC3)CC=C)[C@@]1(C)C[C@@H]([C@@H](O)C2)N1CCOCC1") AnnotationAssertion( "CHEBI:340257") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7155288") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:143558-00-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:143558-00-3") AnnotationAssertion( "DrugBank:DB00728") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2396") AnnotationAssertion( "KEGG:C07556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10594422") AnnotationAssertion(Annotation( "ChEMBL") "PMID:11123992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16764586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23238810") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23372882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23544332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23560186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23641322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23678983") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23859417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24147111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7741284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8279688") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7155288") AnnotationAssertion( "Wikipedia:Rocuronium") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2beta,3alpha,5alpha,16beta,17beta)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rocuronium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rofecoxib) AnnotationAssertion( "A butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14O4S") AnnotationAssertion( "InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3") AnnotationAssertion( "RZJQGNCSTQAWON-UHFFFAOYSA-N") AnnotationAssertion( "314.35600") AnnotationAssertion( "314.06128") AnnotationAssertion( "CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8269007") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:162011-90-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:162011-90-7") AnnotationAssertion( "DrugBank:DB00533") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2397") AnnotationAssertion( "KEGG:C07590") AnnotationAssertion( "KEGG:D00568") AnnotationAssertion( "LINCS:LSM-2482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10859630") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11014111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12069696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16934051") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20162413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8269007") AnnotationAssertion( "Wikipedia:Rofecoxib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rofecoxib") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone") AnnotationAssertion(Annotation( "ChemIDplus") "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone") AnnotationAssertion(Annotation( "ChemIDplus") "Ceoxx") AnnotationAssertion(Annotation( "ChemIDplus") "Vioxx") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rofecoxib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "rofecoxibum") AnnotationAssertion( "CHEBI:8887") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rofecoxib") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ropinirole) AnnotationAssertion( "0") AnnotationAssertion( "C16H24N2O") AnnotationAssertion( "InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)") AnnotationAssertion( "UHSKFQJFRQCDBE-UHFFFAOYSA-N") AnnotationAssertion( "260.37464") AnnotationAssertion( "260.18886") AnnotationAssertion( "CCCN(CCC)CCc1cccc2NC(=O)Cc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6062222") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91374-21-9") AnnotationAssertion( "DrugBank:DB00268") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2402") AnnotationAssertion( "KEGG:C07564") AnnotationAssertion( "KEGG:D08489") AnnotationAssertion( "LINCS:LSM-2351") AnnotationAssertion( "Patent:US4452808") AnnotationAssertion( "Wikipedia:Ropinirole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-[2-(dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ropinirole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ropinirol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ropinirole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ropinirole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ropinirolum") AnnotationAssertion( "CHEBI:8888") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ropinirole") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Ruscogenin) AnnotationAssertion( "0") AnnotationAssertion( "C27H42O4") AnnotationAssertion( "InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1") AnnotationAssertion( "QMQIQBOGXYYATH-IDABPMKMSA-N") AnnotationAssertion( "430.621") AnnotationAssertion( "430.30831") AnnotationAssertion( "C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:472-11-7") AnnotationAssertion( "KEGG:C08909") AnnotationAssertion( "KEGG:D08498") AnnotationAssertion( "KNApSAcK:C00003587") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ruscogenin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:8913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Ruscogenin") SubClassOf( ) # Class: (Gestrinone) AnnotationAssertion( "0") AnnotationAssertion( "C21H24O2") AnnotationAssertion( "InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1") AnnotationAssertion( "BJJXHLWLUDYTGC-ANULTFPQSA-N") AnnotationAssertion( "308.415") AnnotationAssertion( "308.17763") AnnotationAssertion( "O[C@@]1([C@@]2([C@]([C@]3(C(C=C2)=C4C(CC3)=CC(=O)CC4)[H])(CC1)[H])CC)C#C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:16320-04-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1292") AnnotationAssertion( "HMDB:HMDB0002720") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11076067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15934041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17707720") AnnotationAssertion( "Wikipedia:Gestrinone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one") AnnotationAssertion(Annotation( "HMDB") "(17a)-13-ethyl-17-hydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one") AnnotationAssertion(Annotation( "HMDB") "13-Ethyl-17-hydroxy-18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one") AnnotationAssertion(Annotation( "HMDB") "13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one") AnnotationAssertion(Annotation( "HMDB") "Dimetriose") AnnotationAssertion(Annotation( "HMDB") "Ethylnorgestrienone") AnnotationAssertion(Annotation( "HMDB") "Gestrigone") AnnotationAssertion(Annotation( "HMDB") "Gestrinona") AnnotationAssertion(Annotation( "HMDB") "Nemestran") AnnotationAssertion(Annotation( "HMDB") "Tridomose") AnnotationAssertion(Annotation( "DrugCentral") "dimetrose") AnnotationAssertion( "CHEBI:89642") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Gestrinone") SubClassOf( ) # Class: (cyclotetradecane) AnnotationAssertion( "A cycloalkane that consists of fourteen carbons each bonded with two hydrogens.") AnnotationAssertion( "0") AnnotationAssertion( "C14H28") AnnotationAssertion( "InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2") AnnotationAssertion( "KATXJJSCAPBIOB-UHFFFAOYSA-N") AnnotationAssertion( "196.378") AnnotationAssertion( "196.21910") AnnotationAssertion( "C1CCCCCCCCCCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:295-17-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:295-17-0") AnnotationAssertion( "FooDB:FDB011637") AnnotationAssertion( "HMDB:HMDB0033567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16002169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24260553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24421258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29034429") AnnotationAssertion( "Wikipedia:Cyclotetradecane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclotetradecane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:89715") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cyclotetradecane") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (SN-38) AnnotationAssertion( "A member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself.") AnnotationAssertion( "0") AnnotationAssertion( "C22H20N2O5") AnnotationAssertion( "InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1") AnnotationAssertion( "FJHBVJOVLFPMQE-QFIPXVFZSA-N") AnnotationAssertion( "392.411") AnnotationAssertion( "392.13722") AnnotationAssertion( "CCC1=C2C=C(O)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)[C@]2(O)CC)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86639-52-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:86639-52-3") AnnotationAssertion( "HMDB:HMDB0060510") AnnotationAssertion( "KEGG:C11173") AnnotationAssertion( "PDBeChem:RS4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23921491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24194565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24477982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24494988") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24842785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24990485") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25233635") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25910639") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25917289") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26080460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26106073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26330269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26337772") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26381056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26505475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26518357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26526067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26529243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26541586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26656185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26695118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26728136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31321449") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31707444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31956782") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32032928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32104495") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32385283") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32387182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33125824") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33138058") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33475937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33615176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33774525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33851564") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4829984") AnnotationAssertion( "Wikipedia:SN-38") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione") AnnotationAssertion(Annotation( "UniProt") "SN-38") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-Hydroxy-7-ethylcamptothecin") AnnotationAssertion(Annotation( "ChemIDplus") "7-Ethyl-10-hydroxy-20(S)-camptothecin") AnnotationAssertion(Annotation( "ChemIDplus") "7-Ethyl-10-hydroxycamptothecin") AnnotationAssertion(Annotation( "ChemIDplus") "NK 012") AnnotationAssertion(Annotation( "ChemIDplus") "NK-012") AnnotationAssertion(Annotation( "ChemIDplus") "SN 38") AnnotationAssertion(Annotation( "ChemIDplus") "SN 38 lactone") AnnotationAssertion( "CHEBI:8988") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "SN-38") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-Methoxy-4-methylphenol) AnnotationAssertion( "0") AnnotationAssertion( "C8H10O2") AnnotationAssertion( "InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3") AnnotationAssertion( "PETRWTHZSKVLRE-UHFFFAOYSA-N") AnnotationAssertion( "138.164") AnnotationAssertion( "138.06808") AnnotationAssertion( "CC=1C=CC(=C(C1)OC)O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93-51-6") AnnotationAssertion( "HMDB:HMDB0032136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17314143") AnnotationAssertion(Annotation( "HMDB") "2-methoxy-4-methylphenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1-Hydroxy-2-methoxy-4-methylbenzene") AnnotationAssertion(Annotation( "HMDB") "2-Hydroxy-5-methylanisole") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-cresol") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-methyl-Phenol") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-methylphenol (4-methylguaiacol)") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-methylphenol (creosol)") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-4-methylphenol, 9CI") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-p-Cresol") AnnotationAssertion(Annotation( "HMDB") "2-Methoxy-p-cresol") AnnotationAssertion(Annotation( "HMDB") "3-Methoxy-4-hydroxytoluene") AnnotationAssertion(Annotation( "HMDB") "3-Methoxy-4-methyl-Phenol") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxy-3-methoxy-1-methylbenzene") AnnotationAssertion(Annotation( "HMDB") "4-Hydroxy-3-methoxytoluene") AnnotationAssertion(Annotation( "HMDB") "4-Methyl guaiacol") AnnotationAssertion(Annotation( "HMDB") "4-Methyl-2-methoxyphenol") AnnotationAssertion(Annotation( "HMDB") "4-Methyl-2-methoxyphenol (4-methylguaiacol)") AnnotationAssertion(Annotation( "HMDB") "4-Methylguaiacol") AnnotationAssertion(Annotation( "HMDB") "5-Methylguaiacol") AnnotationAssertion(Annotation( "HMDB") "Creosol") AnnotationAssertion(Annotation( "HMDB") "Cresolum drudum") AnnotationAssertion(Annotation( "HMDB") "FEMA 2671") AnnotationAssertion(Annotation( "HMDB") "Homocatechol methyl ester") AnnotationAssertion(Annotation( "HMDB") "Homocatechol monomethyl ether") AnnotationAssertion(Annotation( "HMDB") "Homoguaiacol") AnnotationAssertion(Annotation( "HMDB") "Kreosol") AnnotationAssertion(Annotation( "HMDB") "P-Creosol") AnnotationAssertion(Annotation( "HMDB") "P-Methylguaiacol") AnnotationAssertion(Annotation( "HMDB") "P-Methylguaicol") AnnotationAssertion(Annotation( "HMDB") "Phenol, 4-methyl-2-methoxy") AnnotationAssertion(Annotation( "HMDB") "Rohkcrsol") AnnotationAssertion(Annotation( "HMDB") "Valspice") AnnotationAssertion( "CHEBI:89886") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-Methoxy-4-methylphenol") SubClassOf( ) SubClassOf( ) # Class: (Methylephedrine) AnnotationAssertion( "0") AnnotationAssertion( "C11H17NO") AnnotationAssertion( "InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3") AnnotationAssertion( "FMCGSUUBYTWNDP-UHFFFAOYSA-N") AnnotationAssertion( "179.259") AnnotationAssertion( "179.13101") AnnotationAssertion( "CC(C(C1=CC=CC=C1)O)N(C)C") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:552-79-4") AnnotationAssertion( "HMDB:HMDB0041932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24029555") AnnotationAssertion( "Wikipedia:methylephedrine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "(1R,2S)-(-)-N-Methylephedrine") AnnotationAssertion(Annotation( "HMDB") "(1Rs,2Rs)-2-dimethylamino-1-phenylpropan-1-ol") AnnotationAssertion(Annotation( "HMDB") "2-(dimethylamino)-1-phenylpropan-1-ol") AnnotationAssertion(Annotation( "HMDB") "Dl-Methylephedrine hydrochloride") AnnotationAssertion(Annotation( "HMDB") "Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcohol") AnnotationAssertion(Annotation( "HMDB") "L-Methylephedrine hydrochloride (JAN)") AnnotationAssertion(Annotation( "HMDB") "Methylephedrin") AnnotationAssertion(Annotation( "HMDB") "N,N-Dimethylnorephedrine") AnnotationAssertion(Annotation( "HMDB") "N,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanol") AnnotationAssertion(Annotation( "HMDB") "N-Methylephedrine") AnnotationAssertion( "CHEBI:90046") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Methylephedrine") SubClassOf( ) # Class: (salmeterol) AnnotationAssertion( "A racemate consisting of equal parts of (R)- and (S)-salmeterol. It is a potent and selective beta2-adrenoceptor agonist (EC50 = 5.3 nM). Unlike other beta2 agonists, it binds to the exo-site domain of beta2 receptors, producing a slow onset of action and prolonged activation.") AnnotationAssertion( "0") AnnotationAssertion( "C25H37NO4") AnnotationAssertion( "415.56560") AnnotationAssertion( "415.27226") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89365-50-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89365-50-4") AnnotationAssertion( "DrugBank:DB00938") AnnotationAssertion( "HMDB:HMDB0015073") AnnotationAssertion( "KEGG:C07241") AnnotationAssertion( "KEGG:D05792") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22192967") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22231554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22235841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22245487") AnnotationAssertion( "Patent:DE3414752") AnnotationAssertion( "Patent:US4992474") AnnotationAssertion( "Wikipedia:Salmeterol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salmeterol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-4-hydroxy-alpha(1)-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-m-xylene-alpha,alpha(1)-diol") AnnotationAssertion(Annotation( "ChEBI") "(+-)-salmeterol") AnnotationAssertion(Annotation( "ChEBI") "(RS)-4-hydroxy-alpha(1)-({[6-(4-phenylbutoxy)hexyl]amino}methyl)-1,3-benzenedimethanol") AnnotationAssertion(Annotation( "ChEBI") "(RS)-salmeterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "salmeterol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "salmeterol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "salmeterolum") AnnotationAssertion( "CHEBI:9011") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salmeterol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indigo carmine (acid form)) AnnotationAssertion( "A member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids.") AnnotationAssertion( "0") AnnotationAssertion( "C16H10N2O8S2") AnnotationAssertion( "InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+") AnnotationAssertion( "CFZXDJWFRVEWSR-BUHFOSPRSA-N") AnnotationAssertion( "422.392") AnnotationAssertion( "421.98786") AnnotationAssertion( "C=1(C=CC2=C(C1)C(\\C(=C\\3/NC=4C=CC(=CC4C3=O)S(O)(=O)=O)\\N2)=O)S(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:483-20-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4575") AnnotationAssertion( "HMDB:HMDB0059912") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:64330") AnnotationAssertion( "Wikipedia:Indigo_carmine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-3-oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Indigotindisulfonate") AnnotationAssertion(Annotation( "ChemIDplus") "Indigotindisulfonic acid") AnnotationAssertion(Annotation( "ChEBI") "indigo carmine free acid") AnnotationAssertion(Annotation( "ChEBI") "indigo-5,5'-disulfonic acid") AnnotationAssertion( "CHEBI:90117") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indigo carmine (acid form)") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (indigo carmine(2-)) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90120") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "indigo carmine(2-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (salsalate) AnnotationAssertion( "A dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes.") AnnotationAssertion( "0") AnnotationAssertion( "C14H10O5") AnnotationAssertion( "InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)") AnnotationAssertion( "WVYADZUPLLSGPU-UHFFFAOYSA-N") AnnotationAssertion( "258.22620") AnnotationAssertion( "258.05282") AnnotationAssertion( "OC(=O)c1ccccc1OC(=O)c1ccccc1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:552-94-3") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:552-94-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:552-94-3") AnnotationAssertion( "DrugBank:DB01399") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2420") AnnotationAssertion( "KEGG:D00428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20613460") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20876710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21289240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21519323") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21617098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21764223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21903749") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21938543") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22357964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22388922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22517326") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22782506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22784842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23680037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23801715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23817699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23817718") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23825542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23871515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23948064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24130358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2590908") AnnotationAssertion( "Wikipedia:Salsalate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(2-hydroxybenzoyl)oxy]benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-Carboxyphenyl salicylate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Disalcid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Disalicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Disalicylsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "O-Salicylcylsalicylsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Salicylic acid bimolecular ester") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Salicyloxysalicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Salicyloylsalicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Sasapyrin") AnnotationAssertion(Annotation( "KEGG_DRUG") "Sasapyrine") AnnotationAssertion(Annotation( "ChemIDplus") "Sasapyrinum") AnnotationAssertion(Annotation( "ChemIDplus") "o-Salicylsalicylic acid") AnnotationAssertion(Annotation( "DrugBank") "salicylsalicylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "salsalate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "salsalate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "salsalato") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "salsalatum") AnnotationAssertion( "CHEBI:9014") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "salsalate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (c-Jun N-terminal kinase inhibitor) AnnotationAssertion( "An EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor that inhibits the action of c-Jun N-terminal kinase.") AnnotationAssertion( "Wikipedia:C-Jun_N-terminal_kinases") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "JNK inhibitor") AnnotationAssertion(Annotation( "ChEBI") "JNK inhibitors") AnnotationAssertion(Annotation( "ChEBI") "c-Jun N-terminal kinase inhibitors") AnnotationAssertion( "CHEBI:90172") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "c-Jun N-terminal kinase inhibitor") SubClassOf( ) # Class: (LAC dye) AnnotationAssertion( "A four-component mixture of dyes obtained from the secretions of the insect species Laccifer lacca. The four components of LAC are laccaic acids A, B, C and D of which laccaic acid A is the most abundant.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60687-93-6") AnnotationAssertion( "Wikipedia:Lac") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "C.I. 75450") AnnotationAssertion(Annotation( "ChemIDplus") "C.I. Natural Red 25") AnnotationAssertion(Annotation( "ChemIDplus") "LAC") AnnotationAssertion(Annotation( "ChemIDplus") "LAC Lake") AnnotationAssertion(Annotation( "ChEBI") "Shellac") AnnotationAssertion(Annotation( "ChEBI") "laccaic acid") AnnotationAssertion(Annotation( "ChEBI") "natural red 25") AnnotationAssertion( "CHEBI:90184") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "LAC dye") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (laccaic acid A) AnnotationAssertion( "A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-acetamidoethyl)-2-hydroxyphenyl group at position 7. The major component of LAC dye together with laccaic acids B, C and D") AnnotationAssertion( "0") AnnotationAssertion( "C26H19NO12") AnnotationAssertion( "InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)") AnnotationAssertion( "IHLWXZNPOVMUFQ-UHFFFAOYSA-N") AnnotationAssertion( "537.430") AnnotationAssertion( "537.09073") AnnotationAssertion( "C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCNC(=O)C)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:15979-35-8") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12092412") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23295218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23839987") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2715209") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[5-(2-acetamidoethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90186") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laccaic acid A") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (laccaic acid B) AnnotationAssertion( "A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D") AnnotationAssertion( "0") AnnotationAssertion( "C24H16O12") AnnotationAssertion( "InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36)") AnnotationAssertion( "BVLPXKYBBOURAF-UHFFFAOYSA-N") AnnotationAssertion( "496.378") AnnotationAssertion( "496.06418") AnnotationAssertion( "C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CCO)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:17249-00-2") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9697316") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2230802") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90188") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laccaic acid B") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor) AnnotationAssertion( "An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of DNA (cytosine-5-)-methyltransferase (EC 2.1.1.37).") AnnotationAssertion( "Wikipedia:DNMT1") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "DNA 5-cytosine methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA 5-cytosine methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA cytosine c(5) methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA cytosine c(5) methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA cytosine methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA cytosine methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA transmethylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA transmethylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-cytosine 5-methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-cytosine 5-methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "DNA-cytosine methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "DNA-cytosine methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.37 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.1.1.37 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EcoRI methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EcoRI methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HpaII methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HpaII methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "HpaII' methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "HpaII' methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "M.BsuRIa inhibitor") AnnotationAssertion(Annotation( "ChEBI") "M.BsuRIa inhibitors") AnnotationAssertion(Annotation( "ChEBI") "M.BsuRIb inhibitor") AnnotationAssertion(Annotation( "ChEBI") "M.BsuRIb inhibitors") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:DNA (cytosine-5-)-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "S-adenosyl-L-methionine:DNA (cytosine-5-)-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "Typ II DNA methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "Typ II DNA methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytosine 5-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytosine 5-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytosine DNA methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytosine DNA methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytosine DNA methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "cytosine-specific DNA methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "cytosine-specific DNA methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleate methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic (cytosine-5-)-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic (cytosine-5-)-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid (cytosine-5-)-methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid (cytosine-5-)-methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid modification methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic acid modification methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxyribonucleic methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "methylphosphotriester-DNA methyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "methylphosphotriester-DNA methyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "modification methylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "modification methylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "restriction-modification system inhibitor") AnnotationAssertion(Annotation( "ChEBI") "restriction-modification system inhibitors") AnnotationAssertion(Annotation( "ChEBI") "site-specific DNA-methyltransferase (cytosine-specific) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "site-specific DNA-methyltransferase (cytosine-specific) inhibitors") AnnotationAssertion( "CHEBI:90190") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.1.1.37 [DNA (cytosine-5-)-methyltransferase] inhibitor") SubClassOf( ) # Class: (raloxifene(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3.") AnnotationAssertion( "+1") AnnotationAssertion( "C28H28NO4S") AnnotationAssertion( "InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1") AnnotationAssertion( "GZUITABIAKMVPG-UHFFFAOYSA-O") AnnotationAssertion( "474.593") AnnotationAssertion( "474.17336") AnnotationAssertion( "S1C(=C(C2=C1C=C(O)C=C2)C(=O)C3=CC=C(OCC[NH+]4CCCCC4)C=C3)C5=CC=C(O)C=C5") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90191") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "raloxifene(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (laccaic acid C) AnnotationAssertion( "A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, B and D") AnnotationAssertion( "0") AnnotationAssertion( "C25H17NO13") AnnotationAssertion( "InChI=1S/C25H17NO13/c26-9(23(34)35)4-6-1-2-10(27)7(3-6)13-20(31)17-16(22(33)21(13)32)18(29)8-5-11(28)14(24(36)37)15(25(38)39)12(8)19(17)30/h1-3,5,9,27-28,31-33H,4,26H2,(H,34,35)(H,36,37)(H,38,39)") AnnotationAssertion( "VRXULZFQCGXCRV-UHFFFAOYSA-N") AnnotationAssertion( "539.402") AnnotationAssertion( "539.06999") AnnotationAssertion( "C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C(=O)O)C(C2=C(O)C1O)=O)=O)O)C=4C(=CC=C(C4)CC(N)C(=O)O)O") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2687777") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3,5,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracene-1,2-dicarboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90192") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laccaic acid C") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (laccaic acid D) AnnotationAssertion( "A trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C.") AnnotationAssertion( "0") AnnotationAssertion( "C16H10O7") AnnotationAssertion( "InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)") AnnotationAssertion( "DDTNCHWMNZLWKO-UHFFFAOYSA-N") AnnotationAssertion( "314.247") AnnotationAssertion( "314.04265") AnnotationAssertion( "C=1C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=CC1O)=O)=O)O") AnnotationAssertion(Annotation( "KNApSAcK") "CAS:18499-84-8") AnnotationAssertion( "HMDB:HMDB0029508") AnnotationAssertion( "KNApSAcK:C00051186") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21271239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24267092") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29215010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30150747") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3122381") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "9,10-Dihydro-3,6,8-trihydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid") AnnotationAssertion(Annotation( "HMDB") "Flavokermesic acid") AnnotationAssertion(Annotation( "HMDB") "Xanthokermesic acid") AnnotationAssertion( "CHEBI:90194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "laccaic acid D") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (quizartinib) AnnotationAssertion( "A member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group.") AnnotationAssertion( "0") AnnotationAssertion( "C29H32N6O4S") AnnotationAssertion( "InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)") AnnotationAssertion( "CVWXJKQAOSCOAB-UHFFFAOYSA-N") AnnotationAssertion( "560.669") AnnotationAssertion( "560.22057") AnnotationAssertion( "S1C2=C(N3C1=NC(=C3)C4=CC=C(NC(=O)NC5=NOC(C(C)(C)C)=C5)C=C4)C=CC(OCCN6CCOCC6)=C2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:950769-58-1") AnnotationAssertion( "HMDB:HMDB0257064") AnnotationAssertion( "KEGG:D09955") AnnotationAssertion( "LINCS:LSM-1037") AnnotationAssertion( "PDBeChem:P30") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19654408") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22875611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23412931") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23497317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23967177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24070241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24518522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24883179") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25145428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25775444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25837374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25847190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29212189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30997851") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31114157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32772726") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33415416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35680789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36473282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37116523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37145493") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37245251") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37253972") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37698367") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37715270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37741898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37871118") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37945814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051808") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12981016") AnnotationAssertion( "Wikipedia:Quizartinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AC 010220") AnnotationAssertion(Annotation( "ChemIDplus") "AC 220") AnnotationAssertion(Annotation( "ChemIDplus") "AC010220") AnnotationAssertion(Annotation( "ChemIDplus") "AC220") AnnotationAssertion(Annotation( "ChemIDplus") "N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1-b)benzothiazol-2-yl)phenyl)urea") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vanflyta") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "quizartinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "quizartinibum") AnnotationAssertion( "CHEBI:90217") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "quizartinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,7-dibromo-4-hydroxymercurifluorescein(2-)) AnnotationAssertion( "A benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein.") AnnotationAssertion( "-2") AnnotationAssertion( "C20H8Br2HgO6") AnnotationAssertion( "InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/q;+1;/p-3") AnnotationAssertion( "OHCFGBLQZMYRTR-UHFFFAOYSA-K") AnnotationAssertion( "704.681") AnnotationAssertion( "703.84050") AnnotationAssertion( "C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl](hydroxy)mercury") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90220") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,7-dibromo-4-hydroxymercurifluorescein(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2,7-dibromo-4-hydroxymercurifluorescein) AnnotationAssertion( "A xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4.") AnnotationAssertion( "0") AnnotationAssertion( "C20H10Br2HgO6") AnnotationAssertion( "InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/q;+1;/p-1") AnnotationAssertion( "OHCFGBLQZMYRTR-UHFFFAOYSA-M") AnnotationAssertion( "706.697") AnnotationAssertion( "705.85506") AnnotationAssertion( "C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)O)[Hg]O)C4=CC=CC=C4C(O)=O)=O)Br") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24643996") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[2,7-dibromo-9-(2-carboxyphenyl)-6-hydroxy-3-oxo-3H-xanthen-5-yl](hydroxy)mercury") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90221") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2,7-dibromo-4-hydroxymercurifluorescein") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 6.4.1.1 (pyruvate carboxylase) inhibitor) AnnotationAssertion( "An EC 6.4.1.* (carboxylase) inhibitor that interferes with the action of pyruvate carboxylase (EC 6.4.1.1).") AnnotationAssertion( "Wikipedia:Pyruvate_carboxylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.1 (pyruvate carboxylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.1 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 6.4.1.1 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate carboxylase (EC 6.4.1.1) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate carboxylase (EC 6.4.1.1) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate carboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate carboxylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvate:carbon-dioxide ligase (ADP-forming) inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvate:carbon-dioxide ligase (ADP-forming) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyruvic carboxylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyruvic carboxylase inhibitors") AnnotationAssertion( "CHEBI:90318") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 6.4.1.1 (pyruvate carboxylase) inhibitor") SubClassOf( ) # Class: (secretagogue) AnnotationAssertion( "A substance that causes another substance to be secreted.") AnnotationAssertion( "Wikipedia:Secretagogue") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "secretagogues") AnnotationAssertion( "CHEBI:90414") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secretagogue") SubClassOf( ) # Class: (insulin secretagogue) AnnotationAssertion( "A secretagogue that causes the secretion of insulin.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11235637") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12365816") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15989662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21185798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22563104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26229480") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "insulin secretagogues") AnnotationAssertion( "CHEBI:90415") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "insulin secretagogue") SubClassOf( ) # Class: (benzyl ester) AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90628") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzyl ester") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide) AnnotationAssertion( "A benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group.") AnnotationAssertion( "0") AnnotationAssertion( "C27H31Br2ClN4O2") AnnotationAssertion( "InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)") AnnotationAssertion( "DHMTURDWPRKSOA-UHFFFAOYSA-N") AnnotationAssertion( "638.822") AnnotationAssertion( "636.05023") AnnotationAssertion( "C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90678") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (metformin(1+)) AnnotationAssertion( "A guanidinium ion obtained by monoprotonation of metformin.") AnnotationAssertion( "+1") AnnotationAssertion( "C4H12N5") AnnotationAssertion( "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+1") AnnotationAssertion( "XZWYZXLIPXDOLR-UHFFFAOYSA-O") AnnotationAssertion( "130.172") AnnotationAssertion( "130.10872") AnnotationAssertion( "NC(=N)NC(=N)N(C)C.[H+]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "metformin cation") AnnotationAssertion( "CHEBI:90688") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "metformin(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (strychnine(1+)) AnnotationAssertion( "An indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H23N2O2") AnnotationAssertion( "InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1") AnnotationAssertion( "QMGVPVSNSZLJIA-FVWCLLPLSA-O") AnnotationAssertion( "335.420") AnnotationAssertion( "335.17540") AnnotationAssertion( "C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-oxostrychnidin-19-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "strychnine") AnnotationAssertion(Annotation( "ChEBI") "strychnine cation") AnnotationAssertion(Annotation( "ChEBI") "strychninium ion") AnnotationAssertion( "CHEBI:90700") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "strychnine(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (retinoic acid receptor modulator) AnnotationAssertion( "A nuclear receptor modulator that affects the retinoic acid receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "retinoic acid receptor modulators") AnnotationAssertion( "CHEBI:90708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "retinoic acid receptor modulator") SubClassOf( ) # Class: (nuclear receptor modulator) AnnotationAssertion( "Any receptor modulator acting on nuclear receptors") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "nuclear receptor modulators") AnnotationAssertion( "CHEBI:90709") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "nuclear receptor modulator") SubClassOf( ) # Class: (receptor modulator) AnnotationAssertion( "A drug that acts as an antagonist, agonist, reverse agonist, or in some other fashion when interacting with cellular receptors.") AnnotationAssertion( "CHEBI:189678") AnnotationAssertion( "Wikipedia:Receptor_modulator") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "receptor modulators") AnnotationAssertion( "CHEBI:90710") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "receptor modulator") SubClassOf( ) # Class: (secobarbital) AnnotationAssertion( "A member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C12H18N2O3") AnnotationAssertion( "InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)") AnnotationAssertion( "KQPKPCNLIDLUMF-UHFFFAOYSA-N") AnnotationAssertion( "238.28300") AnnotationAssertion( "238.13174") AnnotationAssertion( "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:225330") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:76-73-3") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:76-73-3") AnnotationAssertion( "DrugBank:DB00418") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2428") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:283703") AnnotationAssertion( "HMDB:HMDB0014562") AnnotationAssertion( "KEGG:D00430") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:225330") AnnotationAssertion( "Wikipedia:Secobarbital") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(pentan-2-yl)-5-(prop-2-en-1-yl)-pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "secobarbital") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") "(+-)-secobarbital") AnnotationAssertion(Annotation( "ChemIDplus") "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-allyl-5-(1-methylbutyl)barbituric acid") AnnotationAssertion(Annotation( "IUPAC") "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione") AnnotationAssertion(Annotation( "ChemIDplus") "Seconal") AnnotationAssertion(Annotation( "ChEBI") "quinalbarbitone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "secobarbital") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "secobarbitalum") AnnotationAssertion(Annotation( "ChemIDplus") "secobarbitone") AnnotationAssertion( "CHEBI:9073") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "secobarbital") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antidote to cyanide poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralize the deleterious effects of cyanide.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:90749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to cyanide poisoning") SubClassOf( ) # Class: (antidote to organophosphate poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralise the deleterious effects of organophosphates or acetylcholinesterase inhibitors (nerve agents).") AnnotationAssertion( "CHEBI:90758") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidote to acetylcholinesterase inhibitor poisoning") AnnotationAssertion(Annotation( "ChEBI") "antidote to nerve agents") AnnotationAssertion( "CHEBI:90753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to organophosphate poisoning") SubClassOf( ) # Class: (antidote to opioid poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralise the deleterious effects of opioids.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24510187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24868924") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidote to opioid overdose") AnnotationAssertion( "CHEBI:90755") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to opioid poisoning") SubClassOf( ) # Class: (naloxone(1+)) AnnotationAssertion( "An ammonium ion resulting from the protonation of the nitrogen of naloxone.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H22NO4") AnnotationAssertion( "InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1") AnnotationAssertion( "UZHSEJADLWPNLE-GRGSLBFTSA-O") AnnotationAssertion( "328.383") AnnotationAssertion( "328.15433") AnnotationAssertion( "C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5alpha-epoxymorphinan-17-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(5alpha,17R)-17-allyl-3,14-dihydroxy-6-oxo-4,5-epoxymorphinan-17-ium") AnnotationAssertion( "CHEBI:90756") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "naloxone(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (antidote to benzodiazepine poisoning) AnnotationAssertion( "A role borne by a molecule that acts to counteract or neutralise the deleterious effects of benzodiazepines.") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "antidote to benzodiazepine overdose") AnnotationAssertion( "CHEBI:90757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "antidote to benzodiazepine poisoning") SubClassOf( ) # Class: (C-terminal proteinogenic amino-acid residue(1-)) AnnotationAssertion( "An alpha-amino-acid residue anion obtained by deprotonation of the carboxy group of any C-terminal proteinogenic amino acid.") AnnotationAssertion( "-1") AnnotationAssertion( "C2H2NO2R") AnnotationAssertion( "72.043") AnnotationAssertion( "72.00855") AnnotationAssertion( "N([C@H](C([O-])=O)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "C-terminal proteinogenic amino-acid residue") AnnotationAssertion( "CHEBI:90782") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "C-terminal proteinogenic amino-acid residue(1-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (dipeptide zwitterion) AnnotationAssertion( "Any peptide zwitterion comprising two amino acid residues. Major structure at pH 7.3.") AnnotationAssertion( "0") AnnotationAssertion( "C4H6N2O3R2") AnnotationAssertion( "130.102") AnnotationAssertion( "130.03784") AnnotationAssertion( "[NH3+]C(C(NC(C([O-])=O)*)=O)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "a dipeptide") AnnotationAssertion( "CHEBI:90799") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "dipeptide zwitterion") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cangrelor) AnnotationAssertion( "A nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries.") AnnotationAssertion( "0") AnnotationAssertion( "C17H25Cl2F3N5O12P3S2") AnnotationAssertion( "InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1") AnnotationAssertion( "PAEBIVWUMLRPSK-IDTAVKCVSA-N") AnnotationAssertion( "776.362") AnnotationAssertion( "774.94831") AnnotationAssertion( "C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P(O)(=O)O)(Cl)Cl)(=O)O)(=O)O)NCCSC)SCCC(F)(F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:163706-06-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:163706-06-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5006") AnnotationAssertion( "KEGG:D03359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24057605") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24080586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24192670") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24285121") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24393016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24479981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24630878") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24656538") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24762247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24879371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25089928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25123696") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25703887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25728292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25728646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25785060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26024789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26201463") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26270719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26283269") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26381736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26400827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26444255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26680584") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8303713") AnnotationAssertion( "Wikipedia:Cangrelor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cangrelor") AnnotationAssertion( "CHEBI:90841") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cangrelor") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cangrelor(4-)) AnnotationAssertion( "An organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor.") AnnotationAssertion( "-4") AnnotationAssertion( "C17H21Cl2F3N5O12P3S2") AnnotationAssertion( "InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/p-4/t8-,10-,11-,14-/m1/s1") AnnotationAssertion( "PAEBIVWUMLRPSK-IDTAVKCVSA-J") AnnotationAssertion( "772.330") AnnotationAssertion( "770.91921") AnnotationAssertion( "C1(=NC(=C2C(=N1)N(C=N2)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COP(OP(C(P([O-])(=O)[O-])(Cl)Cl)(=O)[O-])(=O)[O-])NCCSC)SCCC(F)(F)F") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:24729035") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5'-O-[({[dichloro(phosphonato)methyl]phosphinato}oxy)phosphinato]-N-[2-(methylsulfanyl)ethyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]adenosine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cangrelor tetra-anion") AnnotationAssertion(Annotation( "ChEBI") "cangrelor tetraanion") AnnotationAssertion( "CHEBI:90843") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cangrelor(4-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (selexipag) AnnotationAssertion( "A member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid).") AnnotationAssertion( "0") AnnotationAssertion( "C26H32N4O4S") AnnotationAssertion( "InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)") AnnotationAssertion( "QXWZQTURMXZVHJ-UHFFFAOYSA-N") AnnotationAssertion( "496.624") AnnotationAssertion( "496.21443") AnnotationAssertion( "C1(=C(N=CC(=N1)N(CCCCOCC(NS(C)(=O)=O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:475086-01-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:475086-01-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5077") AnnotationAssertion( "KEGG:D09994") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24392948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25277144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25552906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25850750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25851691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26152132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26291199") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26567613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26699168") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11140227") AnnotationAssertion( "Wikipedia:Selexipag") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}-N-(methanesulfonyl)acetamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ACT 293987") AnnotationAssertion(Annotation( "ChemIDplus") "ACT-293987") AnnotationAssertion(Annotation( "ChemIDplus") "NS 304") AnnotationAssertion(Annotation( "ChemIDplus") "NS-304") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Uptravi") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "selexipag") AnnotationAssertion( "CHEBI:90844") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "selexipag") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (prostacyclin receptor agonist) AnnotationAssertion( "An agonist that binds to and activates prostacyclin receptors") AnnotationAssertion( "Wikipedia:Prostacyclin_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "IP receptor agonist") AnnotationAssertion(Annotation( "ChEBI") "IP receptor agonists") AnnotationAssertion(Annotation( "ChEBI") "IP1 agonist") AnnotationAssertion(Annotation( "ChEBI") "IP1 agonists") AnnotationAssertion(Annotation( "ChEBI") "prostacyclin receptor I2 agonist") AnnotationAssertion(Annotation( "ChEBI") "prostacyclin receptor I2 agonists") AnnotationAssertion(Annotation( "ChEBI") "prostacyclin receptor agonists") AnnotationAssertion( "CHEBI:90845") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "prostacyclin receptor agonist") SubClassOf( ) # Class: (inverse agonist) AnnotationAssertion( "A substance that binds to the same receptor binding-site as an agonist for that receptor, but which exerts the opposite pharmacological effect.") AnnotationAssertion( "Wikipedia:Inverse_agonist") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "inverse agonists") AnnotationAssertion( "CHEBI:90847") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "inverse agonist") SubClassOf( ) # Class: (ACT-333679) AnnotationAssertion( "A member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C25H29N3O3") AnnotationAssertion( "InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)") AnnotationAssertion( "OJQMKCBWYCWFPU-UHFFFAOYSA-N") AnnotationAssertion( "419.517") AnnotationAssertion( "419.22089") AnnotationAssertion( "C1(=C(N=CC(=N1)N(CCCCOCC(O)=O)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:475085-57-5") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23872196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24392948") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25277144") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25552906") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25850750") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25851691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26152132") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26291199") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11140228") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ACT 333679") AnnotationAssertion(Annotation( "ChEBI") "ACT333679") AnnotationAssertion(Annotation( "ChemIDplus") "MRE 269") AnnotationAssertion(Annotation( "ChemIDplus") "MRE-269") AnnotationAssertion(Annotation( "ChEBI") "MRE269") AnnotationAssertion( "CHEBI:90848") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ACT-333679") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cobimetinib) AnnotationAssertion( "A member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma.") AnnotationAssertion( "0") AnnotationAssertion( "C21H21F3IN3O2") AnnotationAssertion( "InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1") AnnotationAssertion( "BSMCAPRUBJMWDF-KRWDZBQOSA-N") AnnotationAssertion( "531.311") AnnotationAssertion( "531.06306") AnnotationAssertion( "C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:934660-93-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:934660-93-2") AnnotationAssertion( "DrugBank:DB05239") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5046") AnnotationAssertion( "KEGG:D10405") AnnotationAssertion( "PDBeChem:EUI") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24589925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25037139") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25142409") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25243894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25265494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25444546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25813936") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26365290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26384788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26451002") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26452567") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12883594") AnnotationAssertion( "Wikipedia:Cobimetinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GDC 0973") AnnotationAssertion(Annotation( "ChemIDplus") "GDC-0973") AnnotationAssertion(Annotation( "DrugBank") "GDC0973") AnnotationAssertion(Annotation( "ChemIDplus") "RG 7420") AnnotationAssertion(Annotation( "DrugBank") "RG7420") AnnotationAssertion(Annotation( "ChemIDplus") "XL518") AnnotationAssertion(Annotation( "ChemIDplus") "Xl 518") AnnotationAssertion(Annotation( "ChemIDplus") "Xl-518") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cobimetinib") AnnotationAssertion( "CHEBI:90851") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobimetinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (N-sulfonylcarboxamide) AnnotationAssertion( "A mixed diacylamine resulting from the formal condensation of the nitrogen of a carboxamide with a sulphonic acid.") AnnotationAssertion( "0") AnnotationAssertion( "CNO3SR3") AnnotationAssertion( "106.082") AnnotationAssertion( "105.95989") AnnotationAssertion( "C(=O)(N(S(*)(=O)=O)*)*") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "N-acylsulfonamide") AnnotationAssertion(Annotation( "ChEBI") "N-acylsulfonamides") AnnotationAssertion(Annotation( "ChEBI") "N-carboacylsulfonamide") AnnotationAssertion(Annotation( "ChEBI") "N-carboacylsulfonamides") AnnotationAssertion(Annotation( "ChEBI") "N-sulfonylcarboxamides") AnnotationAssertion( "CHEBI:90852") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "N-sulfonylcarboxamide") SubClassOf( ) # Class: (cobimetinib(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino group of cobimetinib.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H22F3IN3O2") AnnotationAssertion( "InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/p+1/t17-/m0/s1") AnnotationAssertion( "BSMCAPRUBJMWDF-KRWDZBQOSA-O") AnnotationAssertion( "532.319") AnnotationAssertion( "532.07033") AnnotationAssertion( "C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3[NH2+]CCCC3)=O)NC4=CC=C(C=C4F)I)F)F") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cobimetinib cation") AnnotationAssertion( "CHEBI:90854") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cobimetinib(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (flibanserin) AnnotationAssertion( "An N-alkylpiperazine that is 1-[2-(1,3-dihydro-2-oxobenzimidazol-1-yl)ethyl]piperazine in which the remaining amino proton is replaced by a 3-(trifluoromethyl)phenyl group. A multifunctional serotonin agonist and antagonist which is used for the treatment of pre-menopausal women with hypoactive sexual desire disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C20H21F3N4O") AnnotationAssertion( "InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)") AnnotationAssertion( "PPRRDFIXUUSXRA-UHFFFAOYSA-N") AnnotationAssertion( "390.403") AnnotationAssertion( "390.16675") AnnotationAssertion( "C1=C(C=C(C=C1)C(F)(F)F)N2CCN(CC2)CCN3C4=C(NC3=O)C=CC=C4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:167933-07-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:167933-07-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5022") AnnotationAssertion( "KEGG:D02577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24281236") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24531007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25187905") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25659981") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26124287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26165387") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26375434") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26382159") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26395164") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26412054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26455357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26496594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26519340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26529137") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26535020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26635207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26692273") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8942243") AnnotationAssertion( "Wikipedia:Flibanserin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1,3-dihydro-2H-benzimidazol-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-Dihydro-1-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-2H-benzimidazol-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2-(4-alpha,alpha,alpha-Trifluoro-m-tolyl)-1-(piperazinyl)ethyl)-2-benzimidazolinone") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Addyi") AnnotationAssertion(Annotation( "ChemIDplus") "BIMT 17 BS") AnnotationAssertion(Annotation( "ChemIDplus") "Bimt 17") AnnotationAssertion(Annotation( "ChemIDplus") "Bimt-17") AnnotationAssertion(Annotation( "ChemIDplus") "Female Viagra (Street Name)") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "flibanserin") AnnotationAssertion( "CHEBI:90865") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "flibanserin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (EC 2.4.2.4 (thymidine phosphorylase) inhibitor) AnnotationAssertion( "An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of thymidine phosphorylase (EC 2.4.2.4).") AnnotationAssertion( "Wikipedia:Thymidine_phosphorylase") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.4 (thymidine phosphorylase) inhibitors") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.4 inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EC 2.4.2.4 inhibitors") AnnotationAssertion(Annotation( "ChEBI") "deoxythymidine phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "deoxythymidine phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine deoxynucleoside phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine deoxynucleoside phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "pyrimidine phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidine phosphorylase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidine phosphorylase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidine-orthophosphate deoxyribosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidine-orthophosphate deoxyribosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidine:phosphate deoxy-D-ribosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidine:phosphate deoxy-D-ribosyltransferase inhibitors") AnnotationAssertion(Annotation( "ChEBI") "thymidine:phosphate deoxy-alpha-D-ribosyltransferase inhibitor") AnnotationAssertion(Annotation( "ChEBI") "thymidine:phosphate deoxy-alpha-D-ribosyltransferase inhibitors") AnnotationAssertion( "CHEBI:90878") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "EC 2.4.2.4 (thymidine phosphorylase) inhibitor") SubClassOf( ) # Class: (tipiracil) AnnotationAssertion( "A member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C9H11ClN4O2") AnnotationAssertion( "InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)") AnnotationAssertion( "QQHMKNYGKVVGCZ-UHFFFAOYSA-N") AnnotationAssertion( "242.663") AnnotationAssertion( "242.05705") AnnotationAssertion( "C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:183204-74-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4893") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24562648") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25230742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25750295") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25812794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25900515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25901475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25970050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26084259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26163340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26197742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26254349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26370544") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26428513") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26509228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26535019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26609205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26616466") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26677869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26722024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26723516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26730280") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9272220") AnnotationAssertion( "Wikipedia:Tipiracil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tipiracil") AnnotationAssertion( "CHEBI:90879") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tipiracil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tipiracil(1+)) AnnotationAssertion( "A carboxamidinium ion obtained by protonation of the amidine function of tipiracil.") AnnotationAssertion( "+1") AnnotationAssertion( "C9H12ClN4O2") AnnotationAssertion( "InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/p+1") AnnotationAssertion( "QQHMKNYGKVVGCZ-UHFFFAOYSA-O") AnnotationAssertion( "243.670") AnnotationAssertion( "243.06433") AnnotationAssertion( "C1(=C(C(NC(N1)=O)=O)Cl)CN2C(CCC2)=[NH2+]") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[(5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]pyrrolidin-2-iminium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tipiracil cation") AnnotationAssertion( "CHEBI:90880") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tipiracil(1+)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (irinotecan(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the tertiary amino group of irinotecan.") AnnotationAssertion( "+1") AnnotationAssertion( "C33H39N4O6") AnnotationAssertion( "InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/p+1/t33-/m0/s1") AnnotationAssertion( "UWKQSNNFCGGAFS-XIFFEERXSA-O") AnnotationAssertion( "587.687") AnnotationAssertion( "587.28641") AnnotationAssertion( "C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)[NH+]7CCCCC7") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[1-({[(4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl]oxy}carbonyl)piperidin-4-yl]piperidin-1-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "irinotecan cation") AnnotationAssertion( "CHEBI:90895") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "irinotecan(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rolapitant) AnnotationAssertion( "An azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy.") AnnotationAssertion( "0") AnnotationAssertion( "C25H26F6N2O2") AnnotationAssertion( "InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1") AnnotationAssertion( "FIVSJYGQAIEMOC-ZGNKEGEESA-N") AnnotationAssertion( "500.477") AnnotationAssertion( "500.18985") AnnotationAssertion( "C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:552292-08-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:552292-08-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5027") AnnotationAssertion( "KEGG:D10742") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22497992") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24874107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25755107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25856052") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25940030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26272768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26272769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26366937") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26442475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26467681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26694923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26699406") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:15570068") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "SCH 619734") AnnotationAssertion(Annotation( "ChemIDplus") "SCH-619734") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "rolapitant") AnnotationAssertion( "CHEBI:90908") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rolapitant") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (rolapitant(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the secondary amino group of rolapitant.") AnnotationAssertion( "+1") AnnotationAssertion( "C25H27F6N2O2") AnnotationAssertion( "InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/p+1/t16-,22-,23-/m1/s1") AnnotationAssertion( "FIVSJYGQAIEMOC-ZGNKEGEESA-O") AnnotationAssertion( "501.485") AnnotationAssertion( "501.19712") AnnotationAssertion( "C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2([NH2+]C[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "rolapitant cation") AnnotationAssertion( "CHEBI:90913") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "rolapitant(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (uridine triacetate) AnnotationAssertion( "An acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity.") AnnotationAssertion( "0") AnnotationAssertion( "C15H18N2O9") AnnotationAssertion( "InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1") AnnotationAssertion( "AUFUWRKPQLGTGF-FMKGYKFTSA-N") AnnotationAssertion( "370.312") AnnotationAssertion( "370.10123") AnnotationAssertion( "[C@@H]1(N2C(NC(=O)C=C2)=O)O[C@H](COC(=O)C)[C@H]([C@H]1OC(=O)C)OC(=O)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:4105-38-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:4105-38-8") AnnotationAssertion( "KEGG:D09985") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14642447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16187114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16330000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17011205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21930638") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23648515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26535019") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:97869") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2',3',5'-tri-O-acetyluridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2',3',5'-Triacetyluridine") AnnotationAssertion(Annotation( "ChemIDplus") "PN 401") AnnotationAssertion(Annotation( "ChemIDplus") "PN401") AnnotationAssertion(Annotation( "ChemIDplus") "RG 2133") AnnotationAssertion(Annotation( "ChemIDplus") "Tri-O-acetyluridine") AnnotationAssertion(Annotation( "ChemIDplus") "Triacetyluridine") AnnotationAssertion(Annotation( "ChemIDplus") "Uridine 2',3',5'-triacetate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Xuriden") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "uridine triacetate") AnnotationAssertion( "CHEBI:90914") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "uridine triacetate") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenofovir alafenamide) AnnotationAssertion( "An L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection.") AnnotationAssertion( "0") AnnotationAssertion( "C21H29N6O5P") AnnotationAssertion( "InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1") AnnotationAssertion( "LDEKQSIMHVQZJK-CAQYMETFSA-N") AnnotationAssertion( "476.467") AnnotationAssertion( "476.19371") AnnotationAssertion( "N1=CN=C2C(=C1N)N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:379270-37-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:379270-37-8") AnnotationAssertion( "DrugBank:DB09299") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4944") AnnotationAssertion( "KEGG:D10428") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8948831") AnnotationAssertion( "Wikipedia:Tenofovir_alafenamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propan-2-yl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]-L-alaninate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "GS 7340") AnnotationAssertion(Annotation( "ChemIDplus") "GS-7340") AnnotationAssertion(Annotation( "ChemIDplus") "TAF") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tenofovir alafenamide") AnnotationAssertion( "CHEBI:90926") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenofovir alafenamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tenofovir alafenamide(1+)) AnnotationAssertion( "An organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H30N6O5P") AnnotationAssertion( "InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/p+1/t15-,16+,33+/m1/s1") AnnotationAssertion( "LDEKQSIMHVQZJK-CAQYMETFSA-O") AnnotationAssertion( "477.475") AnnotationAssertion( "477.20098") AnnotationAssertion( "N1=CN=C2C(=C1[NH3+])N=CN2C[C@H](OC[P@](N[C@H](C(OC(C)C)=O)C)(=O)OC3=CC=CC=C3)C") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "tenofovir alafenamide cation") AnnotationAssertion( "CHEBI:90927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tenofovir alafenamide(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lesinurad) AnnotationAssertion( "A member of the class of triazoles that is [(3-bromo-1,2,4-triazol-5-yl)sulfanyl]acetic acid substituted at position 1 of the triazole ring by a 4-cyclopropylnaphthalen-1-yl group. Used for treatment of gout.") AnnotationAssertion( "0") AnnotationAssertion( "C17H14BrN3O2S") AnnotationAssertion( "InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)") AnnotationAssertion( "FGQFOYHRJSUHMR-UHFFFAOYSA-N") AnnotationAssertion( "404.282") AnnotationAssertion( "402.99901") AnnotationAssertion( "C=1C=C(C2=C(C1N3C(=NN=C3Br)SCC(O)=O)C=CC=C2)C4CC4") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:878672-00-5") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:878672-00-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5075") AnnotationAssertion( "KEGG:D09921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24509406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24703353") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25603039") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26073200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26165106") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26170627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26742777") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12932464") AnnotationAssertion( "Wikipedia:Lesinurad") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "RDEA 594") AnnotationAssertion(Annotation( "ChemIDplus") "RDEA594") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Zurampic") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lesinurad") AnnotationAssertion( "CHEBI:90929") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lesinurad") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aripiprazole lauroxil) AnnotationAssertion( "A dodecanoate ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methanol. A prodrug for aripiprazole, it is used for treatment of schizophrenia.") AnnotationAssertion( "0") AnnotationAssertion( "C36H51Cl2N3O4") AnnotationAssertion( "InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3") AnnotationAssertion( "DDINXHAORAAYAD-UHFFFAOYSA-N") AnnotationAssertion( "660.715") AnnotationAssertion( "659.32566") AnnotationAssertion( "C=1(C=C2C(=CC1)CCC(N2COC(CCCCCCCCCCC)=O)=O)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1259305-29-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1259305-29-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5052") AnnotationAssertion( "KEGG:D10364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25266547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25756003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26114240") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26517202") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26573020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26609204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26681901") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22857747") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-2-oxo-3,4-dihydroquinolin-1(2H)-yl]methyl dodecanoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "ALKS 9070") AnnotationAssertion(Annotation( "ChemIDplus") "ALKS 9072") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Aristada") AnnotationAssertion(Annotation( "ChemIDplus") "Dodecanoic acid, (7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-3,4-dihydro-2-oxo-1(2H)-quinolinyl)methyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "RDC 3317") AnnotationAssertion(Annotation( "ChemIDplus") "RDC-3317") AnnotationAssertion( "CHEBI:90930") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aripiprazole lauroxil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cariprazine) AnnotationAssertion( "An N-alkylpiperazine that is N,N-dimethyl-N'-{trans-4-[2-(piperazin-1-yl)ethyl]cyclohexyl}urea substituted at position 4 on the piperazine ring by a 2,3-dichlorophenyl group. Used (as the hydrochloride salt) for treatment of schizophrenia and bipolar disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C21H32Cl2N4O") AnnotationAssertion( "InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-") AnnotationAssertion( "KPWSJANDNDDRMB-QAQDUYKDSA-N") AnnotationAssertion( "427.412") AnnotationAssertion( "426.19532") AnnotationAssertion( "C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:839712-12-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:839712-12-8") AnnotationAssertion( "DrugBank:DB06016") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5037") AnnotationAssertion( "KEGG:D09997") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22537450") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23138433") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23966785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24048386") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24229617") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24412468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24975932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25056368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25083572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25532076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25562205") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25692006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26044980") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26075487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26160196") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26419293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26472602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26510944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26541814") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26586950") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26655189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26655732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26717533") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26723167") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18784658") AnnotationAssertion( "Wikipedia:Cariprazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N'-(trans-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl)-N,N-dimethylurea") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "RGH 188") AnnotationAssertion(Annotation( "ChemIDplus") "RGH-188") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "cariprazine") AnnotationAssertion( "CHEBI:90933") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cariprazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (cariprazine(1+)) AnnotationAssertion( "An organic cation obtained by protonation of cariprazine.") AnnotationAssertion( "+1") AnnotationAssertion( "C21H33Cl2N4O") AnnotationAssertion( "InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/p+1/t16-,17-") AnnotationAssertion( "KPWSJANDNDDRMB-QAQDUYKDSA-O") AnnotationAssertion( "428.420") AnnotationAssertion( "427.20259") AnnotationAssertion( "C1[C@H](CC[C@@H](C1)CCN2CCN(CC2)C=3C(=C(C=CC3)Cl)Cl)NC(N(C)C)=O.[H+]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "cariprazine cation") AnnotationAssertion( "CHEBI:90934") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "cariprazine(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alectinib) AnnotationAssertion( "An organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C30H34N4O2") AnnotationAssertion( "InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3") AnnotationAssertion( "KDGFLJKFZUIJMX-UHFFFAOYSA-N") AnnotationAssertion( "482.618") AnnotationAssertion( "482.26818") AnnotationAssertion( "C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1256580-46-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1256580-46-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4937") AnnotationAssertion( "KEGG:D10542") AnnotationAssertion( "LINCS:LSM-1202") AnnotationAssertion( "PDBeChem:EMH") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24736079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24887559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25205428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25228534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25349307") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25398579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25428710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25502629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25526238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25556163") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25678258") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25736571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25876560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26464158") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26487585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26579422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26682573") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26739884") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26751586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26752591") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26753004") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:22302431") AnnotationAssertion( "Wikipedia:Alectinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "AF 802") AnnotationAssertion(Annotation( "ChemIDplus") "AF-802") AnnotationAssertion(Annotation( "ChemIDplus") "CH 5424802") AnnotationAssertion(Annotation( "ChemIDplus") "CH5424802") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "alectinib") AnnotationAssertion( "CHEBI:90936") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alectinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (alectinib(1+)) AnnotationAssertion( "An organic cation obtained by protonation of alectinib.") AnnotationAssertion( "+1") AnnotationAssertion( "C30H35N4O2") AnnotationAssertion( "InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3/p+1") AnnotationAssertion( "KDGFLJKFZUIJMX-UHFFFAOYSA-O") AnnotationAssertion( "483.626") AnnotationAssertion( "483.27545") AnnotationAssertion( "[H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "alectinib cation") AnnotationAssertion( "CHEBI:90937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alectinib(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ixazomib) AnnotationAssertion( "A glycine derivative that is the amide obtained by formal condensation of the carboxy group of N-(2,5-dichlorobenzoyl)glycine with the amino group of [(1R)-1-amino-3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma.") AnnotationAssertion( "0") AnnotationAssertion( "C14H19BCl2N2O4") AnnotationAssertion( "InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1") AnnotationAssertion( "MXAYKZJJDUDWDS-LBPRGKRZSA-N") AnnotationAssertion( "361.029") AnnotationAssertion( "360.08149") AnnotationAssertion( "C(NCC(=O)N[C@@H](CC(C)C)B(O)O)(C1=CC(=CC=C1Cl)Cl)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1072833-77-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1072833-77-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5067") AnnotationAssertion( "KEGG:D10130") AnnotationAssertion( "LINCS:LSM-4944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23514361") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24239172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24292417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24467634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24904120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24920586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25124778") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25302026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25325301") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25377318") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25456369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25777468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25832873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25919767") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26141494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26275080") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26337806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26588946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26634271") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26667773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26709701") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:18302358") AnnotationAssertion( "Wikipedia:Ixazomib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-[(1R)-1-borono-3-methylbutyl]-N(2)-(2,5-dichlorobenzoyl)glycinamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "MLN 2238") AnnotationAssertion(Annotation( "ChemIDplus") "MLN-2238") AnnotationAssertion(Annotation( "ChemIDplus") "MLN2238") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ixazomib") AnnotationAssertion( "CHEBI:90942") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ixazomib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (osimertinib) AnnotationAssertion( "A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer.") AnnotationAssertion( "0") AnnotationAssertion( "C28H33N7O2") AnnotationAssertion( "InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)") AnnotationAssertion( "DUYJMQONPNNFPI-UHFFFAOYSA-N") AnnotationAssertion( "499.608") AnnotationAssertion( "499.26957") AnnotationAssertion( "CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1421373-65-0") AnnotationAssertion( "DrugBank:DB09330") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5062") AnnotationAssertion( "HMDB:HMDB0248778") AnnotationAssertion( "LINCS:LSM-6344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26450446") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26515464") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26620497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26720284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26720671") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26729184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29151359") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29782558") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29852038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29999920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30034220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30126856") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30151614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30153097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30189719") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30194172") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30224350") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30358214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30916819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31446643") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32569688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33163272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33896242") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34303194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34734065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35015529") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35793806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36031292") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36093451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36104273") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36201715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36210715") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36237272") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36258694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36328480") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36373445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36420659") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36480925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36527745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36543437") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36544540") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36575215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36578073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36597021") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36638566") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37516900") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:23334373") AnnotationAssertion( "Wikipedia:Osimertinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)acrylamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "AZD 9291") AnnotationAssertion(Annotation( "DrugCentral") "AZD-9291") AnnotationAssertion(Annotation( "DrugCentral") "AZD9291") AnnotationAssertion(Annotation( "DrugBank") "N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide") AnnotationAssertion(Annotation( "DrugCentral") "mereletinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "osimertinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "osimertinibum") AnnotationAssertion( "CHEBI:90943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "osimertinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (osimertinib(1+)) AnnotationAssertion( "An organic cation obtained by protonation of osimertinib.") AnnotationAssertion( "+1") AnnotationAssertion( "C28H34N7O2") AnnotationAssertion( "InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/p+1") AnnotationAssertion( "DUYJMQONPNNFPI-UHFFFAOYSA-O") AnnotationAssertion( "500.616") AnnotationAssertion( "500.27685") AnnotationAssertion( "CN1C=2C(C(C3=NC(NC4=C(OC)C=C(C(=C4)NC(C=C)=O)N(CCN(C)C)C)=NC=C3)=C1)=CC=CC2.[H+]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "osimertinib cation") AnnotationAssertion( "CHEBI:90949") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "osimertinib(1+)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (lumacaftor) AnnotationAssertion( "An aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis.") AnnotationAssertion( "0") AnnotationAssertion( "C24H18F2N2O5") AnnotationAssertion( "InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)") AnnotationAssertion( "UFSKUSARDNFIRC-UHFFFAOYSA-N") AnnotationAssertion( "452.408") AnnotationAssertion( "452.11838") AnnotationAssertion( "C1(C(NC2=CC=C(C(=N2)C3=CC(=CC=C3)C(O)=O)C)=O)(C4=CC5=C(C=C4)OC(O5)(F)F)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:936727-05-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:936727-05-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:5010") AnnotationAssertion( "KEGG:D10134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24771136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24973281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25981758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26071414") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26416827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26417173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26492939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26506855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26510034") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26510035") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26567541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26581802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26718821") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12892616") AnnotationAssertion( "Wikipedia:Lumacaftor") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "VRT 826809") AnnotationAssertion(Annotation( "ChemIDplus") "VRT-826809") AnnotationAssertion(Annotation( "ChemIDplus") "VX 809") AnnotationAssertion(Annotation( "ChemIDplus") "VX-809") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "lumacaftor") AnnotationAssertion( "CHEBI:90951") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lumacaftor") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sugammadex) AnnotationAssertion( "An octasaccharide derivative that is gamma-cyclodextrin in which all eight primary hydroxy groups are replaced by 2-(carboxyethyl)sulfanyl groups. Used (as the octasodium salt) for reversal of neuromuscular blockade induced by rocuronium and vecuronium in adults undergoing surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C72H112O48S8") AnnotationAssertion( "InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1") AnnotationAssertion( "WHRODDIHRRDWEW-VTHZAVIASA-N") AnnotationAssertion( "2002.162") AnnotationAssertion( "2000.40887") AnnotationAssertion( "O1[C@H](CSCCC(=O)O)[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(O)=O)CSCCC(=O)O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:343306-71-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26271275") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26322661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26351827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26394365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26398716") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26401735") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26409923") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26418697") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26437545") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26437551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26437552") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26449072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26456087") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26472231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26485626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26505986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26508869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26533808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26534102") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26558858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26558863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26558864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26564297") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26597732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26634077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26646837") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26673602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26684534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26685122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26747019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26748952") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26750413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26750414") AnnotationAssertion( "Wikipedia:Sugammadex") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sugammadex") AnnotationAssertion( "CHEBI:90953") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sugammadex") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sugammadex(8-)) AnnotationAssertion( "A carbohydrate acid derivative anion obtained by global deprotonation of the carboxy groups of sugammadex.") AnnotationAssertion( "-8") AnnotationAssertion( "C72H104O48S8") AnnotationAssertion( "InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1") AnnotationAssertion( "WHRODDIHRRDWEW-VTHZAVIASA-F") AnnotationAssertion( "1994.099") AnnotationAssertion( "1992.35066") AnnotationAssertion( "O1[C@H](CSCCC(=O)[O-])[C@@H]2[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O2)CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC(=O)[O-])CSCCC([O-])=O)CSCCC(=O)[O-]") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "sugammadex octa-anion") AnnotationAssertion(Annotation( "ChEBI") "sugammadex octaanion") AnnotationAssertion( "CHEBI:90957") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sugammadex(8-)") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tiotropium) AnnotationAssertion( "A quaternary ammonium ion obtained by methylation of the tertiary amino group of (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane. Used (in the form of the bromide hydrate) for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease.") AnnotationAssertion( "+1") AnnotationAssertion( "C19H22NO4S2") AnnotationAssertion( "InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+") AnnotationAssertion( "LERNTVKEWCAPOY-DZZGSBJMSA-N") AnnotationAssertion( "392.515") AnnotationAssertion( "392.09848") AnnotationAssertion( "O([C@H]1C[C@]2([C@@H]3O[C@@H]3[C@](C1)([H])[N+]2(C)C)[H])C(C(C4=CC=CS4)(C=5SC=CC5)O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:186691-13-4") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16357953") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19281093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20508873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20856827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26604737") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9806715") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane") AnnotationAssertion(Annotation( "ChemIDplus") "7-((hydroxybis(2-thienyl)acetyl)oxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo(3.3.1.0(2,4))nonane") AnnotationAssertion(Annotation( "ChemIDplus") "BA 679 BR") AnnotationAssertion(Annotation( "ChemIDplus") "BA-679 BR") AnnotationAssertion( "CHEBI:90960") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiotropium") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (aromatic carboxylate) AnnotationAssertion( "A carboxylic acic anion obtained by deprotonation of the carboxy group of any aromatic carboxylic acid. Major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "CO2R") AnnotationAssertion( "44.010") AnnotationAssertion( "43.98983") AnnotationAssertion( "*C([O-])=O") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "an aromatic carboxylate") AnnotationAssertion( "CHEBI:91007") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "aromatic carboxylate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (GABAA receptor agonist) AnnotationAssertion( "A GABA receptor agonist specific for GABAA receptors, ligand-gated ion channels (also known as ionotropic receptors).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "GABAA receptor agonists") AnnotationAssertion( "CHEBI:91016") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "GABAA receptor agonist") SubClassOf( ) # Class: (erythropoietin inhibitor) AnnotationAssertion( "Any inhibitor of erythropoietin, a glycoprotein hormone that controls erythropoiesis (red blood cell production).") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "EPO inhibitor") AnnotationAssertion(Annotation( "ChEBI") "EPO inhibitors") AnnotationAssertion(Annotation( "ChEBI") "erythropoietin inhibitors") AnnotationAssertion( "CHEBI:91025") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "erythropoietin inhibitor") SubClassOf( ) # Class: (purinergic receptor P2 antagonist) AnnotationAssertion( "An antagonist at purinergic P2 receptors") AnnotationAssertion( "Wikipedia:Purinergic_receptor") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "P2 antagonist") AnnotationAssertion(Annotation( "ChEBI") "P2 antagonists") AnnotationAssertion(Annotation( "ChEBI") "non-selective P2 purinergic antagonist") AnnotationAssertion(Annotation( "ChEBI") "non-selective P2 purinergic antagonists") AnnotationAssertion(Annotation( "ChEBI") "purinergic receptor P2 antagonists") AnnotationAssertion( "CHEBI:91079") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "purinergic receptor P2 antagonist") SubClassOf( ) # Class: (charcoal) AnnotationAssertion( "A mixture that is the black porous residue, consisting of carbon and any remaining ash, obtained by pyrolysis of animal or vegetable matter in a limited supply of air.") AnnotationAssertion( "Wikipedia:Charcoal") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:91090") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "charcoal") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (elastin-laminin receptor agonist) AnnotationAssertion( "An agonist that selectively binds to and activates elastin-laminin receptors.") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9856283") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ELR agonist") AnnotationAssertion(Annotation( "ChEBI") "ELR agonists") AnnotationAssertion(Annotation( "ChEBI") "elastin-laminin receptor agonists") AnnotationAssertion( "CHEBI:91139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "elastin-laminin receptor agonist") SubClassOf( ) # Class: (sermorelin) AnnotationAssertion( "A 29 amino acid polypeptide that is used to treat growth problems (usually in children) due to growth hormone deficiency. It is the biologically active fragment of human growth hormone-releasing factor (GHRH).") AnnotationAssertion( "0") AnnotationAssertion( "C149H246N44O42S") AnnotationAssertion( "InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-/m0/s1") AnnotationAssertion( "WGWPRVFKDLAUQJ-MITYVQBRSA-N") AnnotationAssertion( "3357.930") AnnotationAssertion( "3355.81870") AnnotationAssertion( "CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O") AnnotationAssertion( "CHEBI:80299") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86168-78-7") AnnotationAssertion( "Chemspider:17289071") AnnotationAssertion( "DrugBank:DB00010") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2433") AnnotationAssertion( "KEGG:C16085") AnnotationAssertion( "KEGG:D08509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14499707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18031173") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18046908") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2143200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26382721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26456392") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26879649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28830317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32257855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32971474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7553739") AnnotationAssertion( "Wikipedia:Sermorelin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "L-tyrosyl-L-alanyl-L-alpha-aspartyl-L-alanyl-L-isoleucyl-L-phenylalanyl-L-threonyl-L-asparaginyl-L-seryl-L-tyrosyl-L-arginyl-L-lysyl-L-valyl-L-leucylglycyl-L-glutaminyl-L-leucyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-leucyl-L-glutaminyl-L-alpha-aspartyl-L-isoleucyl-L-methionyl-L-seryl-L-argininamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "GHRH(1-29)") AnnotationAssertion(Annotation( "ChEBI") "GHRH(1-29)-NH2") AnnotationAssertion(Annotation( "ChEBI") "H-Tyr-Ala-Asp-Ala-Ile-Phe-Thr-Asn-Ser-Tyr-Arg-Lys-Val-Leu-Gly-Gln-Leu-Ser-Ala-Arg-Lys-Leu-Leu-Gln-Asp-Ile-Met-Ser-Arg-NH2") AnnotationAssertion(Annotation( "ChEBI") "L-Tyr-L-Ala-L-Asp-L-Ala-L-Ile-L-Phe-L-Thr-L-Asn-L-Ser-L-Tyr-L-Arg-L-Lys-L-Val-L-Leu-Gly-L-Gln-L-Leu-L-Ser-L-Ala-L-Arg-L-Lys-L-Leu-L-Leu-L-Gln-L-Asp-L-Ile-L-Met-L-Ser-L-Arg") AnnotationAssertion(Annotation( "ChEBI") "YADAIFTNSYRKVLGQLSARKLLQDIMSR") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "growth hormone-releasing factor (1-29)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "growth hormone-releasing hormone (1-29)") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sermorelin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sermorelina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sermoreline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sermorelinum") AnnotationAssertion( "CHEBI:9118") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sermorelin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sertindole) AnnotationAssertion( "A phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C24H26ClFN4O") AnnotationAssertion( "InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)") AnnotationAssertion( "GZKLJWGUPQBVJQ-UHFFFAOYSA-N") AnnotationAssertion( "440.94100") AnnotationAssertion( "440.17792") AnnotationAssertion( "Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:5364890") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106516-24-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106516-24-9") AnnotationAssertion( "DrugBank:DB06144") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2435") AnnotationAssertion( "HMDB:HMDB0015618") AnnotationAssertion( "KEGG:C07567") AnnotationAssertion( "KEGG:D00561") AnnotationAssertion( "LINCS:LSM-5765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15461313") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15989577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16317317") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16529528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18484920") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21080854") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23432404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9694935") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5364890") AnnotationAssertion( "Wikipedia:Sertindole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(2-{4-[5-chloro-1-(4-fluorophenyl)-1H-indol-3-yl]piperidin-1-yl}ethyl)imidazolidin-2-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sertindole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "SerLect") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Serdolect") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Serlect") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sertindol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sertindole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sertindole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sertindolum") AnnotationAssertion( "CHEBI:9122") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sertindole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sertraline) AnnotationAssertion( "A member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder.") AnnotationAssertion( "0") AnnotationAssertion( "C17H17Cl2N") AnnotationAssertion( "InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1") AnnotationAssertion( "VGKDLMBJGBXTGI-SJCJKPOMSA-N") AnnotationAssertion( "306.23000") AnnotationAssertion( "305.07380") AnnotationAssertion( "[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:5753709") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79617-96-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:79617-96-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:79617-96-2") AnnotationAssertion( "DrugBank:DB01104") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2436") AnnotationAssertion( "HMDB:HMDB0005010") AnnotationAssertion( "KEGG:C07246") AnnotationAssertion( "KEGG:D02360") AnnotationAssertion( "LINCS:LSM-3843") AnnotationAssertion( "PDBeChem:SRE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19502000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21823671") AnnotationAssertion( "Patent:US4536518") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5753709") AnnotationAssertion( "Wikipedia:Sertraline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sertraline") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+)-sertraline") AnnotationAssertion(Annotation( "ChemIDplus") "(1S,4S)-sertraline") AnnotationAssertion(Annotation( "ChemIDplus") "(1S-cis)-1,2,3,4-tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "CP 51974") AnnotationAssertion(Annotation( "ChEBI") "cis-(+)-sertraline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sertralina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sertraline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sertralinum") AnnotationAssertion( "CHEBI:9123") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sertraline") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phosphonoformate(2-)) AnnotationAssertion( "A organophosphonate oxoanion obtained by deprotonation of the carboxy and one of the ohopsphonate OH groups of phosphonoformic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).") AnnotationAssertion( "-2") AnnotationAssertion( "CHO5P") AnnotationAssertion( "InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-2") AnnotationAssertion( "ZJAOAACCNHFJAH-UHFFFAOYSA-L") AnnotationAssertion( "123.989") AnnotationAssertion( "123.95726") AnnotationAssertion( "C(=O)(P(O)(=O)[O-])[O-]") AnnotationAssertion( "MetaCyc:CPD-11735") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6476534") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "hydroxy(oxido)oxo-lambda(5)-phosphanecarboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "phosphonoformate") AnnotationAssertion( "CHEBI:91254") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phosphonoformate(2-)") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ricinoleate) AnnotationAssertion( "A hydroxy fatty acid anion that is the conjugate base of ricinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.") AnnotationAssertion( "-1") AnnotationAssertion( "C18H33O3") AnnotationAssertion( "InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-/t17-/m1/s1") AnnotationAssertion( "WBHHMMIMDMUBKC-QJWNTBNXSA-M") AnnotationAssertion( "297.454") AnnotationAssertion( "297.24352") AnnotationAssertion( "[O-]C(CCCCCCC/C=C\\C[C@@H](CCCCCC)O)=O") AnnotationAssertion(Annotation( "SUBMITTER") "PMID:9675028") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(9Z,12R)-12-hydroxyoctadec-9-enoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "UniProt") "(12R)-hydroxy-(9Z)-octadecenoate") AnnotationAssertion(Annotation( "ChEBI") "(9Z,12R)-12-hydroxyoctadecenoate") AnnotationAssertion( "CHEBI:91295") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ricinoleate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sevoflurane) AnnotationAssertion( "An ether compound having fluoromethyl and 1,1,1,3,3,3-hexafluoroisopropyl as the two alkyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C4H3F7O") AnnotationAssertion( "InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2") AnnotationAssertion( "DFEYYRMXOJXZRJ-UHFFFAOYSA-N") AnnotationAssertion( "200.05480") AnnotationAssertion( "200.00721") AnnotationAssertion( "FCOC(C(F)(F)F)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2041023") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28523-86-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:28523-86-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:28523-86-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:28523-86-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:28523-86-6") AnnotationAssertion( "DrugBank:DB01236") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2439") AnnotationAssertion( "KEGG:C07520") AnnotationAssertion( "KEGG:D00547") AnnotationAssertion( "Patent:DE1954268") AnnotationAssertion( "Patent:US3689571") AnnotationAssertion( "Wikipedia:Sevoflurane") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane") AnnotationAssertion(Annotation( "ChemIDplus") "Sevofluran") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sevoflurane") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sevoflurano") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sevofluranum") AnnotationAssertion( "CHEBI:9130") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sevoflurane") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-3-(5-methyl-3-isoxazolyl)urea) AnnotationAssertion( "0") AnnotationAssertion( "C22H19ClN4O5") AnnotationAssertion( "InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28)") AnnotationAssertion( "SPMVMDHWKHCIDT-UHFFFAOYSA-N") AnnotationAssertion( "454.864") AnnotationAssertion( "454.10440") AnnotationAssertion( "CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl") AnnotationAssertion( "LINCS:LSM-1005") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:91327") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-[2-chloro-4-[(6,7-dimethoxy-4-quinolinyl)oxy]phenyl]-3-(5-methyl-3-isoxazolyl)urea") SubClassOf( ) # Class: (sibutramine) AnnotationAssertion( "0") AnnotationAssertion( "C17H26ClN") AnnotationAssertion( "InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3") AnnotationAssertion( "UNAANXDKBXWMLN-UHFFFAOYSA-N") AnnotationAssertion( "279.84800") AnnotationAssertion( "CC(C)CC(N(C)C)C1(CCC1)c1ccc(Cl)cc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106650-56-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106650-56-0") AnnotationAssertion( "DrugBank:DB01105") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2440") AnnotationAssertion( "HMDB:HMDB0015237") AnnotationAssertion( "KEGG:C07247") AnnotationAssertion( "KEGG:D08513") AnnotationAssertion( "LINCS:LSM-5000") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22830954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23406184") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23576325") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23625194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23677499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23776614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23777987") AnnotationAssertion( "Patent:CN101890017") AnnotationAssertion( "Patent:CN101897685") AnnotationAssertion( "Wikipedia:Sibutramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sibutramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Sibutramine") AnnotationAssertion(Annotation( "DrugCentral") "BTS 54524") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Butramin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Medaria") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Meridia") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Reductil") AnnotationAssertion(Annotation( "DrugCentral") "didemethyl sibutramine HCl") AnnotationAssertion(Annotation( "DrugCentral") "didemethyl sibutramine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "didesmethylsibutramine") AnnotationAssertion(Annotation( "DrugCentral") "racemic sibutramine") AnnotationAssertion(Annotation( "DrugCentral") "sibutramine HCl") AnnotationAssertion(Annotation( "DrugCentral") "sibutramine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "sibutramine hydrochloride hydrate") AnnotationAssertion( "CHEBI:9137") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sibutramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sildenafil) AnnotationAssertion( "A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30N6O4S") AnnotationAssertion( "InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)") AnnotationAssertion( "BNRNXUUZRGQAQC-UHFFFAOYSA-N") AnnotationAssertion( "474.57600") AnnotationAssertion( "474.20492") AnnotationAssertion( "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1") AnnotationAssertion( "CHEBI:46436") AnnotationAssertion( "CHEBI:600437") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7673458") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:139755-83-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:139755-83-2") AnnotationAssertion( "DrugBank:DB00203") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2441") AnnotationAssertion( "FooDB:FDB023606") AnnotationAssertion( "HMDB:HMDB0005039") AnnotationAssertion( "KEGG:C07259") AnnotationAssertion( "KEGG:D08514") AnnotationAssertion( "LINCS:LSM-3797") AnnotationAssertion( "PDBeChem:VIA") AnnotationAssertion( "Patent:EP463756") AnnotationAssertion( "Patent:US5250534") AnnotationAssertion( "Wikipedia:Sildenafil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sildenafil") AnnotationAssertion( "CHEBI:9139") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sildenafil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (momelotinib) AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis.") AnnotationAssertion( "0") AnnotationAssertion( "C23H22N6O2") AnnotationAssertion( "InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)") AnnotationAssertion( "ZVHNDZWQTBEVRY-UHFFFAOYSA-N") AnnotationAssertion( "414.469") AnnotationAssertion( "414.18042") AnnotationAssertion( "O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1056634-68-4") AnnotationAssertion( "DrugBank:DB11763") AnnotationAssertion( "KEGG:D10315") AnnotationAssertion( "LINCS:LSM-1141") AnnotationAssertion( "PDBeChem:C87") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10431522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19762238") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21079613") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23459451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25322686") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25511866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27634203") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27785927") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28622623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28930494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28960447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29024542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29263442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29275119") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29283448") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29311136") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29515114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30087028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30105668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31450973") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31560729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34768286") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35045875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35255234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35413417") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35603634") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35869266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36349465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36599841") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36709073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36861402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37021939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37039727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37042865") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37517413") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37908862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37989928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38164985") AnnotationAssertion( "Wikipedia:Momelotinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "CYT 11387") AnnotationAssertion(Annotation( "ChEBI") "CYT 387") AnnotationAssertion(Annotation( "ChEBI") "CYT-11387") AnnotationAssertion(Annotation( "DrugBank") "CYT-387") AnnotationAssertion(Annotation( "ChemIDplus") "CYT387") AnnotationAssertion(Annotation( "LINCS") "GS-0387") AnnotationAssertion(Annotation( "ChEBI") "LM-1149") AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(cyanomethyl)-4-(2-((4-(morpholin-4-yl)phenyl)amino)pyrimidin-4-yl)benzamide") AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-(2-((4-morpholinophenyl)-amino)pyrimidin-4-yl)benzamide") AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ojjaara") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "momelotinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "momelotinibum") AnnotationAssertion( "CHEBI:91407") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "momelotinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silver(1+) sulfadiazinate) AnnotationAssertion( "0") AnnotationAssertion( "C10H9AgN4O2S") AnnotationAssertion( "C10H9N4O2S.Ag") AnnotationAssertion( "InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1") AnnotationAssertion( "UEJSSZHHYBHCEL-UHFFFAOYSA-N") AnnotationAssertion( "357.13700") AnnotationAssertion( "355.94971") AnnotationAssertion( "[Ag+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:924042") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22199-08-2") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:22199-08-2") AnnotationAssertion( "DrugBank:DB05245") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:288660") AnnotationAssertion( "KEGG:D00433") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:924042") AnnotationAssertion( "Wikipedia:Silver_sulfadiazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "silver(1+) [(4-aminophenyl)sulfonyl](pyrimidin-2-yl)azanide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Flamazine") AnnotationAssertion(Annotation( "ChemIDplus") "Silvadene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silver sulfadiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfadiazine silver salt") AnnotationAssertion(Annotation( "ChEBI") "silver sulfadiazinate") AnnotationAssertion(Annotation( "ChemIDplus") "silver sulphadiazine") AnnotationAssertion( "CHEBI:9142") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silver(1+) sulfadiazinate") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (silibinin) AnnotationAssertion( "A flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities.") AnnotationAssertion( "0") AnnotationAssertion( "C25H22O10") AnnotationAssertion( "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1") AnnotationAssertion( "SEBFKMXJBCUCAI-HKTJVKLFSA-N") AnnotationAssertion( "482.43620") AnnotationAssertion( "482.12130") AnnotationAssertion( "[H][C@@]1(Oc2cc(ccc2O[C@@H]1CO)[C@@]1([H])Oc2cc(O)cc(O)c2C(=O)[C@@H]1O)c1ccc(O)c(OC)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:22888-70-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:22888-70-6") AnnotationAssertion( "HMDB:HMDB0030583") AnnotationAssertion( "KEGG:C07610") AnnotationAssertion( "KEGG:D08515") AnnotationAssertion( "KNApSAcK:C00001003") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22086675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22555054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22899727") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23073223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23357565") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23402882") AnnotationAssertion( "Patent:CN102727484") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1632852") AnnotationAssertion( "Wikipedia:Silibinin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silibinin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "Flavobin") AnnotationAssertion(Annotation( "HMDB") "Karsil") AnnotationAssertion(Annotation( "HMDB") "Silibinine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silybin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Silymarin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "silibinin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "silibinina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "silibinine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "silibininum") AnnotationAssertion( "CHEBI:9144") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "silibinin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (octamethyltrisiloxane) AnnotationAssertion( "An organosiloxane that is trisiloxane in which all the hydrogens have been replaced by methyl groups.") AnnotationAssertion( "0") AnnotationAssertion( "C8H24O2Si3") AnnotationAssertion( "InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3") AnnotationAssertion( "CXQXSVUQTKDNFP-UHFFFAOYSA-N") AnnotationAssertion( "236.533") AnnotationAssertion( "236.10841") AnnotationAssertion( "[Si](O[Si](O[Si](C)(C)C)(C)C)(C)(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:107-51-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:107-51-7") AnnotationAssertion( "KEGG:C07261") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24600877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30321797") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1753063") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octamethyltrisiloxane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,1,3,3,5,5,5-octamethyltrisiloxane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "dimethylbis(trimethylsiloxy)siliane") AnnotationAssertion( "CHEBI:9147") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "octamethyltrisiloxane") SubClassOf( ) # Class: (simvastatin) AnnotationAssertion( "A member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug.") AnnotationAssertion( "0") AnnotationAssertion( "C25H38O5") AnnotationAssertion( "InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1") AnnotationAssertion( "RYMZZMVNJRMUDD-HGQWONQESA-N") AnnotationAssertion( "418.56620") AnnotationAssertion( "418.27192") AnnotationAssertion( "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12") AnnotationAssertion( "CHEBI:45577") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4768037") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:79902-63-9") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:79902-63-9") AnnotationAssertion( "DrugBank:DB00641") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2445") AnnotationAssertion( "HMDB:HMDB0005007") AnnotationAssertion( "KEGG:D00434") AnnotationAssertion( "LINCS:LSM-2492") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11336576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12827636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14561068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14691614") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14973129") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16144183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17640385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18199328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18688862") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18936176") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22737247") AnnotationAssertion( "Patent:EP33538") AnnotationAssertion( "Patent:US4444784") AnnotationAssertion( "Wikipedia:Simvastatin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate") AnnotationAssertion(Annotation( "KEGG_DRUG") "Simvastatin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one") AnnotationAssertion(Annotation( "KEGG_DRUG") "MK-733") AnnotationAssertion(Annotation( "ChemIDplus") "Simvastatina") AnnotationAssertion(Annotation( "ChemIDplus") "Simvastatine") AnnotationAssertion(Annotation( "ChemIDplus") "Simvastatinum") AnnotationAssertion(Annotation( "ChemIDplus") "Zocor") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "simvastatin") AnnotationAssertion( "CHEBI:9150") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "simvastatin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester) AnnotationAssertion( "0") AnnotationAssertion( "C21H23NO4S") AnnotationAssertion( "InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)") AnnotationAssertion( "ODUOJXZPIYUATO-UHFFFAOYSA-N") AnnotationAssertion( "385.478") AnnotationAssertion( "385.13478") AnnotationAssertion( "CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:81110-73-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:60") AnnotationAssertion( "LINCS:LSM-1286") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acetorphan") AnnotationAssertion(Annotation( "DrugCentral") "cadotril") AnnotationAssertion(Annotation( "DrugCentral") "ecadotril") AnnotationAssertion(Annotation( "DrugCentral") "redotil") AnnotationAssertion( "CHEBI:91508") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]acetic acid (phenylmethyl) ester") SubClassOf( ) # Class: (4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol) AnnotationAssertion( "0") AnnotationAssertion( "C19H25NO2") AnnotationAssertion( "InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3") AnnotationAssertion( "PTGXAUBQBSGPKF-UHFFFAOYSA-N") AnnotationAssertion( "299.408") AnnotationAssertion( "299.18853") AnnotationAssertion( "CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:447-41-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1976") AnnotationAssertion( "LINCS:LSM-1492") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "buphenin") AnnotationAssertion(Annotation( "DrugCentral") "nilidrine") AnnotationAssertion(Annotation( "DrugCentral") "nylidrin") AnnotationAssertion(Annotation( "DrugCentral") "nylidrin HCl") AnnotationAssertion(Annotation( "DrugCentral") "nylidrin hydrochloride") AnnotationAssertion( "CHEBI:91656") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol") SubClassOf( ) # Class: (sirolimus) AnnotationAssertion( "A macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent.") AnnotationAssertion( "0") AnnotationAssertion( "C51H79NO13") AnnotationAssertion( "InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1") AnnotationAssertion( "QFJCIRLUMZQUOT-HPLJOQBZSA-N") AnnotationAssertion( "914.17190") AnnotationAssertion( "913.55514") AnnotationAssertion( "[H][C@]1(CC[C@@H](O)[C@@H](C1)OC)C[C@@H](C)[C@]1([H])CC(=O)[C@H](C)\\C=C(C)\\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\\C=C\\C=C\\C=C(C)\\[C@H](C[C@]2([H])CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@@]2([H])C(=O)O1)OC") AnnotationAssertion( "CHEBI:45276") AnnotationAssertion( "CHEBI:67812") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:53123-88-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53123-88-9") AnnotationAssertion( "DrugBank:DB00877") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2446") AnnotationAssertion( "HMDB:HMDB0015015") AnnotationAssertion( "KEGG:C07909") AnnotationAssertion( "KEGG:D00753") AnnotationAssertion( "KNApSAcK:C00018055") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPK06000003") AnnotationAssertion( "PDBeChem:RAP") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19587680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22960739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22981852") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22984623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24341993") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24409289") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:5848501") AnnotationAssertion( "Wikipedia:Rapamycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sirolimus") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-Rapamycin") AnnotationAssertion(Annotation( "IUPAC") "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone") AnnotationAssertion(Annotation( "DrugBank") "Antibiotic AY 22989") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rapamune") AnnotationAssertion(Annotation( "ChEBI") "rapamycin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sirolimus") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sirolimusum") AnnotationAssertion( "CHEBI:9168") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sirolimus") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sisomycin) AnnotationAssertion( "0") AnnotationAssertion( "C19H37N5O7") AnnotationAssertion( "InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1") AnnotationAssertion( "URWAJWIAIPFPJE-YFMIWBNJSA-N") AnnotationAssertion( "447.52658") AnnotationAssertion( "447.26930") AnnotationAssertion( "CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H]1O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:32385-11-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:32385-11-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2447") AnnotationAssertion( "KEGG:C00494") AnnotationAssertion( "KEGG:D02544") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yloxy]-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antibiotic 6640") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dehydrogentamicin Cla") AnnotationAssertion(Annotation( "ChemIDplus") "O-2,6-Diamino-2,3,4,6-tetradeoxy-alpha-D-glycero-hex-4-enopyranosyl-(1-4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1-6))-2-deoxy-D-streptamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Rickamicin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sisomicin") AnnotationAssertion(Annotation( "ChemIDplus") "Sissomicin") AnnotationAssertion( "CHEBI:9169") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sisomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (tianeptine) AnnotationAssertion( "A racemate comprising of equimolar amounts of (R)- and (S)-tianeptine. It is an atypical antidepressant used in Europe to treat patients who respond poorly to selective serotonin reuptake inhibitors (SSRIs).") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClN2O4S") AnnotationAssertion( "436.950") AnnotationAssertion( "436.12236") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72797-41-2") AnnotationAssertion( "Chemspider:62102") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2650") AnnotationAssertion( "HMDB:HMDB0042038") AnnotationAssertion( "KEGG:D02575") AnnotationAssertion( "LINCS:LSM-1626") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27693216") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30550394") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30612921") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31160227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31425465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31924532") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32122858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32134888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32552075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33065230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33154348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33410462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33433378") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33608048") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33909525") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34134575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34195969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34464676") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34493757") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34593976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34819526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34966012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35211768") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3771709") AnnotationAssertion( "Wikipedia:Tianeptine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid S,S-dioxide") AnnotationAssertion(Annotation( "ChEBI") "(+-)-tianeptine") AnnotationAssertion(Annotation( "IUPAC") "7-{[(11RS)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid") AnnotationAssertion(Annotation( "ChEBI") "rac-tianeptine") AnnotationAssertion(Annotation( "ChEBI") "racemic tianeptine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tianeptina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tianeptine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tianeptinum") AnnotationAssertion( "CHEBI:91749") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tianeptine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (6-chloro-1,1-dioxo-3-[(prop-2-enylthio)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide) AnnotationAssertion( "0") AnnotationAssertion( "C11H14ClN3O4S3") AnnotationAssertion( "InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)") AnnotationAssertion( "VGLGVJVUHYTIIU-UHFFFAOYSA-N") AnnotationAssertion( "383.898") AnnotationAssertion( "382.98350") AnnotationAssertion( "C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:5588-16-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:140") AnnotationAssertion( "LINCS:LSM-1654") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aldactazine") AnnotationAssertion(Annotation( "DrugCentral") "althiazide") AnnotationAssertion(Annotation( "DrugCentral") "althizide") AnnotationAssertion(Annotation( "DrugCentral") "altizid") AnnotationAssertion(Annotation( "DrugCentral") "altizida") AnnotationAssertion(Annotation( "DrugCentral") "racemic althiazide") AnnotationAssertion( "CHEBI:91768") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-chloro-1,1-dioxo-3-[(prop-2-enylthio)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide") SubClassOf( ) # Class: (4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol) AnnotationAssertion( "A secondary amino compound that is 4-(2-amino-1-hydroxypropyl)phenol in which one of the hydrogens attached to the nitrogen is replaced by a 2-(4-hydroxyphenyl)ethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H21NO3") AnnotationAssertion( "InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3") AnnotationAssertion( "IOVGROKTTNBUGK-UHFFFAOYSA-N") AnnotationAssertion( "287.359") AnnotationAssertion( "287.15214") AnnotationAssertion( "CC(NCCC1=CC=C(O)C=C1)C(O)C1=CC=C(O)C=C1") AnnotationAssertion( "LINCS:LSM-1664") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl)phenol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:91775") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester) AnnotationAssertion( "0") AnnotationAssertion( "C24H33NO3") AnnotationAssertion( "InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3") AnnotationAssertion( "KBAFPSLPKGSANY-UHFFFAOYSA-N") AnnotationAssertion( "383.525") AnnotationAssertion( "383.24604") AnnotationAssertion( "CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32") AnnotationAssertion(Annotation( "DrugCentral") "CAS:31329-57-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1870") AnnotationAssertion( "LINCS:LSM-1730") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "nafronyl") AnnotationAssertion(Annotation( "DrugCentral") "nafronyl oxalate") AnnotationAssertion(Annotation( "DrugCentral") "naftidrofurile") AnnotationAssertion(Annotation( "DrugCentral") "naftidrofuryl hydrogen oxalate") AnnotationAssertion(Annotation( "DrugCentral") "naftidrofuryl oxalate") AnnotationAssertion(Annotation( "DrugCentral") "naphtidrofuryl") AnnotationAssertion( "CHEBI:91817") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-(1-naphthalenylmethyl)-3-(2-oxolanyl)propanoic acid 2-(diethylamino)ethyl ester") SubClassOf( ) # Class: (4-(dimethylamino)-2,2-diphenylpentanamide) AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O") AnnotationAssertion( "InChI=1S/C19H24N2O/c1-15(21(2)3)14-19(18(20)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H2,20,22)") AnnotationAssertion( "NARHAGIVSFTMIG-UHFFFAOYSA-N") AnnotationAssertion( "296.407") AnnotationAssertion( "296.18886") AnnotationAssertion( "CC(CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:60-46-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:170") AnnotationAssertion( "LINCS:LSM-1745") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "aminopentamide") AnnotationAssertion(Annotation( "DrugCentral") "aminopentamide sulfate") AnnotationAssertion(Annotation( "DrugCentral") "centrine") AnnotationAssertion(Annotation( "DrugCentral") "valeramide") AnnotationAssertion( "CHEBI:91829") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4-(dimethylamino)-2,2-diphenylpentanamide") SubClassOf( ) # Class: (sparfloxacin) AnnotationAssertion( "0") AnnotationAssertion( "C19H22F2N4O3") AnnotationAssertion( "InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+") AnnotationAssertion( "DZZWHBIBMUVIIW-DTORHVGOSA-N") AnnotationAssertion( "392.39980") AnnotationAssertion( "392.16600") AnnotationAssertion( "C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3658018") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:110871-86-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:110871-86-8") AnnotationAssertion( "DrugBank:DB01208") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2466") AnnotationAssertion( "KEGG:C07662") AnnotationAssertion( "KEGG:D00590") AnnotationAssertion( "LINCS:LSM-5251") AnnotationAssertion( "Wikipedia:Sparfloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sparfloxacin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid") AnnotationAssertion( "CHEBI:9212") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sparfloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) # Class: (spectinomycin) AnnotationAssertion( "A pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis.") AnnotationAssertion( "0") AnnotationAssertion( "C14H24N2O7") AnnotationAssertion( "InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1") AnnotationAssertion( "UNFWWIHTNXNPBV-WXKVUWSESA-N") AnnotationAssertion( "332.34960") AnnotationAssertion( "332.15835") AnnotationAssertion( "CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O") AnnotationAssertion( "CHEBI:45551") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1695-77-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1695-77-8") AnnotationAssertion( "DrugBank:DB00919") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2468") AnnotationAssertion( "HMDB:HMDB0015055") AnnotationAssertion( "KEGG:C02078") AnnotationAssertion( "KEGG:D08526") AnnotationAssertion( "LINCS:LSM-5298") AnnotationAssertion( "PDBeChem:SCM") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183436") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23847609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24020122") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24402501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24503209") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30033166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32116136") AnnotationAssertion( "Patent:US4203903") AnnotationAssertion( "Patent:WO2005041984") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2171701") AnnotationAssertion( "Wikipedia:Spectinomycin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Antibiotic 2233wp") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "espectinomicina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "spectinomycin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "spectinomycine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "spectinomycinum") AnnotationAssertion( "CHEBI:9215") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spectinomycin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spinosyn A) AnnotationAssertion( "A spinosyn in which the sugar amino and hydroxy groups are globally methylated. One of the two active ingredients of spinosad.") AnnotationAssertion( "0") AnnotationAssertion( "C41H65NO10") AnnotationAssertion( "InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1") AnnotationAssertion( "SRJQTHAZUNRMPR-UYQKXTDMSA-N") AnnotationAssertion( "731.95550") AnnotationAssertion( "731.46085") AnnotationAssertion( "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6838034") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:131929-60-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:131929-60-7") AnnotationAssertion( "KEGG:C11054") AnnotationAssertion( "MetaCyc:CPD-13385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21544146") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21834600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22097790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22686274") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22885939") AnnotationAssertion( "Patent:WO2004095926") AnnotationAssertion( "Patent:WO2006127322") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6838034") AnnotationAssertion( "Wikipedia:Spinosad") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spinosyn A") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "A 83543A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spinosad factor A") AnnotationAssertion(Annotation( "ChemIDplus") "lepicidin A") AnnotationAssertion( "CHEBI:9230") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spinosyn A") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spinosyn D) AnnotationAssertion( "A spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad.") AnnotationAssertion( "0") AnnotationAssertion( "C42H67NO10") AnnotationAssertion( "InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1") AnnotationAssertion( "RDECBWLKMPEKPM-PSCJHHPTSA-N") AnnotationAssertion( "745.98210") AnnotationAssertion( "745.47650") AnnotationAssertion( "[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8181763") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:131929-63-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:131929-63-0") AnnotationAssertion(Annotation( "Europe PMC") "CBA:360893") AnnotationAssertion( "KEGG:C11056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11735521") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11829646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12052185") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15276725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17370806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19579019") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21834600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22097790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22200799") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9766471") AnnotationAssertion( "Patent:EP1252820") AnnotationAssertion( "Patent:EP1380209") AnnotationAssertion( "Patent:US2003026822") AnnotationAssertion( "Patent:US2003087838") AnnotationAssertion( "Patent:US2004048813") AnnotationAssertion( "Patent:US2004109883") AnnotationAssertion( "Patent:US2010298137") AnnotationAssertion( "Patent:US6727228") AnnotationAssertion( "Patent:US7030095") AnnotationAssertion( "Patent:WO2006127322") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8181763") AnnotationAssertion( "Wikipedia:Spinosad") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spinosyn D") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "A 83543D") AnnotationAssertion(Annotation( "ChemIDplus") "Spinosad factor D") AnnotationAssertion( "CHEBI:9232") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spinosyn D") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (xylazine) AnnotationAssertion( "A methyl benzene that is 1,3-dimethylbenzene which is substituted by a 5,6-dihydro-4H-1,3-thiazin-2-ylnitrilo group at position 2. It is an alpha2 adrenergic receptor agonist and frequently used in veterinary medicine as an emetic and sedative with analgesic and muscle relaxant properties.") AnnotationAssertion( "0") AnnotationAssertion( "C12H16N2S") AnnotationAssertion( "InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)") AnnotationAssertion( "BPICBUSOMSTKRF-UHFFFAOYSA-N") AnnotationAssertion( "220.330") AnnotationAssertion( "220.10342") AnnotationAssertion( "C=1(C=CC=C(C1NC2=NCCCS2)C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7361-61-7") AnnotationAssertion( "DrugBank:DB11477") AnnotationAssertion( "KEGG:D08683") AnnotationAssertion( "LINCS:LSM-2477") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27049320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31652007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31778611") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31863505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31890977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31945776") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31952632") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31965616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31985287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31992523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32016857") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32048309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32059754") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32119148") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32166760") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32278647") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32299311") AnnotationAssertion( "Wikipedia:Xylazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2,6-dimethylanilino)-5,6-dihydro-4H-1,3-thiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(2,6-dimethylphenylamino)-4H-5,6-dihydro-1,3-thiazine") AnnotationAssertion(Annotation( "ChemIDplus") "5,6-dihydro-2-(2,6-xylidino)-4H-1,3-thiazine") AnnotationAssertion(Annotation( "DrugBank") "BAY 1470") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Chanazine") AnnotationAssertion(Annotation( "ChemIDplus") "N-(5,6-dihydro-4H-1,3-thiazinyl)-2,6-xylidine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Rompun") AnnotationAssertion(Annotation( "DrugBank") "WH 7286") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "xilazina") AnnotationAssertion(Annotation( "ChEBI") "xilazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "xylazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "xylazinum") AnnotationAssertion( "CHEBI:92386") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "xylazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (spironolactone) AnnotationAssertion( "A steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7.") AnnotationAssertion( "0") AnnotationAssertion( "C24H32O4S") AnnotationAssertion( "InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1") AnnotationAssertion( "LXMSZDCAJNLERA-ZHYRCANASA-N") AnnotationAssertion( "416.57448") AnnotationAssertion( "416.20213") AnnotationAssertion( "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O") AnnotationAssertion( "CHEBI:45692") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:57767") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-01-7") AnnotationAssertion( "DrugBank:DB00421") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2475") AnnotationAssertion( "HMDB:HMDB0014565") AnnotationAssertion( "KEGG:C07310") AnnotationAssertion( "KEGG:D00443") AnnotationAssertion( "PDBeChem:SNL") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11300427") AnnotationAssertion( "Patent:US3013012") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:57767") AnnotationAssertion( "Wikipedia:Spironolactone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7alpha-(acetylsulfanyl)-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Spironolactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "espironolactona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "spironolactone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "spironolactonum") AnnotationAssertion(Annotation( "ChEBI") "spironolattone") AnnotationAssertion( "CHEBI:9241") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "spironolactone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (stanozolol) AnnotationAssertion( "An organic heteropentacyclic compound resulting from the formal condensation of the 3-keto-aldehyde moiety of oxymetholone with hydrazine. Like oxymetholone, it is a synthetic anabolic steroid. It has both anabolic and androgenic properties, and has been used to treat hereditary angioedema and various vascular disorders. It has also been widely abused by professional athletes.") AnnotationAssertion( "0") AnnotationAssertion( "C21H32N2O") AnnotationAssertion( "InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1") AnnotationAssertion( "LKAJKIOFIWVMDJ-IYRCEVNGSA-N") AnnotationAssertion( "328.49160") AnnotationAssertion( "328.25146") AnnotationAssertion( "C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:10418-03-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:10418-03-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:10418-03-8") AnnotationAssertion( "DrugBank:DB06718") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2477") AnnotationAssertion( "HMDB:HMDB0003116") AnnotationAssertion( "KEGG:C07311") AnnotationAssertion( "KEGG:D00444") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20020362") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20209649") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20480277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21496393") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21769864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22197661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22729959") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23374366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23873860") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23978309") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24021270") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24405322") AnnotationAssertion( "Patent:US3030358") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8359772") AnnotationAssertion( "Wikipedia:Stanozolol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-trimethyl-1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Androstanazole") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Stromba") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Strombaject") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Winstrol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "estanozolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "stanozolol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "stanozololum") AnnotationAssertion( "CHEBI:9249") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stanozolol") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ketotifen) AnnotationAssertion( "An organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect.") AnnotationAssertion( "0") AnnotationAssertion( "C19H19NOS") AnnotationAssertion( "InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3") AnnotationAssertion( "ZCVMWBYGMWKGHF-UHFFFAOYSA-N") AnnotationAssertion( "309.427") AnnotationAssertion( "309.11874") AnnotationAssertion( "CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34580-13-7") AnnotationAssertion(Annotation( "DrugCentral") "CAS:34580-13-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:34580-13-7") AnnotationAssertion( "DrugBank:DB00920") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1530") AnnotationAssertion( "HMDB:HMDB0015056") AnnotationAssertion( "KEGG:D08105") AnnotationAssertion( "LINCS:LSM-2637") AnnotationAssertion( "Patent:DE2111071") AnnotationAssertion( "Patent:US3682930") AnnotationAssertion( "Wikipedia:Ketotifen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketotifen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketotifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketotifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ketotifenum") AnnotationAssertion( "CHEBI:92511") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ketotifen") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (etamivan) AnnotationAssertion( "Phenol substituted at C-2 and C-4 by a methoxy group and an N,N-diethylaminocarbonyl group respectively. A respiratory stimulant drug related to nikethamide, it has now fallen largely into disuse.") AnnotationAssertion( "0") AnnotationAssertion( "C12H17NO3") AnnotationAssertion( "InChI=1S/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3") AnnotationAssertion( "BQJODPIMMWWMFC-UHFFFAOYSA-N") AnnotationAssertion( "223.269") AnnotationAssertion( "223.12084") AnnotationAssertion( "CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:304-84-7") AnnotationAssertion(Annotation( "DrugCentral") "CAS:304-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1074") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14000228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2917015") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Wikipedia:Etamivan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-diethyl-4-hydroxy-3-methoxybenzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etamivan") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etamivan") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "etamivanum") AnnotationAssertion(Annotation( "DrugCentral") "ethamivan") AnnotationAssertion( "CHEBI:92675") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "etamivan") SubClassOf( ) SubClassOf( ) # Class: (stevioside) AnnotationAssertion( "A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America.") AnnotationAssertion( "0") AnnotationAssertion( "C38H60O18") AnnotationAssertion( "InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1") AnnotationAssertion( "UEDUENGHJMELGK-HYDKPPNVSA-N") AnnotationAssertion( "804.880") AnnotationAssertion( "804.37797") AnnotationAssertion( "O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O") AnnotationAssertion(Annotation( "Europe PMC") "AGR:IND606343899") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57817-89-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57817-89-7") AnnotationAssertion( "FooDB:FDB013538") AnnotationAssertion( "HMDB:HMDB0034945") AnnotationAssertion( "KEGG:C09189") AnnotationAssertion( "KNApSAcK:C00003485") AnnotationAssertion( "MetaCyc:CPD-14504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14561506") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15610349") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28363166") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30319406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30735218") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30820204") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30890404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31020296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31075241") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31182573") AnnotationAssertion( "Wikipedia:Stevioside") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-O-{13alpha-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl}-beta-D-glucopyranose") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "stevioside") AnnotationAssertion(Annotation( "UniProt") "stevioside") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "13-[(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]kaur-16-en-18-oic acid beta-D-glucopyranosyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "steviosin") AnnotationAssertion( "CHEBI:9271") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "stevioside") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-(2-chloroethyl)-4-methylthiazole) AnnotationAssertion( "0") AnnotationAssertion( "C6H8ClNS") AnnotationAssertion( "InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3") AnnotationAssertion( "PCLITLDOTJTVDJ-UHFFFAOYSA-N") AnnotationAssertion( "161.654") AnnotationAssertion( "161.00660") AnnotationAssertion( "CC1=C(SC=N1)CCCl") AnnotationAssertion(Annotation( "DrugCentral") "CAS:533-45-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:602") AnnotationAssertion( "LINCS:LSM-3110") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "chlorethiazol") AnnotationAssertion(Annotation( "DrugCentral") "chlorethiazole") AnnotationAssertion(Annotation( "DrugCentral") "chlormethiazol") AnnotationAssertion(Annotation( "DrugCentral") "chlormethiazole") AnnotationAssertion(Annotation( "DrugCentral") "chlormethiazole HCl") AnnotationAssertion(Annotation( "DrugCentral") "chlormethiazole hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "clomethiazole edisilate") AnnotationAssertion(Annotation( "DrugCentral") "clomethiazolum") AnnotationAssertion(Annotation( "DrugCentral") "distraneurin") AnnotationAssertion(Annotation( "DrugCentral") "emineurina") AnnotationAssertion( "CHEBI:92875") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-(2-chloroethyl)-4-methylthiazole") SubClassOf( ) # Class: (streptozocin) AnnotationAssertion( "An N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals.") AnnotationAssertion( "0") AnnotationAssertion( "C8H15N3O7") AnnotationAssertion( "InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1") AnnotationAssertion( "ZSJLQEPLLKMAKR-GKHCUFPYSA-N") AnnotationAssertion( "265.22072") AnnotationAssertion( "265.09100") AnnotationAssertion( "CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2060675") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:18883-66-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:18883-66-4") AnnotationAssertion( "DrugBank:DB00428") AnnotationAssertion( "HMDB:HMDB0014572") AnnotationAssertion( "KEGG:C07313") AnnotationAssertion( "KEGG:D05932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12613763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23151907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23333576") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23600389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23612842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23662406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2954873") AnnotationAssertion( "Patent:FR1434920") AnnotationAssertion( "Patent:US2005271747") AnnotationAssertion( "Patent:US2005272738") AnnotationAssertion( "Patent:US2008085882") AnnotationAssertion( "Patent:US4156777") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2060675") AnnotationAssertion( "Wikipedia:Streptozocin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose") AnnotationAssertion(Annotation( "UniProt") "streptozocin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose") AnnotationAssertion(Annotation( "ChEBI") "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose") AnnotationAssertion(Annotation( "ChemIDplus") "N-D-Glucosyl-(2)-N'-nitrosomethylharnstoff") AnnotationAssertion(Annotation( "ChemIDplus") "N-D-Glucosyl-(2)-N'-nitrosomethylurea") AnnotationAssertion(Annotation( "DrugBank") "Streptozocinium") AnnotationAssertion(Annotation( "ChemIDplus") "Streptozotocin") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Zanosar") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "estreptozocina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "streptozocin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "streptozocine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "streptozocinum") AnnotationAssertion( "CHEBI:9288") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "streptozocin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (suberic acid) AnnotationAssertion( "An alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane.") AnnotationAssertion( "0") AnnotationAssertion( "C8H14O4") AnnotationAssertion( "InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)") AnnotationAssertion( "TYFQFVWCELRYAO-UHFFFAOYSA-N") AnnotationAssertion( "174.19436") AnnotationAssertion( "174.08921") AnnotationAssertion( "OC(=O)CCCCCCC(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1210161") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:505-48-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:505-48-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:505-48-6") AnnotationAssertion( "HMDB:HMDB0000893") AnnotationAssertion( "KEGG:C08278") AnnotationAssertion( "KNApSAcK:C00001204") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMFA01170001") AnnotationAssertion( "MetaCyc:CPD0-1264") AnnotationAssertion( "PDBeChem:OCE") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22770225") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1210161") AnnotationAssertion( "Wikipedia:Suberic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Suberic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "octanedioic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,6-Hexanedicarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,6-dicarboxyhexane") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "1,8-Octanedioic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Cork acid") AnnotationAssertion(Annotation( "ChEBI") "Korksaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Octanedioic acid") AnnotationAssertion(Annotation( "ChEBI") "Oktandisaeure") AnnotationAssertion(Annotation( "ChEBI") "Suberinsaeure") AnnotationAssertion(Annotation( "ChemIDplus") "hexamethylenedicarboxylic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "octane-1,8-dioic acid") AnnotationAssertion( "CHEBI:9300") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suberic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sucralfate) AnnotationAssertion( "0") AnnotationAssertion( "C12H14O11R8") AnnotationAssertion( "334.233") AnnotationAssertion( "334.05361") AnnotationAssertion( "[*]OC[C@H]1O[C@@](CO[*])(O[C@H]2O[C@H](CO[*])[C@@H](O[*])[C@H](O[*])[C@H]2O[*])[C@@H](O[*])[C@@H]1O[*]") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:54182-58-0") AnnotationAssertion( "KEGG:C07314") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sucralfate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:9313") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sucralfate") SubClassOf( ) # Class: (sufentanil) AnnotationAssertion( "An anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C22H30N2O2S") AnnotationAssertion( "InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3") AnnotationAssertion( "GGCSSNBKKAUURC-UHFFFAOYSA-N") AnnotationAssertion( "386.55100") AnnotationAssertion( "386.20280") AnnotationAssertion( "CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56030-54-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:56030-54-7") AnnotationAssertion( "DrugBank:DB00708") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2491") AnnotationAssertion( "HMDB:HMDB0014846") AnnotationAssertion( "KEGG:C08022") AnnotationAssertion( "KEGG:D05938") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10628901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10945855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11137863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11504823") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15475572") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15828831") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16621415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17118343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9580589") AnnotationAssertion( "Patent:DE2610228") AnnotationAssertion( "Patent:US3998834") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:499558") AnnotationAssertion( "Wikipedia:Sufentanil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-{4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide") AnnotationAssertion(Annotation( "ChemIDplus") "N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide") AnnotationAssertion(Annotation( "DrugBank") "Sufentanyl") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sufentanil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "sufentanilum") AnnotationAssertion( "CHEBI:9316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sufentanil") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulbactam) AnnotationAssertion( "0") AnnotationAssertion( "C8H11NO5S") AnnotationAssertion( "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1") AnnotationAssertion( "FKENQMMABCRJMK-RITPCOANSA-N") AnnotationAssertion( "233.24200") AnnotationAssertion( "233.03579") AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4192832") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68373-14-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68373-14-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69388-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2492") AnnotationAssertion( "HMDB:HMDB0258566") AnnotationAssertion( "KEGG:C07770") AnnotationAssertion( "KEGG:D08533") AnnotationAssertion( "LINCS:LSM-5553") AnnotationAssertion( "PDBeChem:0RN") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11220688") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17630699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611714") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22974281") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:37679343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8557585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8935129") AnnotationAssertion( "Patent:BE867859") AnnotationAssertion( "Patent:US4234579") AnnotationAssertion( "Wikipedia:Sulbactam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide") AnnotationAssertion(Annotation( "DrugBank") "CP 45899") AnnotationAssertion(Annotation( "DrugBank") "CP-45899") AnnotationAssertion(Annotation( "DrugBank") "CP45899") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid 1,1-dioxide") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid sulfone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactam") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactamum") AnnotationAssertion( "CHEBI:9321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulbactam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulconazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-sulconazole. An antifungal agent with activity against Candida species, it is used (generally as the nitrate salt) for the topical treatment of fungal skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C18H15Cl3N2S") AnnotationAssertion( "397.74900") AnnotationAssertion( "396.00215") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:61318-90-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:61318-90-9") AnnotationAssertion( "KEGG:C08076") AnnotationAssertion( "KEGG:D08535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11569882") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11755745") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2805811") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2973403") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3281821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3757794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7320848") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8243497") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9375503") AnnotationAssertion( "Patent:DE2541833") AnnotationAssertion( "Patent:US4055652") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:570771") AnnotationAssertion( "Wikipedia:Sulconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-{2-[(4-chlorobenzyl)sulfanyl]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-{2,4-dichloro-beta-[(4-chlorobenzyl)thio]phenethyl}imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-{2,4-dichloro-beta-[(p-chlorobenzyl)thio]phenethyl}imidazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulconazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulconazolum") AnnotationAssertion( "CHEBI:9325") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfadiazine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine with a 4-aminobenzenesulfonamido group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C10H10N4O2S") AnnotationAssertion( "InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)") AnnotationAssertion( "SEEPANYCNGTZFQ-UHFFFAOYSA-N") AnnotationAssertion( "250.27700") AnnotationAssertion( "250.05245") AnnotationAssertion( "Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:235192") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68-35-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68-35-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:68-35-9") AnnotationAssertion( "DrugBank:DB00359") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2500") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:219136") AnnotationAssertion( "HMDB:HMDB0014503") AnnotationAssertion( "KEGG:C07658") AnnotationAssertion( "KEGG:D00587") AnnotationAssertion( "LINCS:LSM-5457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12811231") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13037579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15907564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18706672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20244050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23206954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23245764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23270807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23322489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23396336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23411088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23411170") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23704574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23707894") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7378112") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8429812") AnnotationAssertion( "Patent:GB557055") AnnotationAssertion( "Patent:US2407966") AnnotationAssertion( "Patent:US2410793") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:235192") AnnotationAssertion( "VSDB:1740") AnnotationAssertion( "Wikipedia:Sulfadiazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(pyrimidin-2-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfadiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-sulfanilamidopyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-sulfanilylaminopyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "4-amino-N-2-pyrimidinylbenzenesulfonamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-2-pyrimidinylsulfanilamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N(1)-2-pyrimidylsulfanilamide") AnnotationAssertion(Annotation( "ChEBI") "sulfadiazin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfadiazina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfadiazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfadiazinum") AnnotationAssertion(Annotation( "ChemIDplus") "sulfapyrimidine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulphadiazine") AnnotationAssertion( "CHEBI:9328") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfadiazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfadoxine) AnnotationAssertion( "A sulfonamide consisting of pyrimidine having methoxy substituents at the 5- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. In combination with the antiprotozoal pyrimethamine (CHEBI:8673) it is used as an antimalarial.") AnnotationAssertion( "0") AnnotationAssertion( "C12H14N4O4S") AnnotationAssertion( "InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)") AnnotationAssertion( "PJSFRIWCGOHTNF-UHFFFAOYSA-N") AnnotationAssertion( "310.33012") AnnotationAssertion( "310.07358") AnnotationAssertion( "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:625453") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2447-57-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:2447-57-6") AnnotationAssertion( "DrugBank:DB01299") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2503") AnnotationAssertion( "KEGG:C07630") AnnotationAssertion( "KEGG:D00580") AnnotationAssertion( "LINCS:LSM-5657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14711594") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23183348") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:625453") AnnotationAssertion( "VSDB:1784") AnnotationAssertion( "Wikipedia:Sulfadoxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfadoxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4-Sulfanilamido-5,6-dimethoxypyrimidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulforthomidine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphadoxine") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphormethoxine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadoxina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfadoxine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfadoxinum") AnnotationAssertion( "CHEBI:9329") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfadoxine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamic acid) AnnotationAssertion( "The simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to hydroxy and amino groups and by double bonds to two oxygen atoms.") AnnotationAssertion( "0") AnnotationAssertion( "H3NO3S") AnnotationAssertion( "InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)") AnnotationAssertion( "IIACRCGMVDHOTQ-UHFFFAOYSA-N") AnnotationAssertion( "97.09400") AnnotationAssertion( "96.98336") AnnotationAssertion( "NS(O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:5329-14-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5329-14-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:5329-14-6") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:25628") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3043314") AnnotationAssertion( "Wikipedia:Sulfamic_acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "amidohydroxidodioxidosulfur") AnnotationAssertion(Annotation( "IUPAC") "sulfamic acid") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfuramidic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Amidoschwefelsaeure") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amidosulfuric acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Amidosulfuric acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminosulfonic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Imidosulfonic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamidic acid") AnnotationAssertion(Annotation( "ChEBI") "Sulfamidsaeure") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Sulfaminic acid") AnnotationAssertion(Annotation( "IUPAC") "[S(NH2)O2(OH)]") AnnotationAssertion(Annotation( "ChemIDplus") "sulphamic acid") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulphamidic acid") AnnotationAssertion( "CHEBI:9330") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamic acid") SubClassOf( ) # Class: (sulfamethizole) AnnotationAssertion( "A sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2.") AnnotationAssertion( "0") AnnotationAssertion( "C9H10N4O2S2") AnnotationAssertion( "InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)") AnnotationAssertion( "VACCAVUAMIDAGB-UHFFFAOYSA-N") AnnotationAssertion( "270.33346") AnnotationAssertion( "270.02452") AnnotationAssertion( "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:255002") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144-82-1") AnnotationAssertion( "DrugBank:DB00576") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2512") AnnotationAssertion( "KEGG:C08050") AnnotationAssertion( "KEGG:D00870") AnnotationAssertion( "LINCS:LSM-5455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17180970") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20303138") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21275251") AnnotationAssertion( "Patent:US2447702") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:255002") AnnotationAssertion( "Wikipedia:Sulfamethizole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamethizole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Rufol") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sulfamethizol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamethizole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfamethizolum") AnnotationAssertion(Annotation( "ChEBI") "sulfamethylthiadiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfametizol") AnnotationAssertion(Annotation( "ChEBI") "sulphamethazole") AnnotationAssertion(Annotation( "ChEBI") "sulphamethiozole") AnnotationAssertion( "CHEBI:9331") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamethizole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfamethoxazole) AnnotationAssertion( "An isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position.") AnnotationAssertion( "0") AnnotationAssertion( "C10H11N3O3S") AnnotationAssertion( "InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)") AnnotationAssertion( "JLKIGFTWXXRPMT-UHFFFAOYSA-N") AnnotationAssertion( "253.279") AnnotationAssertion( "253.05211") AnnotationAssertion( "C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O") AnnotationAssertion( "CHEBI:102247") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:723-46-6") AnnotationAssertion(Annotation( "DrugBank") "CAS:723-46-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:723-46-6") AnnotationAssertion( "DrugBank:DB01015") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2514") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:226453") AnnotationAssertion( "HMDB:HMDB0015150") AnnotationAssertion( "KEGG:C07315") AnnotationAssertion( "KEGG:D00447") AnnotationAssertion( "LINCS:LSM-5422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10843725") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10891117") AnnotationAssertion(Annotation( "ChEMBL") "PMID:10969989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11350866") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12019187") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15497867") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15588915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15967282") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15984773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17095123") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17110110") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17158933") AnnotationAssertion(Annotation( "ChEMBL") "PMID:17311370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17442935") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17573190") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18334600") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18958736") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19436870") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20564608") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22534821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:226453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23611245") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23649399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23742687") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25851465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:313909") AnnotationAssertion(Annotation( "ChEMBL") "PMID:3906132") AnnotationAssertion(Annotation( "ChEMBL") "PMID:6864729") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7486915") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7490723") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7534104") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7602118") AnnotationAssertion(Annotation( "ChEMBL") "PMID:7731020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7798534") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8208693") AnnotationAssertion(Annotation( "ChEMBL") "PMID:8632413") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:226453") AnnotationAssertion( "Wikipedia:Sulfamethoxazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfamethoxazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3-(p-Aminophenylsulfonamido)-5-methylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "3-Sulfanilamido-5-methylisoxazole") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_DRUG") "Gantanol (TN)") AnnotationAssertion(Annotation( "ChEBI") "SMX") AnnotationAssertion(Annotation( "ChEBI") "sulphamethoxazole") AnnotationAssertion( "CHEBI:9332") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfamethoxazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfasalazine) AnnotationAssertion( "An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position.") AnnotationAssertion( "0") AnnotationAssertion( "C18H14N4O5S") AnnotationAssertion( "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+") AnnotationAssertion( "NCEXYHBECQHGNR-QZQOTICOSA-N") AnnotationAssertion( "398.39300") AnnotationAssertion( "398.06849") AnnotationAssertion( "OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1") AnnotationAssertion( "CHEBI:101223") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:356241") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8132868") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:599-79-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:599-79-1") AnnotationAssertion( "DrugBank:DB00795") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2666050") AnnotationAssertion( "KEGG:C07316") AnnotationAssertion( "KEGG:D00448") AnnotationAssertion( "PDBeChem:SAS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11362329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11485124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11587223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14981898") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15248210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16322111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17386570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2434548") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7720170") AnnotationAssertion( "Patent:US2396145") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8132868") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfasalazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid") AnnotationAssertion(Annotation( "ChEMBL") "2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene") AnnotationAssertion(Annotation( "ChemIDplus") "5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Azulfidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Salazosulfapiridina") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salazosulfapyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Salazosulfapyridinum") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Salicylazosulfapyridine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sulfasalazina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sulfasalazinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfasalazine") AnnotationAssertion( "CHEBI:9334") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfasalazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (phthalylsulfathiazole) AnnotationAssertion( "A sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery.") AnnotationAssertion( "0") AnnotationAssertion( "C17H13N3O5S2") AnnotationAssertion( "InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)") AnnotationAssertion( "PBMSWVPMRUJMPE-UHFFFAOYSA-N") AnnotationAssertion( "403.430") AnnotationAssertion( "403.02966") AnnotationAssertion( "C1(=C(C=CC=C1)C(=O)O)C(NC2=CC=C(S(NC3=NC=CS3)(=O)=O)C=C2)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:85-73-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2158") AnnotationAssertion( "KEGG:C07659") AnnotationAssertion( "KEGG:D02440") AnnotationAssertion( "LINCS:LSM-5730") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13152646") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1628169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18869728") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18898751") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18914633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21019368") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30580515") AnnotationAssertion( "Wikipedia:Phthalylsulfathiazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Phthalylsulfathiazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfathalidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ftalilsulfatiazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phtalylsulfathiazol") AnnotationAssertion(Annotation( "DrugCentral") "phthalylnorsulfazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phthalylsulfathiazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "phthalylsulfathiazolum") AnnotationAssertion(Annotation( "DrugCentral") "phthalylsulfonazole") AnnotationAssertion(Annotation( "DrugCentral") "phthalylsulphathiazole") AnnotationAssertion(Annotation( "DrugCentral") "sulfaphthalazole") AnnotationAssertion(Annotation( "DrugCentral") "sulfathalidine") AnnotationAssertion(Annotation( "DrugCentral") "sulphaphthalyl") AnnotationAssertion( "CHEBI:9336") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "phthalylsulfathiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfathiazole) AnnotationAssertion( "A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position.") AnnotationAssertion( "0") AnnotationAssertion( "C9H9N3O2S2") AnnotationAssertion( "InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)") AnnotationAssertion( "JNMRHUJNCSQMMB-UHFFFAOYSA-N") AnnotationAssertion( "255.319") AnnotationAssertion( "255.01362") AnnotationAssertion( "C=1(C=CC(=CC1)N)S(NC2=NC=CS2)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:226178") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:72-14-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:72-14-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:72-14-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:72-14-0") AnnotationAssertion( "DrugBank:DB06147") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2527") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:218965") AnnotationAssertion( "HMDB:HMDB0015619") AnnotationAssertion( "KEGG:C11169") AnnotationAssertion( "KEGG:D01047") AnnotationAssertion( "LINCS:LSM-5327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11431418") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7486915") AnnotationAssertion( "Patent:GB517272") AnnotationAssertion( "Patent:US2362087") AnnotationAssertion( "Patent:US4665100") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:226178") AnnotationAssertion( "Wikipedia:Sulfathiazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Sulfanilylamino)thiazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzenesulfonamido)thiazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-(p-Aminobenzenesulphonamido)thiazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfanilamidothiazol") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfanilamidothiazole") AnnotationAssertion(Annotation( "ChemIDplus") "2-Sulfonamidothiazole") AnnotationAssertion(Annotation( "ChemIDplus") "4-Amino-N-2-thiazolylbenzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-2-Thiazolylsulfanilamide") AnnotationAssertion(Annotation( "ChemIDplus") "Sulfanilamidothiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sulfatiazol") AnnotationAssertion(Annotation( "ChemIDplus") "Sulphathiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfathiazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "sulfathiazole") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulfathiazolum") AnnotationAssertion(Annotation( "ChEBI") "sulfthiazole") AnnotationAssertion( "CHEBI:9337") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfathiazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfinpyrazone) AnnotationAssertion( "0") AnnotationAssertion( "C23H20N2O3S") AnnotationAssertion( "InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2") AnnotationAssertion( "MBGGBVCUIVRRBF-UHFFFAOYSA-N") AnnotationAssertion( "404.48258") AnnotationAssertion( "404.11946") AnnotationAssertion( "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:713597") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-96-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:57-96-5") AnnotationAssertion( "DrugBank:DB01138") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2528") AnnotationAssertion( "KEGG:C07317") AnnotationAssertion( "KEGG:D00449") AnnotationAssertion( "LINCS:LSM-1491") AnnotationAssertion( "Wikipedia:Sulfinpyrazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfinpyrazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") "Anturane (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfoxyphenylpyrazolidine") AnnotationAssertion( "CHEBI:9342") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfinpyrazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfonyldimethane) AnnotationAssertion( "0") AnnotationAssertion( "C2H6O2S") AnnotationAssertion( "InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3") AnnotationAssertion( "HHVIBTZHLRERCL-UHFFFAOYSA-N") AnnotationAssertion( "94.13384") AnnotationAssertion( "94.00885") AnnotationAssertion( "CS(C)(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1737717") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67-71-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67-71-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:67-71-0") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:130437") AnnotationAssertion( "KEGG:C11142") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sulfonyldimethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Dimethyl sulfone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulfonylbismethane") AnnotationAssertion(Annotation( "IUPAC") "dimethyl sulfone") AnnotationAssertion(Annotation( "UniProt") "dimethyl sulfone") AnnotationAssertion(Annotation( "ChemIDplus") "dimethyl sulphone") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "methylsulfonylmethane") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "sulphonylbismethane") AnnotationAssertion( "CHEBI:9349") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfonyldimethane") SubClassOf( ) # Class: (sulindac) AnnotationAssertion( "A monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. It is a prodrug for the corresponding sulfide, a non-steroidal anti-inflammatory drug, used particularly in the treatment of acute and chronic inflammatory conditions.") AnnotationAssertion( "0") AnnotationAssertion( "C20H17FO3S") AnnotationAssertion( "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-") AnnotationAssertion( "MLKXDPUZXIRXEP-MFOYZWKCSA-N") AnnotationAssertion( "356.41158") AnnotationAssertion( "356.08824") AnnotationAssertion( "CC1=C(CC(O)=O)c2cc(F)ccc2C\\1=C/c1ccc(cc1)S(C)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2951842") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:38194-50-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:38194-50-2") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:38194-50-2") AnnotationAssertion( "DrugBank:DB00605") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2534") AnnotationAssertion( "HMDB:HMDB0014743") AnnotationAssertion( "KEGG:C01531") AnnotationAssertion( "KEGG:D00120") AnnotationAssertion( "PDBeChem:SUZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11569947") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11927004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12406542") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15020200") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15123337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19884509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23689354") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23804703") AnnotationAssertion( "Patent:DE2039426") AnnotationAssertion( "Patent:US3654349") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2951842") AnnotationAssertion( "Wikipedia:Sulindac") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sulindac") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Clinoril") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Sulindacum") AnnotationAssertion(Annotation( "ChemIDplus") "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulindac") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulindac") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulindaco") AnnotationAssertion( "CHEBI:9352") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulindac") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Sultopride) AnnotationAssertion( "C17H26N2O4S") AnnotationAssertion( "InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)") AnnotationAssertion( "UNRHXEPDKXPRTM-UHFFFAOYSA-N") AnnotationAssertion( "CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:53583-79-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2541") AnnotationAssertion( "KEGG:C11708") AnnotationAssertion( "KEGG:D08549") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Sultopride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Sultopride") AnnotationAssertion(Annotation( "DrugCentral") "barnetil") AnnotationAssertion(Annotation( "DrugCentral") "sultopride HCl") AnnotationAssertion(Annotation( "DrugCentral") "sultopride hydrochloride") AnnotationAssertion( "CHEBI:9356") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Sultopride") SubClassOf( ) # Class: (suprofen) AnnotationAssertion( "An aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H12O3S") AnnotationAssertion( "InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)") AnnotationAssertion( "MDKGKXOCJGEUJW-UHFFFAOYSA-N") AnnotationAssertion( "260.30800") AnnotationAssertion( "260.05072") AnnotationAssertion( "CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1") AnnotationAssertion( "CHEBI:193117") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1430606") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:40828-46-4") AnnotationAssertion( "DrugBank:DB00870") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2546") AnnotationAssertion( "KEGG:C07320") AnnotationAssertion( "KEGG:D00452") AnnotationAssertion( "LINCS:LSM-4406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11195850") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11409928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14570769") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14664336") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27559371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7918773") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8058269") AnnotationAssertion( "Patent:DE2353357") AnnotationAssertion( "Patent:US4035376") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1430606") AnnotationAssertion( "Wikipedia:Suprofen") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-2-(p-(2-thenoyl)phenyl)propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "2-(4-(2-Thenoyl)phenyl)propionsaeure") AnnotationAssertion(Annotation( "ChEMBL") "2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4-(2-Thenoyl)hydratropsaeure") AnnotationAssertion(Annotation( "ChEMBL") "PROFENAL") AnnotationAssertion(Annotation( "ChEMBL") "SUTOPROFEN") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid") AnnotationAssertion(Annotation( "ChemIDplus") "p-2-thenoylhydratropic acid") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "suprofen") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "suprofene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "suprofenum") AnnotationAssertion( "CHEBI:9362") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "suprofen") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester) AnnotationAssertion( "0") AnnotationAssertion( "C20H31NO2") AnnotationAssertion( "InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3") AnnotationAssertion( "AGJBLWCLQCKRJP-UHFFFAOYSA-N") AnnotationAssertion( "317.466") AnnotationAssertion( "317.23548") AnnotationAssertion( "CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1679-76-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4963") AnnotationAssertion( "LINCS:LSM-4364") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "cycloadiphenine") AnnotationAssertion(Annotation( "DrugCentral") "cycloadiphenine HCl") AnnotationAssertion(Annotation( "DrugCentral") "cycloadiphenine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "cyclovegantine") AnnotationAssertion(Annotation( "DrugCentral") "drofenine HCl") AnnotationAssertion(Annotation( "DrugCentral") "drofenine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "hexahydroadiphenine") AnnotationAssertion(Annotation( "DrugCentral") "hexahydroadiphenine HCl") AnnotationAssertion(Annotation( "DrugCentral") "hexahydroadiphenine hydrochloride") AnnotationAssertion( "CHEBI:93825") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-cyclohexyl-2-phenylacetic acid 2-(diethylamino)ethyl ester") SubClassOf( ) # Class: (3-(4-phenyl-1-piperazinyl)propane-1,2-diol) AnnotationAssertion( "0") AnnotationAssertion( "C13H20N2O2") AnnotationAssertion( "InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2") AnnotationAssertion( "PTVWPYVOOKLBCG-UHFFFAOYSA-N") AnnotationAssertion( "236.311") AnnotationAssertion( "236.15248") AnnotationAssertion( "C1CN(CCN1CC(CO)O)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:17692-31-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:967") AnnotationAssertion( "LINCS:LSM-4385") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "catabex") AnnotationAssertion(Annotation( "DrugCentral") "dipropizine") AnnotationAssertion(Annotation( "DrugCentral") "dopropizin") AnnotationAssertion( "CHEBI:93837") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3-(4-phenyl-1-piperazinyl)propane-1,2-diol") SubClassOf( ) # Class: (talampicillin) AnnotationAssertion( "A penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin.") AnnotationAssertion( "0") AnnotationAssertion( "C24H23N3O6S") AnnotationAssertion( "InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1") AnnotationAssertion( "SOROUYSPFADXSN-SUWVAFIASA-N") AnnotationAssertion( "481.52100") AnnotationAssertion( "481.13076") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:47747-56-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2554") AnnotationAssertion( "KEGG:C11751") AnnotationAssertion( "KEGG:C13978") AnnotationAssertion( "KEGG:D02201") AnnotationAssertion( "KEGG:D08557") AnnotationAssertion( "LINCS:LSM-1304") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12026108") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1253699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:328109") AnnotationAssertion(Annotation( "Europe PMC") "PMID:776328") AnnotationAssertion(Annotation( "Europe PMC") "PMID:974505") AnnotationAssertion( "Patent:DE228012") AnnotationAssertion( "Patent:US3860579") AnnotationAssertion( "Patent:US3951954") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-oxo-1,3-dihydro-2-benzofuran-1-yl (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Talampicillin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:9391") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "talampicillin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tamsulosin) AnnotationAssertion( "A 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones.") AnnotationAssertion( "0") AnnotationAssertion( "C20H28N2O5S") AnnotationAssertion( "InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1") AnnotationAssertion( "DRHKJLXJIQTDTD-OAHLLOKOSA-N") AnnotationAssertion( "408.514") AnnotationAssertion( "408.17189") AnnotationAssertion( "C=1C=C(OCCN[C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6896059") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:106133-20-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:106133-20-4") AnnotationAssertion( "DrugBank:DB00706") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2562") AnnotationAssertion( "KEGG:C07124") AnnotationAssertion( "KEGG:D08560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2891044") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29728928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29737501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29913020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29971698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29974124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30174141") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30360332") AnnotationAssertion( "Patent:EP34432") AnnotationAssertion( "Patent:US4703063") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6896059") AnnotationAssertion( "Wikipedia:Tamsulosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[(2R)-2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tamsulosin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-tamsulosin") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-tamsulosin") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamsulosin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamsulosina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamsulosine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tamsulosinum") AnnotationAssertion( "CHEBI:9398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tamsulosin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tartrazine) AnnotationAssertion( "An organic sodium salt which is the trisodium salt of tartrazine acid. A synthetic lemon yellow azo dye used as a food colouring.") AnnotationAssertion( "0") AnnotationAssertion( "C16H9N4Na3O9S2") AnnotationAssertion( "C16H9N4O9S2.3Na") AnnotationAssertion( "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;") AnnotationAssertion( "UJMBCXLDXJUMFB-GLCFPVLVSA-K") AnnotationAssertion( "534.36300") AnnotationAssertion( "533.95040") AnnotationAssertion( "[Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\\N=N\\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:906396") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1934-21-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1934-21-0") AnnotationAssertion( "KEGG:C07574") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17218045") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2239641") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3425858") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6721262") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7258046") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:11325279") AnnotationAssertion( "Wikipedia:Tartrazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tartrazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "Acid yellow 23") AnnotationAssertion(Annotation( "ChemIDplus") "CI 19140") AnnotationAssertion(Annotation( "ChEBI") "E102") AnnotationAssertion(Annotation( "ChemIDplus") "FD & C Yellow no. 5") AnnotationAssertion( "CHEBI:9405") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tartrazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tazobactam) AnnotationAssertion( "A member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections.") AnnotationAssertion( "0") AnnotationAssertion( "C10H12N4O5S") AnnotationAssertion( "InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1") AnnotationAssertion( "LPQZKKCYTLCDGQ-WEDXCCLWSA-N") AnnotationAssertion( "300.29100") AnnotationAssertion( "300.05284") AnnotationAssertion( "C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O") AnnotationAssertion( "CHEBI:45973") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89786-04-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89786-04-9") AnnotationAssertion( "DrugBank:DB01606") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2572") AnnotationAssertion( "KEGG:C07771") AnnotationAssertion( "KEGG:D00660") AnnotationAssertion( "LINCS:LSM-5323") AnnotationAssertion( "PDBeChem:TAZ") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25098503") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25512410") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25529765") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25609660") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25662788") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25670823") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4787944") AnnotationAssertion( "Wikipedia:Tazobactam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(1H-1,2,3-triazol-1-yl)methyl]-4lambda(6)-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3S,5S)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tazobactam") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tazobactamum") AnnotationAssertion( "CHEBI:9421") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tazobactam") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione) AnnotationAssertion( "0") AnnotationAssertion( "C13H21N5O4") AnnotationAssertion( "InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3") AnnotationAssertion( "DSFGXPJYDCSWTA-UHFFFAOYSA-N") AnnotationAssertion( "311.337") AnnotationAssertion( "311.15935") AnnotationAssertion( "CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:437-74-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4368") AnnotationAssertion( "LINCS:LSM-4950") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "xanthinol") AnnotationAssertion(Annotation( "DrugCentral") "xanthinol niacinate") AnnotationAssertion(Annotation( "DrugCentral") "xanthinol nicotinate") AnnotationAssertion(Annotation( "DrugCentral") "xantinol nicotinate") AnnotationAssertion( "CHEBI:94314") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione") SubClassOf( ) # Class: (6-methoxy-N-[(1-prop-2-enyl-2-pyrrolidinyl)methyl]-2H-benzotriazole-5-carboxamide) AnnotationAssertion( "0") AnnotationAssertion( "C16H21N5O2") AnnotationAssertion( "InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)") AnnotationAssertion( "KSEYRUGYKHXGFW-UHFFFAOYSA-N") AnnotationAssertion( "315.371") AnnotationAssertion( "315.16952") AnnotationAssertion( "COC1=CC2=NNN=C2C=C1C(=O)NCC3CCCN3CC=C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:59338-93-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:120") AnnotationAssertion( "HMDB:HMDB0015494") AnnotationAssertion( "LINCS:LSM-4953") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "alizapride HCl") AnnotationAssertion(Annotation( "DrugCentral") "alizapride hydrochloride") AnnotationAssertion( "CHEBI:94316") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "6-methoxy-N-[(1-prop-2-enyl-2-pyrrolidinyl)methyl]-2H-benzotriazole-5-carboxamide") SubClassOf( ) # Class: (telmisartan) AnnotationAssertion( "A member of the class of benzimidazoles used widely in the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C33H30N4O2") AnnotationAssertion( "InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)") AnnotationAssertion( "RMMXLENWKUUMAY-UHFFFAOYSA-N") AnnotationAssertion( "514.61690") AnnotationAssertion( "514.23688") AnnotationAssertion( "CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6624054") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144701-48-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:144701-48-4") AnnotationAssertion( "DrugBank:DB00966") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2583") AnnotationAssertion( "HMDB:HMDB0015101") AnnotationAssertion( "KEGG:C07710") AnnotationAssertion( "KEGG:D00627") AnnotationAssertion( "LINCS:LSM-3657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11558835") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15498586") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18008027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18360028") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24048485") AnnotationAssertion( "Patent:EP502314") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6624054") AnnotationAssertion( "Wikipedia:Telmisartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl][1,1'-biphenyl]-2-carboxylic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Telmisartan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid") AnnotationAssertion(Annotation( "ChemIDplus") "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid") AnnotationAssertion(Annotation( "IUPHAR") "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid") AnnotationAssertion(Annotation( "IUPAC") "4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid") AnnotationAssertion(Annotation( "DrugBank") "BIBR 277") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Micardis") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "telmisartan") AnnotationAssertion( "CHEBI:9434") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "telmisartan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Temazepam) AnnotationAssertion( "0") AnnotationAssertion( "C16H13ClN2O2") AnnotationAssertion( "InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3") AnnotationAssertion( "SEQDDYPDSLOBDC-UHFFFAOYSA-N") AnnotationAssertion( "300.740") AnnotationAssertion( "300.06656") AnnotationAssertion( "CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:846-50-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2585") AnnotationAssertion( "HMDB:HMDB0014376") AnnotationAssertion( "KEGG:C07125") AnnotationAssertion( "KEGG:D00370") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Temazepam") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(RS)-Temazepam") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Restoril (TN)") AnnotationAssertion(Annotation( "DrugCentral") "levanxene") AnnotationAssertion(Annotation( "DrugCentral") "levanxol") AnnotationAssertion( "CHEBI:9435") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Temazepam") SubClassOf( ) # Class: (temoporfin) AnnotationAssertion( "0") AnnotationAssertion( "C44H32N4O4") AnnotationAssertion( "InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-") AnnotationAssertion( "LYPFDBRUNKHDGX-LWQDQPMZSA-N") AnnotationAssertion( "680.74944") AnnotationAssertion( "680.24236") AnnotationAssertion( "Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:122341-38-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:122341-38-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2588") AnnotationAssertion( "KEGG:C11730") AnnotationAssertion( "KEGG:D06066") AnnotationAssertion( "Patent:EP337601") AnnotationAssertion( "Patent:US4992257") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Temoporfin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "Patent") "2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin") AnnotationAssertion(Annotation( "ChemIDplus") "3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol") AnnotationAssertion(Annotation( "ChemIDplus") "3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Foscan") AnnotationAssertion(Annotation( "Patent") "m-THPC") AnnotationAssertion(Annotation( "ChemIDplus") "meso-tetrahydroxyphenylchlorin") AnnotationAssertion( "CHEBI:9437") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "temoporfin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (mosapride) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-mosapride. It is a gastroprokinetic agent which acts on 5-hydroxytryptamine type 4 (5-HT4) receptors in the gastrointestinal plexus, consequently increasing the release of acetylcholine and hence enhancing gastrointestinal motility and gastric emptying.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25ClFN3O3") AnnotationAssertion( "421.900") AnnotationAssertion( "421.15685") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:112885-41-3") AnnotationAssertion( "Chemspider:106780") AnnotationAssertion( "DrugBank:DB11675") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1848") AnnotationAssertion( "KEGG:D08236") AnnotationAssertion( "LINCS:LSM-5042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2533479") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27561215") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28413522") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28587329") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28815345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29399134") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29702482") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30526030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30883253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30897296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31155551") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31318691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31440072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31496879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31914075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32235030") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32304239") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32825721") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33267769") AnnotationAssertion( "Wikipedia:Mosapride") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-4-amino-5-chloro-2-ethoxy-N-((4-(p-fluorobenzyl)-2-morpholinyl)methyl)benzamide") AnnotationAssertion(Annotation( "ChEBI") "(+-)-mosapride") AnnotationAssertion(Annotation( "ChEBI") "(RS)-mosapride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mosaprida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mosapride") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "mosapridum") AnnotationAssertion(Annotation( "ChEBI") "rac-mosapride") AnnotationAssertion(Annotation( "ChEBI") "racemic mosapride") AnnotationAssertion( "CHEBI:94373") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "mosapride") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-(2-methylphenyl)glycerol) AnnotationAssertion( "A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage.") AnnotationAssertion( "0") AnnotationAssertion( "C10H14O3") AnnotationAssertion( "InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3") AnnotationAssertion( "JWDYCNIAQWPBHD-UHFFFAOYSA-N") AnnotationAssertion( "182.217") AnnotationAssertion( "182.09429") AnnotationAssertion( "C1=CC=CC(=C1C)OCC(CO)O") AnnotationAssertion( "CHEBI:131365") AnnotationAssertion( "Chemspider:3919") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1691") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16507302") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17209942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19801255") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20177453") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428189") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22926623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22946097") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23819177") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24703734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24754523") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24814457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26019332") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(2-methylphenoxy)propane-1,2-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(2-tolyl)glycerol") AnnotationAssertion(Annotation( "ChEBI") "1-(o-tolyl)glycerol") AnnotationAssertion(Annotation( "ChEBI") "mephenesin") AnnotationAssertion( "CHEBI:94398") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-(2-methylphenyl)glycerol") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (3,3-diphenyl-N-(1-phenylethyl)-1-propanamine) AnnotationAssertion( "0") AnnotationAssertion( "C23H25N") AnnotationAssertion( "InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3") AnnotationAssertion( "NMKSAYKQLCHXDK-UHFFFAOYSA-N") AnnotationAssertion( "315.452") AnnotationAssertion( "315.19870") AnnotationAssertion( "CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13042-18-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1148") AnnotationAssertion( "LINCS:LSM-5133") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "(+/-)-Fendiline") AnnotationAssertion(Annotation( "DrugCentral") "fendilin") AnnotationAssertion(Annotation( "DrugCentral") "fendiline HCl") AnnotationAssertion(Annotation( "DrugCentral") "fendiline hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "phendilin") AnnotationAssertion( "CHEBI:94434") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "3,3-diphenyl-N-(1-phenylethyl)-1-propanamine") SubClassOf( ) # Class: (2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester) AnnotationAssertion( "+1") AnnotationAssertion( "C19H28NO3") AnnotationAssertion( "InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1") AnnotationAssertion( "ANGKOCUUWGHLCE-UHFFFAOYSA-N") AnnotationAssertion( "318.431") AnnotationAssertion( "318.20637") AnnotationAssertion( "C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:596-51-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4302") AnnotationAssertion( "HMDB:HMDB0015121") AnnotationAssertion( "LINCS:LSM-5163") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "NVA237") AnnotationAssertion(Annotation( "DrugCentral") "Seebri Breezhaler") AnnotationAssertion(Annotation( "DrugCentral") "copyrrolate") AnnotationAssertion(Annotation( "DrugCentral") "gastrodyn") AnnotationAssertion(Annotation( "DrugCentral") "glycopyrrolate") AnnotationAssertion(Annotation( "DrugCentral") "glycopyrrolate bromide") AnnotationAssertion(Annotation( "DrugCentral") "glycopyrronium") AnnotationAssertion(Annotation( "DrugCentral") "robanul") AnnotationAssertion(Annotation( "DrugCentral") "sialanar") AnnotationAssertion( "CHEBI:94449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-cyclopentyl-2-hydroxy-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester") SubClassOf( ) # Class: (terazosin) AnnotationAssertion( "0") AnnotationAssertion( "C19H25N5O4") AnnotationAssertion( "InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)") AnnotationAssertion( "VCKUSRYTPJJLNI-UHFFFAOYSA-N") AnnotationAssertion( "387.43310") AnnotationAssertion( "387.19065") AnnotationAssertion( "COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:719452") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:63590-64-7") AnnotationAssertion( "DrugBank:DB01162") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3584") AnnotationAssertion( "KEGG:C07127") AnnotationAssertion( "KEGG:D08569") AnnotationAssertion( "LINCS:LSM-4997") AnnotationAssertion( "Patent:DE2646186") AnnotationAssertion( "Patent:DE2831112") AnnotationAssertion( "Patent:US4026894") AnnotationAssertion( "Patent:US4251532") AnnotationAssertion( "Wikipedia:Terazosin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6,7-dimethoxy-2-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]quinazolin-4-amine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terazosin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terazosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terazosin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terazosina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terazosine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terazosinum") AnnotationAssertion( "CHEBI:9445") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terazosin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: ((R,R)-labetalol) AnnotationAssertion( "A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1R,2R-configuration.") AnnotationAssertion( "0") AnnotationAssertion( "C19H24N2O3") AnnotationAssertion( "InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1") AnnotationAssertion( "SGUAFYQXFOLMHL-ACJLOTCBSA-N") AnnotationAssertion( "328.412") AnnotationAssertion( "328.17869") AnnotationAssertion( "C[C@H](CCC1=CC=CC=C1)NC[C@H](O)C1=CC(C(N)=O)=C(O)C=C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:75659-07-3") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:894") AnnotationAssertion( "LINCS:LSM-5220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10853616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1378115") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1447344") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1504402") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1541310") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1884570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1954075") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1965509") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2347954") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2370642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2370644") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2370645") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2464095") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2472530") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2598569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2668352") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2729128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2899094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29221149") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6124636") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7895603") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8095220") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8329290") AnnotationAssertion(Annotation( "ChemIDplus") "(R,R)-labetalol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(R,R)-dilevalol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dilevalol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "dilevalolum") AnnotationAssertion( "CHEBI:94471") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "(R,R)-labetalol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terbinafine) AnnotationAssertion( "A tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections.") AnnotationAssertion( "0") AnnotationAssertion( "C21H25N") AnnotationAssertion( "InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+") AnnotationAssertion( "DOMXUEMWDBAQBQ-WEVVVXLNSA-N") AnnotationAssertion( "291.42990") AnnotationAssertion( "291.19870") AnnotationAssertion( "CN(C\\C=C\\C#CC(C)(C)C)Cc1cccc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:91161-71-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91161-71-6") AnnotationAssertion( "DrugBank:DB00857") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2597") AnnotationAssertion( "HMDB:HMDB0014995") AnnotationAssertion( "KEGG:C08079") AnnotationAssertion( "KEGG:D02375") AnnotationAssertion( "MetaCyc:CPD-10571") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23750489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23802806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23841559") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23895037") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24126579") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24352873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24389279") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24410098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24447130") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24452843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24477462") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24490976") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24497012") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24533442") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24563892") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24576265") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24581620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24588014") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4256376") AnnotationAssertion( "Wikipedia:Terbinafine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)hept-2-en-4-yn-1-amine") AnnotationAssertion(Annotation( "WHO_MedNet") "terbinafine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine") AnnotationAssertion(Annotation( "ChemIDplus") "(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terbinafina") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "terbinafine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terbinafinum") AnnotationAssertion( "CHEBI:9448") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terbinafine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester) AnnotationAssertion( "0") AnnotationAssertion( "C20H31NO3") AnnotationAssertion( "InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3") AnnotationAssertion( "CFJMRBQWBDQYMK-UHFFFAOYSA-N") AnnotationAssertion( "333.466") AnnotationAssertion( "333.23039") AnnotationAssertion( "CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:77-23-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:494") AnnotationAssertion( "LINCS:LSM-5240") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "carbetapentane") AnnotationAssertion(Annotation( "DrugCentral") "carbetapentane citrate") AnnotationAssertion(Annotation( "DrugCentral") "pentoxiverine") AnnotationAssertion(Annotation( "DrugCentral") "pentoxyverine citrate") AnnotationAssertion( "CHEBI:94484") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester") SubClassOf( ) # Class: (terbutaline) AnnotationAssertion( "A member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C12H19NO3") AnnotationAssertion( "InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3") AnnotationAssertion( "XWTYSIMOBUGWOL-UHFFFAOYSA-N") AnnotationAssertion( "225.28420") AnnotationAssertion( "225.13649") AnnotationAssertion( "CC(C)(C)NCC(O)c1cc(O)cc(O)c1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:23031-25-6") AnnotationAssertion( "DrugBank:DB00871") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2598") AnnotationAssertion( "HMDB:HMDB0015009") AnnotationAssertion( "KEGG:C07129") AnnotationAssertion( "KEGG:D08570") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12423672") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569076") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21618259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21996060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22310877") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22363704") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22765375") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22767151") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22782385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22813780") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22872661") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22988932") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23075357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23126237") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23204625") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23283786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23299764") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23325598") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23341043") AnnotationAssertion(Annotation( "Europe PMC") "PMID:35802964") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36227333") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36715198") AnnotationAssertion(Annotation( "Europe PMC") "PMID:36808376") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8298802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9596106") AnnotationAssertion( "Patent:WO2011112499") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2370513") AnnotationAssertion( "Wikipedia:Terbutaline") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terbutalina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "terbutaline") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terbutaline") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "terbutalinum") AnnotationAssertion( "CHEBI:9449") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terbutaline") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terconazole) AnnotationAssertion( "A racemate consisting of equimolar amounts of (2R,4S)- and (2S,4R)-terconazole. It has broad-spectrum antifungal activitiy and is used for the treatment of vaginal yeast infections (Candida).") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67915-31-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:67915-31-5") AnnotationAssertion( "DrugBank:DB00251") AnnotationAssertion( "HMDB:HMDB0014396") AnnotationAssertion( "KEGG:C08080") AnnotationAssertion( "KEGG:D00888") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1941796") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20801303") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2099320") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2277372") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2381618") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2677363") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2677364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2677365") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2680088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2696620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2817662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2902415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2903397") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3129389") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3520601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3729366") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4007621") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6617296") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6834396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8023214") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8987951") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7471103") AnnotationAssertion( "Wikipedia:Terconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "R 42,470") AnnotationAssertion(Annotation( "ChemIDplus") "R-42,470") AnnotationAssertion(Annotation( "ChEBI") "R-42470") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Terazol 3") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Terazol 7") AnnotationAssertion(Annotation( "ChemIDplus") "cis-1-(p-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terconazol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "terconazolum") AnnotationAssertion( "CHEBI:9451") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium) AnnotationAssertion( "+1") AnnotationAssertion( "C32H55N4O") AnnotationAssertion( "InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1") AnnotationAssertion( "IOYZYMQFUSNATM-UHFFFAOYSA-N") AnnotationAssertion( "511.807") AnnotationAssertion( "511.43704") AnnotationAssertion( "CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:553-08-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:4605") AnnotationAssertion( "LINCS:LSM-5312") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "thonzide") AnnotationAssertion(Annotation( "DrugCentral") "thonzonium") AnnotationAssertion(Annotation( "DrugCentral") "thonzonium bromide") AnnotationAssertion(Annotation( "DrugCentral") "tonzonium bromide") AnnotationAssertion( "CHEBI:94514") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "hexadecyl-[2-[(4-methoxyphenyl)methyl-(2-pyrimidinyl)amino]ethyl]-dimethylammonium") SubClassOf( ) # Class: (Terfenadine) AnnotationAssertion( "0") AnnotationAssertion( "C32H41NO2") AnnotationAssertion( "InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3") AnnotationAssertion( "GUGOEEXESWIERI-UHFFFAOYSA-N") AnnotationAssertion( "471.675") AnnotationAssertion( "471.31373") AnnotationAssertion( "CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50679-08-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2600") AnnotationAssertion( "HMDB:HMDB0014486") AnnotationAssertion( "KEGG:C07463") AnnotationAssertion( "KEGG:D00521") AnnotationAssertion( "LINCS:LSM-1273") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terfenadine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "racemic terfenadine") AnnotationAssertion(Annotation( "DrugCentral") "seldane") AnnotationAssertion(Annotation( "DrugCentral") "ternadin") AnnotationAssertion( "CHEBI:9453") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Terfenadine") SubClassOf( ) # Class: (benzydamine) AnnotationAssertion( "A member of the class of indazoles carrying benzyl and 3-(dimethylamino)propyl groups at positions 1 and 3 respectively. A locally-acting nonsteroidal anti-inflammatory drug that also exhibits local anaesthetic and analgesic properties.") AnnotationAssertion( "0") AnnotationAssertion( "C19H23N3O") AnnotationAssertion( "InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3") AnnotationAssertion( "CNBGNNVCVSKAQZ-UHFFFAOYSA-N") AnnotationAssertion( "309.406") AnnotationAssertion( "309.18411") AnnotationAssertion( "CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:896536") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:642-72-8") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:642-72-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:642-72-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3881") AnnotationAssertion( "KEGG:D07516") AnnotationAssertion( "LINCS:LSM-5423") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22267708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23209922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23439942") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23752801") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24263969") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24350416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25343054") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25371873") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25431805") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25471468") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25715374") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25729498") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25760531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26006195") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26149601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26993406") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27108819") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27523475") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27644912") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27776399") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27987094") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28054999") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28127472") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28137602") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28145791") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28195065") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28247977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28258069") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28352949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28429885") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28442642") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:896536") AnnotationAssertion( "Wikipedia:Benzydamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-[(1-benzyl-1H-indazol-3-yl)oxy]-N,N-dimethylpropan-1-aminie") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-Benzyl-3-(3-(dimethylamino)propoxy)-1H-indazole") AnnotationAssertion(Annotation( "DrugCentral") "N,N-dimethyl-3-[[1-(phenylmethyl)-3-indazolyl]oxy]-1-propanamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "bencidamina") AnnotationAssertion(Annotation( "DrugCentral") "benzidamine") AnnotationAssertion(Annotation( "DrugCentral") "benzindamine") AnnotationAssertion(Annotation( "DrugCentral") "benzydamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzydamine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "benzydamine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "benzydaminum") AnnotationAssertion( "CHEBI:94563") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "benzydamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (terpinolene) AnnotationAssertion( "A p-menthadiene with double bonds at positions 1 and 4(8).") AnnotationAssertion( "0") AnnotationAssertion( "C10H16") AnnotationAssertion( "InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3") AnnotationAssertion( "MOYAFQVGZZPNRA-UHFFFAOYSA-N") AnnotationAssertion( "136.23404") AnnotationAssertion( "136.12520") AnnotationAssertion( "CC1=CCC(CC1)=C(C)C") AnnotationAssertion( "BPDB:2016") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1851203") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:586-62-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:586-62-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:586-62-9") AnnotationAssertion( "HMDB:HMDB0036994") AnnotationAssertion( "KEGG:C06075") AnnotationAssertion( "KNApSAcK:C00000861") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0102090062") AnnotationAssertion( "MetaCyc:CPD-4890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22160253") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22428252") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22740904") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23339024") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1851203") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-methyl-4-(propan-2-ylidene)cyclohexene") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Terpinolene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "p-mentha-1,4(8)-diene") AnnotationAssertion(Annotation( "UniProt") "terpinolene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,4(8)-p-menthadiene") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1-methyl-4-(1-methylethylidene)-1-cyclohexene") AnnotationAssertion(Annotation( "ChemIDplus") "1-methyl-4-(1-methylethylidene)cyclohexene") AnnotationAssertion(Annotation( "ChemIDplus") "4-isopropylidene-1-methylcyclohexene") AnnotationAssertion(Annotation( "ChemIDplus") "Terpinolen") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "alpha-terpinolene") AnnotationAssertion(Annotation( "ChemIDplus") "isoterpinene") AnnotationAssertion( "CHEBI:9457") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "terpinolene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (testolactone) AnnotationAssertion( "0") AnnotationAssertion( "C19H24O3") AnnotationAssertion( "InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1") AnnotationAssertion( "BPEWUONYVDABNZ-DZBHQSCQSA-N") AnnotationAssertion( "300.39206") AnnotationAssertion( "300.17254") AnnotationAssertion( "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:36921") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:968-93-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:968-93-4") AnnotationAssertion( "DrugBank:DB00894") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2606") AnnotationAssertion( "KEGG:C02197") AnnotationAssertion( "KEGG:D00153") AnnotationAssertion( "Wikipedia:Testolactone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Testolactone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione") AnnotationAssertion(Annotation( "ChemIDplus") "1,2-didehydrotestololactone") AnnotationAssertion(Annotation( "ChemIDplus") "1-dehydrotestololactone") AnnotationAssertion(Annotation( "ChemIDplus") "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone") AnnotationAssertion(Annotation( "ChemIDplus") "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione") AnnotationAssertion(Annotation( "ChemIDplus") "Delta(1)-testololactone") AnnotationAssertion(Annotation( "ChemIDplus") "Teslac") AnnotationAssertion( "CHEBI:9460") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "testolactone") SubClassOf( ) SubClassOf( ) # Class: (sulfaguanidine) AnnotationAssertion( "A sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine") AnnotationAssertion( "0") AnnotationAssertion( "C7H10N4O2S") AnnotationAssertion( "InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)") AnnotationAssertion( "BRBKOPJOKNSWSG-UHFFFAOYSA-N") AnnotationAssertion( "214.240") AnnotationAssertion( "214.05245") AnnotationAssertion( "NC1=CC=C(C=C1)S(=O)(=O)NC(N)=N") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-67-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2505") AnnotationAssertion( "LINCS:LSM-5563") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17393284") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20726233") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22197018") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26327456") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29145096") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30580515") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-amino-N-carbamimidoylbenzene-1-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(4-aminophenyl)sulfonylguanidine") AnnotationAssertion(Annotation( "DrugCentral") "sulfaguanidin") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "sulfaguanidina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfaguanidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfaguanidinum") AnnotationAssertion(Annotation( "DrugCentral") "sulfaguanil") AnnotationAssertion(Annotation( "DrugCentral") "sulfaguine") AnnotationAssertion(Annotation( "DrugCentral") "sulfanilguanidine") AnnotationAssertion(Annotation( "DrugCentral") "sulfanilylguanidine") AnnotationAssertion(Annotation( "DrugCentral") "sulfoguanidine") AnnotationAssertion(Annotation( "DrugCentral") "sulfoguanil") AnnotationAssertion(Annotation( "DrugCentral") "sulfoguanyl") AnnotationAssertion(Annotation( "DrugCentral") "sulfoguenil") AnnotationAssertion(Annotation( "DrugCentral") "sulphaguanidine") AnnotationAssertion( "CHEBI:94621") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfaguanidine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetrabenazine) AnnotationAssertion( "A racemate consisting of equal amounts of (3R,11bR)- and (3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one. An adrenergic uptake inhibitor, it was formerly used as an antipsychotic, but it is now used mainly for the treatment of various movement disorders including chorea, ballism, dystonias, and tardive dyskinesia.") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:58-46-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:58-46-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:58-46-8") AnnotationAssertion( "DrugBank:DB04844") AnnotationAssertion( "KEGG:C11168") AnnotationAssertion( "KEGG:D08575") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10686169") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19929707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20442355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20869622") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21487088") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9040721") AnnotationAssertion( "Patent:US2830993") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:9356999") AnnotationAssertion( "Wikipedia:Tetrabenazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetrabenazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(3S,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,2,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo[a]quinolizin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "1,3,4,6,7,11b-hexahydro-3-isobutyl-9,10-dimethoxy-2H-benzo(a)quinolizin-2-one") AnnotationAssertion(Annotation( "ChemIDplus") "2-oxo-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-benzoquinolizine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Nitoman") AnnotationAssertion(Annotation( "ChemIDplus") "Ro 1-9569") AnnotationAssertion(Annotation( "ChEBI") "TBZ") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Xenazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetrabenazina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetrabenazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetrabenazinum") AnnotationAssertion( "CHEBI:9467") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetrabenazine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulfabenzamide) AnnotationAssertion( "A sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation.") AnnotationAssertion( "0") AnnotationAssertion( "C13H12N2O3S") AnnotationAssertion( "InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)") AnnotationAssertion( "PBCZLFBEBARBBI-UHFFFAOYSA-N") AnnotationAssertion( "276.310") AnnotationAssertion( "276.05686") AnnotationAssertion( "NC1=CC=C(C=C1)S(=O)(=O)NC(C=2C=CC=CC2)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-71-9") AnnotationAssertion(Annotation( "DrugCentral") "CAS:127-71-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3558") AnnotationAssertion( "LINCS:LSM-5698") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19028005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25086620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30580515") AnnotationAssertion( "Wikipedia:Sulfabenzamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(4-aminobenzene-1-sulfonyl)benzamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "N(1)-benzoylsulfanilamide") AnnotationAssertion(Annotation( "IUPAC") "N-(4-aminophenyl)sulfonylbenzamide") AnnotationAssertion(Annotation( "DrugCentral") "sulfabenzamid") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfabenzamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfabenzamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulfabenzamidum") AnnotationAssertion(Annotation( "DrugCentral") "sulfabenzid") AnnotationAssertion(Annotation( "DrugCentral") "sulfabenzide") AnnotationAssertion(Annotation( "DrugCentral") "sulfabenzoylamide") AnnotationAssertion( "CHEBI:94677") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulfabenzamide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tetracaine) AnnotationAssertion( "A benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia.") AnnotationAssertion( "0") AnnotationAssertion( "C15H24N2O2") AnnotationAssertion( "InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3") AnnotationAssertion( "GKCBAIGFKIBETG-UHFFFAOYSA-N") AnnotationAssertion( "264.36330") AnnotationAssertion( "264.18378") AnnotationAssertion( "CCCCNc1ccc(cc1)C(=O)OCCN(C)C") AnnotationAssertion( "CHEBI:132027") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2216051") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:94-24-6") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:94-24-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2610") AnnotationAssertion( "KEGG:C07526") AnnotationAssertion( "KEGG:D00551") AnnotationAssertion( "LINCS:LSM-4633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25119673") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7567006") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7574001") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion( "Patent:US1889645") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2216051") AnnotationAssertion( "Wikipedia:Tetracaine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(dimethylamino)ethyl 4-(butylamino)benzoate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Dimethylamino)ethyl p-(butylamino)benzoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Amethocaine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Amethocaine") AnnotationAssertion(Annotation( "ChemIDplus") "Diaethylaminoaethanol ester der p-butylaminobenzoesaeure") AnnotationAssertion(Annotation( "ChEBI") "p-(butylamino)benzoic acid beta-(dimethylamino)ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") "p-Butylaminobenzoyl-2-dimethylaminoethanol") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tetracaina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetracaine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tetracaine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tetracainum") AnnotationAssertion( "CHEBI:9468") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tetracaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (orlistat) AnnotationAssertion( "A carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug.") AnnotationAssertion( "0") AnnotationAssertion( "C29H53NO5") AnnotationAssertion( "InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1") AnnotationAssertion( "AHLBNYSZXLDEJQ-FWEHEUNISA-N") AnnotationAssertion( "495.736") AnnotationAssertion( "495.39237") AnnotationAssertion( "[C@@]1(OC([C@]1(CCCCCC)[H])=O)(C[C@H](CCCCCCCCCCC)OC([C@@H](NC(=O)[H])CC(C)C)=O)[H]") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:96829-58-2") AnnotationAssertion(Annotation( "DrugCentral") "CAS:96829-58-2") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:1996") AnnotationAssertion( "KEGG:D04028") AnnotationAssertion( "LINCS:LSM-5724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27793869") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28097013") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28191026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28260907") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28387458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28559211") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28588183") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28624425") AnnotationAssertion( "Patent:EP129748") AnnotationAssertion( "Patent:US4598089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3658031") AnnotationAssertion( "Wikipedia:Orlistat") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(-)-tetrahydrolipostatin") AnnotationAssertion(Annotation( "ChEBI") "(2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Alli") AnnotationAssertion(Annotation( "ChEBI") "N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester") AnnotationAssertion(Annotation( "ChEBI") "Ro-18-0647") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Xenical") AnnotationAssertion(Annotation( "ChEBI") "orlipastat") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "orlistat") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "orlistatum") AnnotationAssertion( "CHEBI:94686") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "orlistat") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid) AnnotationAssertion( "0") AnnotationAssertion( "C19H12O8") AnnotationAssertion( "InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)") AnnotationAssertion( "TYNLGDBUJLVSMA-UHFFFAOYSA-N") AnnotationAssertion( "368.295") AnnotationAssertion( "368.05322") AnnotationAssertion( "CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)OC(=O)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:13739-02-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:849") AnnotationAssertion( "LINCS:LSM-5766") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "artrodar") AnnotationAssertion(Annotation( "DrugCentral") "diacerhein") AnnotationAssertion(Annotation( "DrugCentral") "diacetylrhein") AnnotationAssertion(Annotation( "DrugCentral") "fisiodar") AnnotationAssertion( "CHEBI:94708") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid") SubClassOf( ) # Class: ([4-(carbamoylamino)phenyl]arsonic acid) AnnotationAssertion( "0") AnnotationAssertion( "C7H9AsN2O4") AnnotationAssertion( "InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)") AnnotationAssertion( "WWXBHTZSYYGCSG-UHFFFAOYSA-N") AnnotationAssertion( "260.079") AnnotationAssertion( "259.97783") AnnotationAssertion( "C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O") AnnotationAssertion(Annotation( "DrugCentral") "CAS:121-59-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3065") AnnotationAssertion( "LINCS:LSM-5992") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "amebarsene") AnnotationAssertion(Annotation( "DrugCentral") "amebarsone") AnnotationAssertion(Annotation( "DrugCentral") "aminarson") AnnotationAssertion(Annotation( "DrugCentral") "arsambide") AnnotationAssertion(Annotation( "DrugCentral") "carbarson") AnnotationAssertion(Annotation( "DrugCentral") "fenarsone") AnnotationAssertion(Annotation( "DrugCentral") "leucarsone") AnnotationAssertion(Annotation( "DrugCentral") "p-Ureidobenzenearsonic acid") AnnotationAssertion(Annotation( "DrugCentral") "pentarsone") AnnotationAssertion( "CHEBI:94806") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "[4-(carbamoylamino)phenyl]arsonic acid") SubClassOf( ) # Class: (thiram) AnnotationAssertion( "An organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment.") AnnotationAssertion( "0") AnnotationAssertion( "C6H12N2S4") AnnotationAssertion( "InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3") AnnotationAssertion( "KUAZQDVKQLNFPE-UHFFFAOYSA-N") AnnotationAssertion( "240.43300") AnnotationAssertion( "239.98833") AnnotationAssertion( "CN(C)C(=S)SSC(=S)N(C)C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137-26-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:137-26-8") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:137-26-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3601") AnnotationAssertion( "KEGG:C11160") AnnotationAssertion( "KEGG:D06114") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14587840") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1842585") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20940038") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3055654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3176026") AnnotationAssertion( "PPDB:642") AnnotationAssertion(Annotation( "Alan Wood's Pesticides") "Pesticides:thiram") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1725821") AnnotationAssertion( "Wikipedia:Thiram") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiram") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[disulfanediylbis(carbonothioylnitrilo)]tetramethane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Arasan") AnnotationAssertion(Annotation( "ChemIDplus") "Bis(dimethyl-thiocarbamoyl)-disulfid") AnnotationAssertion(Annotation( "Alan_Wood's_Pesticides") "N(1),N(1),N(3),N(3)-tetramethyl-2-dithioperoxy-1,3-dithiodicarbonic diamide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine)") AnnotationAssertion(Annotation( "ChemIDplus") "N,N-tetramethylthiuram disulfide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Nomersan") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Pomarsol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Rezifilm") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "TMTD") AnnotationAssertion(Annotation( "ChemIDplus") "Tetramethyl-thiram disulfid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tetramethylthioperoxydicarbonic diamide") AnnotationAssertion(Annotation( "ChEBI") "[Me2NC(S)S]2") AnnotationAssertion(Annotation( "ChemIDplus") "alpha,alpha'-dithiobis(dimethylthio)formamide") AnnotationAssertion(Annotation( "ChemIDplus") "bis((dimethylamino)carbonothioyl) disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "bis(dimethyl thiocarbamoyl)disulfide") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "bis(dimethylthiocarbamoyl) disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "disulfure de tetramethylthiourame") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylenethiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylthiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetramethylthiurane disulfide") AnnotationAssertion(Annotation( "ChemIDplus") "tetrathiuram disulfide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiram") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thirame") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiramum") AnnotationAssertion(Annotation( "ChEBI") "thiuram") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tiramo") AnnotationAssertion( "CHEBI:9495") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiram") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thalidomide) AnnotationAssertion( "A racemate comprising equimolar amounts of R- and S-thalidomide.") AnnotationAssertion( "0") AnnotationAssertion( "C13H10N2O4") AnnotationAssertion( "258.233") AnnotationAssertion( "258.06406") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-35-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:50-35-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:50-35-1") AnnotationAssertion( "DrugBank:DB01041") AnnotationAssertion( "HMDB:HMDB0015175") AnnotationAssertion( "KEGG:C07910") AnnotationAssertion( "KEGG:D00754") AnnotationAssertion( "LINCS:LSM-1914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11349879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11803357") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12724820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14689682") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17449064") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18925849") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21207098") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2694291") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8469046") AnnotationAssertion( "Patent:GB768821") AnnotationAssertion( "Patent:US2012142734") AnnotationAssertion( "Patent:WO2013100657") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:30233") AnnotationAssertion( "Wikipedia:Thalidomide") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thalidomide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-N-(2,6-dioxo-3-piperidyl)phthalimide") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") "1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline") AnnotationAssertion(Annotation( "ChemIDplus") "2,6-dioxo-3-phthalimidopiperidine") AnnotationAssertion(Annotation( "ChemIDplus") "3-phthalimidoglutarimide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Distaval") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "K-17") AnnotationAssertion(Annotation( "ChemIDplus") "N-(2,6-dioxo-3-piperidyl)phthalimide") AnnotationAssertion(Annotation( "ChemIDplus") "N-Phthalyl-glutaminsaeure-imid") AnnotationAssertion(Annotation( "ChemIDplus") "N-phthaloylglutamimide") AnnotationAssertion(Annotation( "ChemIDplus") "N-phthalylglutamic acid imide") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sedalis") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Softenon") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Talimol") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-(N-phthalimido)glutarimide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-N-phthalylglutaramide") AnnotationAssertion(Annotation( "ChemIDplus") "alpha-phthalimidoglutarimide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "talidomida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thalidomide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thalidomidum") AnnotationAssertion( "CHEBI:9513") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thalidomide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thapsigargin) AnnotationAssertion( "An organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations.") AnnotationAssertion( "0") AnnotationAssertion( "C34H50O12") AnnotationAssertion( "InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1") AnnotationAssertion( "IXFPJGBNCFXKPI-FSIHEZPISA-N") AnnotationAssertion( "650.75360") AnnotationAssertion( "650.33023") AnnotationAssertion( "[H][C@@]1(OC(=O)C(\\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC") AnnotationAssertion( "CHEBI:363811") AnnotationAssertion( "CHEBI:45970") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4649293") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:67526-95-8") AnnotationAssertion( "KEGG:C09561") AnnotationAssertion( "KNApSAcK:C00003375") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMPR0103410001") AnnotationAssertion( "PDBeChem:TG1") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10477042") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12410314") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16874404") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17825049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20357004") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24598360") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9014219") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4649293") AnnotationAssertion( "Wikipedia:Thapsigargin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thapsigargin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "Tg") AnnotationAssertion(Annotation( "ChEBI") "octanoic acid {3S-[3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(Z),9balpha]}-6-(acetoxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester") AnnotationAssertion(Annotation( "ChEBI") "thapsigargine") AnnotationAssertion( "CHEBI:9516") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thapsigargin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thebaine) AnnotationAssertion( "0") AnnotationAssertion( "C19H21NO3") AnnotationAssertion( "InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1") AnnotationAssertion( "FQXXSQDCDRQNQE-VMDGZTHMSA-N") AnnotationAssertion( "311.37498") AnnotationAssertion( "311.15214") AnnotationAssertion( "COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:48337") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6489807") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-37-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115-37-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-37-7") AnnotationAssertion( "KEGG:C06173") AnnotationAssertion( "KNApSAcK:C00001924") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20228795") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thebaine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan") AnnotationAssertion(Annotation( "ChemIDplus") "3-O-methyl-oripavin") AnnotationAssertion(Annotation( "ChemIDplus") "4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien") AnnotationAssertion(Annotation( "ChemIDplus") "paramorphine") AnnotationAssertion( "CHEBI:9519") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thebaine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester) AnnotationAssertion( "0") AnnotationAssertion( "C19H32N2O2") AnnotationAssertion( "InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3") AnnotationAssertion( "RYOOHIUJEJZCFT-UHFFFAOYSA-N") AnnotationAssertion( "320.470") AnnotationAssertion( "320.24638") AnnotationAssertion( "CCN(CC)CCNC(C1=CC=CC=C1)C(=O)OCCC(C)C") AnnotationAssertion(Annotation( "DrugCentral") "CAS:54-30-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:472") AnnotationAssertion( "LINCS:LSM-6513") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "acamylophenine") AnnotationAssertion(Annotation( "DrugCentral") "acamylophenine hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "camylofin dihydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "camylofin hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "camylofine") AnnotationAssertion(Annotation( "DrugCentral") "camylofine chlorhydrate") AnnotationAssertion( "CHEBI:95216") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-[2-(diethylamino)ethylamino]-2-phenylacetic acid 3-methylbutyl ester") SubClassOf( ) # Class: (baricitinib) AnnotationAssertion( "A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a 1-[3-(cyanomethyl)-1-(ethanesulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl group at position 5. It is an FDA approved selective Janus Kinase 1 and 2 (JAK1 and JAK2) inhibitor used for the treatment of rheumatoid arthritis.") AnnotationAssertion( "0") AnnotationAssertion( "C16H17N7O2S") AnnotationAssertion( "InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)") AnnotationAssertion( "XUZMWHLSFXCVMG-UHFFFAOYSA-N") AnnotationAssertion( "371.420") AnnotationAssertion( "371.11644") AnnotationAssertion( "CCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1187594-09-7") AnnotationAssertion( "Chemspider:26373084") AnnotationAssertion( "DrugBank:DB11817") AnnotationAssertion( "HMDB:HMDB0248873") AnnotationAssertion( "KEGG:D10308") AnnotationAssertion( "LINCS:LSM-6709") AnnotationAssertion( "PDBeChem:3JW") AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC8606629") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26853940") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27910962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30036348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30871014") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30907116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32856090") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33451175") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33456084") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33502499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33870531") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33961266") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34110416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34195587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34237007") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34247230") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34250455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34321249") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34358107") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34379541") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34393789") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34424311") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34468689") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34501467") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34553429") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34647989") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34747511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34785883") AnnotationAssertion( "Wikipedia:Baricitinib") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "{1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-azetidineacetonitrile") AnnotationAssertion(Annotation( "ChEBI") "2-(3-(4-(3H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-1-(ethylsulfonyl)azetidin-3-yl)acetonitrile") AnnotationAssertion(Annotation( "ChemIDplus") "INCB 028050") AnnotationAssertion(Annotation( "DrugBank") "INCB-028050") AnnotationAssertion(Annotation( "ChemIDplus") "INCB028050") AnnotationAssertion(Annotation( "ChemIDplus") "LY 3009104") AnnotationAssertion(Annotation( "DrugBank") "LY-3009104") AnnotationAssertion(Annotation( "ChemIDplus") "LY3009104") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Olumiant") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baricitinib") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "baricitinibum") AnnotationAssertion( "CHEBI:95341") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "baricitinib") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiethylperazine) AnnotationAssertion( "A member of the class of phenothiazines that is perazine substituted by a ethylsulfanyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C22H29N3S2") AnnotationAssertion( "InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3") AnnotationAssertion( "XCTYLCDETUVOIP-UHFFFAOYSA-N") AnnotationAssertion( "399.61788") AnnotationAssertion( "399.18029") AnnotationAssertion( "CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:52127") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1420-55-9") AnnotationAssertion( "DrugBank:DB00372") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2630") AnnotationAssertion( "HMDB:HMDB0014516") AnnotationAssertion( "KEGG:C07132") AnnotationAssertion( "KEGG:D02354") AnnotationAssertion( "LINCS:LSM-3556") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15469457") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23243946") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:52127") AnnotationAssertion( "Wikipedia:Thiethylperazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiethylperazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "2-(ethylthio)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ethylthioperazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "thiethylperazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "thiethylperazinum") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tietilperazina") AnnotationAssertion( "CHEBI:9544") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thiethylperazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thimerosal) AnnotationAssertion( "An alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent.") AnnotationAssertion( "0") AnnotationAssertion( "C9H9HgNaO2S") AnnotationAssertion( "C9H9HgO2S.Na") AnnotationAssertion( "InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2") AnnotationAssertion( "RTKIYNMVFMVABJ-UHFFFAOYSA-L") AnnotationAssertion( "404.81233") AnnotationAssertion( "405.99274") AnnotationAssertion( "[Na+].CC[Hg]Sc1ccccc1C([O-])=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8169555") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:54-64-8") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:1677155") AnnotationAssertion( "KEGG:D00864") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18837732") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21616561") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21785120") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22015977") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22366633") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22658806") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22811707") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23145070") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23223227") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23282150") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23401210") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23554557") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23843785") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23949514") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23965928") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23992327") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25042713") AnnotationAssertion( "PPDB:3062") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8169555") AnnotationAssertion( "VSDB:3062") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thimerosal") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Merthiolate") AnnotationAssertion(Annotation( "ChemIDplus") "Thiomersal") AnnotationAssertion(Annotation( "ChemIDplus") "[(o-carboxyphenyl)thio]ethylmercury sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "ethyl(2-mercaptobenzoato-S)mercury sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "ethylmercurithiosalicylate sodium") AnnotationAssertion(Annotation( "ChEBI") "ethylmercurithiosalicylic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "mercurothiolate") AnnotationAssertion(Annotation( "ChemIDplus") "o-(ethylmercurithio)benzoic acid sodium salt") AnnotationAssertion(Annotation( "ChemIDplus") "sodium ethylmercurithiosalicylate") AnnotationAssertion(Annotation( "ChEBI") "sodium merthiolate") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "thiomersal") AnnotationAssertion(Annotation( "ChemIDplus") "thiomersalate") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thiomersalum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiomersal") AnnotationAssertion( "CHEBI:9546") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thimerosal") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (thioridazine) AnnotationAssertion( "A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2S2") AnnotationAssertion( "InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3") AnnotationAssertion( "KLBQZWRITKRQQV-UHFFFAOYSA-N") AnnotationAssertion( "370.57500") AnnotationAssertion( "370.15374") AnnotationAssertion( "CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:94457") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:50-52-2") AnnotationAssertion( "DrugBank:DB00679") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2637") AnnotationAssertion( "HMDB:HMDB0014817") AnnotationAssertion( "KEGG:D00373") AnnotationAssertion( "LINCS:LSM-1863") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10796547") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11686961") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17764469") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17876580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19747949") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20825390") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26956010") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27023487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27068340") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9352572") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:94457") AnnotationAssertion( "Wikipedia:Thioridazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mallorol") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Malloryl") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Meleril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mellaril") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Mellaril-S") AnnotationAssertion(Annotation( "IUPHAR") Annotation( ) "Mellerets") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Mellerette") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Melleril") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Orsanil") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Sonapax") AnnotationAssertion(Annotation( "DrugBank") "Thioridazin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thioridazine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "thioridazinum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tioridazina") AnnotationAssertion( "CHEBI:9566") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "thioridazine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Thiotepa) AnnotationAssertion( "0") AnnotationAssertion( "C6H12N3PS") AnnotationAssertion( "InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2") AnnotationAssertion( "FOCVUCIESVLUNU-UHFFFAOYSA-N") AnnotationAssertion( "189.220") AnnotationAssertion( "189.04896") AnnotationAssertion( "S=P(N1CC1)(N1CC1)N1CC1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-24-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2638") AnnotationAssertion( "HMDB:HMDB0015576") AnnotationAssertion( "KEGG:C07641") AnnotationAssertion( "KEGG:D00583") AnnotationAssertion( "LINCS:LSM-2194") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiotepa") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "oncotepa") AnnotationAssertion(Annotation( "DrugCentral") "phosphorothioic acid triethylenetriamide") AnnotationAssertion(Annotation( "DrugCentral") "tepadina") AnnotationAssertion(Annotation( "DrugCentral") "tespamin") AnnotationAssertion(Annotation( "DrugCentral") "tespamine") AnnotationAssertion(Annotation( "DrugCentral") "thio-tepa") AnnotationAssertion(Annotation( "DrugCentral") "thiophosphamide") AnnotationAssertion(Annotation( "DrugCentral") "triethylenethiophosphortriamide") AnnotationAssertion( "CHEBI:9570") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Thiotepa") SubClassOf( ) # Class: (Thiothixene) AnnotationAssertion( "0") AnnotationAssertion( "C23H29N3O2S2") AnnotationAssertion( "InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-") AnnotationAssertion( "GFBKORZTTCHDGY-UWVJOHFNSA-N") AnnotationAssertion( "443.628") AnnotationAssertion( "443.17012") AnnotationAssertion( "CN(C)S(=O)(=O)C1=CC\\2=C(SC3=CC=CC=C3/C2=C/CCN4CCN(C)CC4)C=C1") AnnotationAssertion(Annotation( "DrugCentral") "CAS:3313-26-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:5591-45-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2639") AnnotationAssertion( "HMDB:HMDB0015560") AnnotationAssertion( "KEGG:D00374") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thiothixene") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Navane (TN)") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tiotixene") AnnotationAssertion(Annotation( "DrugCentral") "cis-Thiothixene") AnnotationAssertion(Annotation( "DrugCentral") "thiothixene HCl") AnnotationAssertion(Annotation( "DrugCentral") "thiothixene hydrochloride") AnnotationAssertion( "CHEBI:9571") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Thiothixene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Thrombin) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-04-4") AnnotationAssertion( "KEGG:C00752") AnnotationAssertion( "KEGG:D00090") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Thrombin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:9574") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Thrombin") SubClassOf( ) # Class: (tiagabine) AnnotationAssertion( "A piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy.") AnnotationAssertion( "0") AnnotationAssertion( "C20H25NO2S2") AnnotationAssertion( "InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1") AnnotationAssertion( "PBJUNZJWGZTSKL-MRXNPFEDSA-N") AnnotationAssertion( "375.54800") AnnotationAssertion( "375.13267") AnnotationAssertion( "Cc1ccsc1C(=CCCN1CCC[C@H](C1)C(O)=O)c1sccc1C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115103-54-3") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115103-54-3") AnnotationAssertion( "DrugBank:DB00906") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2648") AnnotationAssertion( "HMDB:HMDB0015042") AnnotationAssertion( "KEGG:C07503") AnnotationAssertion( "KEGG:D08588") AnnotationAssertion( "LINCS:LSM-5700") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10530690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22592677") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23770680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23997364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24440890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24500879") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25663257") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9097364") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9449883") AnnotationAssertion( "Patent:US5010090") AnnotationAssertion( "Patent:WO8700171") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6375354") AnnotationAssertion( "Wikipedia:Tiagabine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R)-1-[4,4-bis(3-methyl-2-thienyl)but-3-en-1-yl]piperidine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(-)-(R)-1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(-)-(R)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid") AnnotationAssertion(Annotation( "ChEBI") "(R)-(-)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]nipecotic acid") AnnotationAssertion(Annotation( "ChemIDplus") "(R)-tiagabine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiagabina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiagabine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tiagabine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tiagabinum") AnnotationAssertion( "CHEBI:9586") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiagabine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ticarcillin) AnnotationAssertion( "A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group.") AnnotationAssertion( "0") AnnotationAssertion( "C15H16N2O6S2") AnnotationAssertion( "InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1") AnnotationAssertion( "OHKOGUYZJXTSFX-KZFFXBSXSA-N") AnnotationAssertion( "384.42700") AnnotationAssertion( "384.04498") AnnotationAssertion( "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c1ccsc1)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6009447") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:34787-01-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:34787-01-4") AnnotationAssertion( "DrugBank:DB01607") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2656") AnnotationAssertion( "KEGG:C07139") AnnotationAssertion( "KEGG:D08593") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12569987") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1384868") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23775821") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24369293") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29017833") AnnotationAssertion( "Patent:BE646991") AnnotationAssertion( "Patent:US3282926") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:6009447") AnnotationAssertion( "Wikipedia:Ticarcillin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid") AnnotationAssertion(Annotation( "Patent") "alpha-carboxy-3-thienylmethylpenicillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticarcilina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticarcillin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticarcilline") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticarcillinum") AnnotationAssertion( "CHEBI:9587") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ticarcillin") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (ticlopidine) AnnotationAssertion( "A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C14H14ClNS") AnnotationAssertion( "InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2") AnnotationAssertion( "PHWBOXQYWZNQIN-UHFFFAOYSA-N") AnnotationAssertion( "263.78600") AnnotationAssertion( "263.05355") AnnotationAssertion( "Clc1ccccc1CN1CCc2sccc2C1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:55142-85-3") AnnotationAssertion( "DrugBank:DB00208") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2657") AnnotationAssertion( "KEGG:C07140") AnnotationAssertion( "KEGG:D08594") AnnotationAssertion( "LINCS:LSM-1986") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19180126") AnnotationAssertion( "Patent:DE2404308") AnnotationAssertion( "Patent:US4051141") AnnotationAssertion( "Patent:US4127580") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1216802") AnnotationAssertion( "Wikipedia:Ticlopidine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticlopidina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticlopidine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "ticlopidine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "ticlopidinum") AnnotationAssertion( "CHEBI:9588") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ticlopidine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tiludronic acid) AnnotationAssertion( "0") AnnotationAssertion( "C7H9ClO6P2S") AnnotationAssertion( "InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)") AnnotationAssertion( "DKJJVAGXPKPDRL-UHFFFAOYSA-N") AnnotationAssertion( "318.610") AnnotationAssertion( "317.92836") AnnotationAssertion( "OP(O)(=O)C(Sc1ccc(Cl)cc1)P(O)(O)=O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89987-06-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2666") AnnotationAssertion( "HMDB:HMDB0015265") AnnotationAssertion( "KEGG:C08141") AnnotationAssertion( "KEGG:D08599") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tiludronic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tiludronate") AnnotationAssertion(Annotation( "DrugCentral") "tiludronate disodium") AnnotationAssertion( "CHEBI:9598") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tiludronic acid") SubClassOf( ) # Class: (tioconazole) AnnotationAssertion( "A racemate comprising equimolar amounts of (R)- and (S)-tioconazole.") AnnotationAssertion( "0") AnnotationAssertion( "C16H13Cl3N2OS") AnnotationAssertion( "387.71100") AnnotationAssertion( "385.98142") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:65899-73-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:65899-73-2") AnnotationAssertion( "DrugBank:DB01007") AnnotationAssertion( "HMDB:HMDB0015142") AnnotationAssertion( "KEGG:C08082") AnnotationAssertion( "KEGG:D00890") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1387056") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22530916") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23318162") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23716264") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24625577") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2693142") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3331369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3607817") AnnotationAssertion(Annotation( "Europe PMC") "PMID:464592") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6097174") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8359005") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8733370") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:573867") AnnotationAssertion( "Wikipedia:Tioconazole") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChEBI") "(+-)-tioconazole") AnnotationAssertion(Annotation( "ChEBI") "(RS)-tioconazole") AnnotationAssertion(Annotation( "ChemIDplus") "1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole") AnnotationAssertion(Annotation( "ChemIDplus") "UK 20349") AnnotationAssertion(Annotation( "ChemIDplus") "UK-20,349") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Vagistat-1") AnnotationAssertion(Annotation( "ChEBI") "rac-tioconazole") AnnotationAssertion(Annotation( "ChEBI") "racemic tioconazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tioconazol") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tioconazole") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tioconazole") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tioconazolum") AnnotationAssertion( "CHEBI:9604") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tioconazole") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tirofiban) AnnotationAssertion( "A member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C22H36N2O5S") AnnotationAssertion( "InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1") AnnotationAssertion( "COKMIXFXJJXBQG-NRFANRHFSA-N") AnnotationAssertion( "440.59700") AnnotationAssertion( "440.23449") AnnotationAssertion( "CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O") AnnotationAssertion( "CHEBI:40602") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:6182267") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:144494-65-5") AnnotationAssertion( "DrugBank:DB00775") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2680") AnnotationAssertion( "KEGG:C07965") AnnotationAssertion( "KEGG:D08607") AnnotationAssertion( "PDBeChem:AGG") AnnotationAssertion( "Patent:EP478363") AnnotationAssertion( "Patent:US5292756") AnnotationAssertion( "Wikipedia:Tirofiban") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tirofiban") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid") AnnotationAssertion(Annotation( "ChemIDplus") "N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tirofiban") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "tirofibanum") AnnotationAssertion( "CHEBI:9605") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tirofiban") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tocainide) AnnotationAssertion( "A monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic.") AnnotationAssertion( "0") AnnotationAssertion( "C11H16N2O") AnnotationAssertion( "InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)") AnnotationAssertion( "BUJAGSGYPOAWEI-UHFFFAOYSA-N") AnnotationAssertion( "192.25750") AnnotationAssertion( "192.12626") AnnotationAssertion( "CC(N)C(=O)Nc1c(C)cccc1C") AnnotationAssertion( "CHEBI:106722") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2416564") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:41708-72-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:41708-72-9") AnnotationAssertion( "DrugBank:DB01056") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2686") AnnotationAssertion( "KEGG:C07142") AnnotationAssertion( "KEGG:D06172") AnnotationAssertion( "LINCS:LSM-1909") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12543515") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9989796") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2416564") AnnotationAssertion( "Wikipedia:Tocainide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(2,6-dimethylphenyl)alaninamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-2',6'-propionoxylidide") AnnotationAssertion(Annotation( "ChemIDplus") "2-Amino-N-(2,6-dimethylphenyl)propionamid") AnnotationAssertion(Annotation( "ChEBI") "2-amino-N-(2,6-dimethylphenyl)propanamide") AnnotationAssertion(Annotation( "ChemIDplus") "Alanyl-2,6-xylidide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tocainida") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tocainide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "tocainidum") AnnotationAssertion( "CHEBI:9611") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tocainide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolazamide) AnnotationAssertion( "An N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus.") AnnotationAssertion( "0") AnnotationAssertion( "C14H21N3O3S") AnnotationAssertion( "InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)") AnnotationAssertion( "OUDSBRTVNLOZBN-UHFFFAOYSA-N") AnnotationAssertion( "311.40000") AnnotationAssertion( "311.13036") AnnotationAssertion( "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1156-19-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1156-19-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:1156-19-0") AnnotationAssertion( "DrugBank:DB00839") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2694") AnnotationAssertion( "HMDB:HMDB0014977") AnnotationAssertion( "KEGG:D00379") AnnotationAssertion( "LINCS:LSM-2699") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15901207") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8237731") AnnotationAssertion( "Patent:GB887886") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1323565") AnnotationAssertion( "Wikipedia:Tolazamide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(azepan-1-ylcarbamoyl)-4-methylbenzenesulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-(hexahydro-1-azepinyl)-3-p-tolylsulfonylurea") AnnotationAssertion(Annotation( "ChemIDplus") "1-(hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "4-(p-tolylsulfonyl)-1,1-hexamethylenesemicarbazide") AnnotationAssertion(Annotation( "ChemIDplus") "BRN 1323565") AnnotationAssertion(Annotation( "ChemIDplus") "CCRIS 591") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Diabewas") AnnotationAssertion(Annotation( "ChemIDplus") "EINECS 214-588-3") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-toluenesulfonyl)-N'-hexamethyleniminourea") AnnotationAssertion(Annotation( "ChemIDplus") "N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Norglycin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tolinase") AnnotationAssertion(Annotation( "ChemIDplus") "U 17835") AnnotationAssertion(Annotation( "ChemIDplus") "U-17835") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolazamida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolazamide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolazamidum") AnnotationAssertion( "CHEBI:9613") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolazamide") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolnaftate) AnnotationAssertion( "A monothiocarbamic ester that is the methyl(3-tolyl)carbamothioate ester of 2-naphthol. A synthetic anti-fungal agent used to treat jock itch, athlete's foot and ringworm.") AnnotationAssertion( "0") AnnotationAssertion( "C19H17NOS") AnnotationAssertion( "InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3") AnnotationAssertion( "FUSNMLFNXJSCDI-UHFFFAOYSA-N") AnnotationAssertion( "307.40900") AnnotationAssertion( "307.10309") AnnotationAssertion( "CN(C(=S)Oc1ccc2ccccc2c1)c1cccc(C)c1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:2398-96-1") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:2398-96-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:2398-96-1") AnnotationAssertion( "DrugBank:DB00525") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3617") AnnotationAssertion( "HMDB:HMDB0005005") AnnotationAssertion( "KEGG:D00381") AnnotationAssertion( "LINCS:LSM-5554") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20347664") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2061794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20635527") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21565546") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22125963") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24706116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3509341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:4568708") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5319027") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5705341") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5745067") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5847820") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5856396") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5952516") AnnotationAssertion(Annotation( "Europe PMC") "PMID:697362") AnnotationAssertion( "Patent:US2010035939") AnnotationAssertion( "Patent:WO2010037089") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2752620") AnnotationAssertion( "Wikipedia:Tolnaftate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "O-2-naphthyl methyl(3-methylphenyl)carbamothioate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "2-Naphthyl N-methyl-N-(3-tolyl)thionocarbamate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Methyl (3-methylphenyl)carbamothioic acid O-2-naphthalenyl ester") AnnotationAssertion(Annotation( "HMDB") "N-methyl-N-(3-methylphenyl)-1-(naphthalen-2-yloxy)methanethioamide") AnnotationAssertion(Annotation( "ChemIDplus") "O-2-Naphthyl m,N-dimethylthiocarbanilate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Separin") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tinactin") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tolnaphthate") AnnotationAssertion(Annotation( "ChemIDplus") "m,N-Dimethylthiocarbanilic acid O-2-naphthyl ester") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tolnaftate") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolnaftate") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tolnaftato") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tolnaftatum") AnnotationAssertion( "CHEBI:9620") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolnaftate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tolterodine) AnnotationAssertion( "0") AnnotationAssertion( "C22H31NO") AnnotationAssertion( "InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1") AnnotationAssertion( "OOGJQPCLVADCPB-HXUWFJFHSA-N") AnnotationAssertion( "325.48760") AnnotationAssertion( "325.24056") AnnotationAssertion( "CC(C)N(CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:8070733") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124937-51-5") AnnotationAssertion( "DrugBank:DB01036") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2705") AnnotationAssertion( "KEGG:C07750") AnnotationAssertion( "KEGG:D00646") AnnotationAssertion( "LINCS:LSM-5645") AnnotationAssertion( "Patent:EP325571") AnnotationAssertion( "Patent:US5382600") AnnotationAssertion( "Wikipedia:Tolterodine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tolterodine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Tolterodine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolterodina") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolterodine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tolterodinum") AnnotationAssertion( "CHEBI:9622") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tolterodine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (toremifene) AnnotationAssertion( "0") AnnotationAssertion( "C26H28ClNO") AnnotationAssertion( "InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-") AnnotationAssertion( "XFCLJVABOIYOMF-QPLCGJKRSA-N") AnnotationAssertion( "405.95936") AnnotationAssertion( "405.18594") AnnotationAssertion( "CN(C)CCOc1ccc(cc1)C(\\c1ccccc1)=C(\\CCCl)c1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:89778-26-7") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:89778-26-7") AnnotationAssertion( "DrugBank:DB00539") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2709") AnnotationAssertion( "KEGG:C08166") AnnotationAssertion( "KEGG:D08620") AnnotationAssertion( "Patent:EP95875") AnnotationAssertion( "Patent:US4696949") AnnotationAssertion( "Wikipedia:Toremifene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "toremifene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "toremifeno") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "toremifenum") AnnotationAssertion( "CHEBI:9635") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "toremifene") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (torasemide) AnnotationAssertion( "An N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure.") AnnotationAssertion( "0") AnnotationAssertion( "C16H20N4O3S") AnnotationAssertion( "InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)") AnnotationAssertion( "NGBFQHCMQULJNZ-UHFFFAOYSA-N") AnnotationAssertion( "348.420") AnnotationAssertion( "348.12561") AnnotationAssertion( "C=1(C(NC=2C=C(C=CC2)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:56211-40-6") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:56211-40-6") AnnotationAssertion( "DrugBank:DB00214") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2708") AnnotationAssertion( "HMDB:HMDB0014359") AnnotationAssertion( "KEGG:D00382") AnnotationAssertion( "LINCS:LSM-2662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21391491") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21906812") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22030290") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22364690") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22407343") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23013124") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23237447") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23792294") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23837587") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23877845") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24040049") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24243991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24367917") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24432564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24554915") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28891228") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29488197") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30649675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30827731") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31124957") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31436024") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31699358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:31809955") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32098657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32302808") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32411731") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:498515") AnnotationAssertion( "Wikipedia:Torasemide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-(3-methylanilino)-N-(propan-2-ylcarbamoyl)pyridine-3-sulfonamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1-isopropyl-3-((4-m-toluidino-3-pyridyl)sulfonyl)urea") AnnotationAssertion(Annotation( "ChemIDplus") "AC 4464") AnnotationAssertion(Annotation( "DrugBank") "AC-4464") AnnotationAssertion(Annotation( "ChemIDplus") "AC4464") AnnotationAssertion(Annotation( "ChemIDplus") "BM 02015") AnnotationAssertion(Annotation( "DrugBank") "BM-02.015") AnnotationAssertion(Annotation( "DrugBank") "BM-02015") AnnotationAssertion(Annotation( "ChemIDplus") "BM02.015") AnnotationAssertion(Annotation( "ChEBI") "BM02015") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Demadex") AnnotationAssertion(Annotation( "ChemIDplus") "JDL 464") AnnotationAssertion(Annotation( "ChEBI") "JDL-464") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Luprac") AnnotationAssertion(Annotation( "ChemIDplus") "N-(((1-methylethyl)amino)carbonyl)-4-((3-methylphenyl)amino)-3-pyridinesulfonamide") AnnotationAssertion(Annotation( "IUPAC") "N-(isopropylcarbamoyl)-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide") AnnotationAssertion(Annotation( "IUPAC") "N-[(propan-2-yl)carbamoyl]-4-[(3-methylphenyl)amino]pyridine-3-sulfonamide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Torem") AnnotationAssertion(Annotation( "KEGG_DRUG") "Torsemide") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Unat") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "torasemida") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "torasemide") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "torasemidum") AnnotationAssertion( "CHEBI:9637") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "torasemide") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tramadol) AnnotationAssertion( "A racemate consisting of equal amounts of (R,R)- and (S,S)-tramadol. A centrally acting synthetic opioid analgesic, used (as the hydrochloride salt) to treat moderately severe pain. The (R,R)-enantiomer exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer. Originally developed by Gruenenthal GmbH and launched in 1977, it was subsequently isolated from the root bark of the South African tree Nauclea latifolia.") AnnotationAssertion( "0") AnnotationAssertion( "C16H25NO2") AnnotationAssertion( "263.37520") AnnotationAssertion( "263.18853") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:27203-92-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:27203-92-5") AnnotationAssertion( "DrugBank:DB00193") AnnotationAssertion( "HMDB:HMDB0014339") AnnotationAssertion( "KEGG:C07153") AnnotationAssertion( "KEGG:D08623") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22674657") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22943675") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22964800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23031839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23061925") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23095734") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23098678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23099620") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23102445") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23145962") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23292128") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23328338") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23433451") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23543914") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23668411") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23755929") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23756535") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23773348") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23822079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23825758") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23840975") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23843224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23872384") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23907474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23962470") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24014188") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25219922") AnnotationAssertion( "Patent:GB997399") AnnotationAssertion( "Patent:US3652589") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2943832") AnnotationAssertion( "Wikipedia:Tramadol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol") AnnotationAssertion(Annotation( "ChEBI") "CG-315E") AnnotationAssertion(Annotation( "ChEBI") "E-265") AnnotationAssertion(Annotation( "ChEBI") "U-26225A") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "tramadol") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tramadolum") AnnotationAssertion( "CHEBI:9648") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tramadol") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trandolapril) AnnotationAssertion( "A heterobicylic compound that is (2S,3aR,7aS)-1-[(2S)-2-aminopropanoyl]octahydro-1H-indole-2-carboxylic acid in which the hydrogen of the amino group is substituted by a (2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl group. It is a angiotensin-converting enzyme inhibitor and a prodrug used for the treatment of hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C24H34N2O5") AnnotationAssertion( "InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1") AnnotationAssertion( "VXFJYXUZANRPDJ-WTNASJBWSA-N") AnnotationAssertion( "430.545") AnnotationAssertion( "430.24677") AnnotationAssertion( "[H][C@@]12C[C@H](N(C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC)[C@@]1([H])CCCC2)C(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:87679-37-6") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:87679-37-6") AnnotationAssertion( "Chemspider:4588590") AnnotationAssertion( "DrugBank:DB00519") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2712") AnnotationAssertion( "HMDB:HMDB0014660") AnnotationAssertion( "KEGG:D00383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1648489") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19337528") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22247843") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23784370") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24835355") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25802524") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25864194") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26915813") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27215243") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29319234") AnnotationAssertion(Annotation( "Europe PMC") "PMID:32964020") AnnotationAssertion(Annotation( "Europe PMC") "PMID:33660934") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3383998") AnnotationAssertion(Annotation( "Europe PMC") "PMID:34172790") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8515499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8515500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8515501") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8515502") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8515504") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9770740") AnnotationAssertion( "Patent:KR20080046630") AnnotationAssertion( "Patent:WO2006014916") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8655766") AnnotationAssertion( "Wikipedia:Trandolapril") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,3aR,7aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,3aR,7aS)-1-((S)-N-((S)-1-carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid, 1-ethyl ester") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Gopten") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Mavik") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Odrik") AnnotationAssertion(Annotation( "ChemIDplus") "RU 44570") AnnotationAssertion(Annotation( "ChEBI") "RU-44570") AnnotationAssertion(Annotation( "ChEBI") "RU44570") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trandolapril") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trandolaprilum") AnnotationAssertion( "CHEBI:9649") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trandolapril") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tranylcypromine) AnnotationAssertion( "A racemate comprising equal amounts of (1R,2S)- and (1S,2R)-2-phenylcyclopropan-1-amine. An irreversible monoamine oxidase inhibitor that is used as an antidepressant (INN tranylcypromine).") AnnotationAssertion( "CHEBI:39677") AnnotationAssertion( "CHEBI:46075") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:155-09-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:155-09-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:155-09-9") AnnotationAssertion( "DrugBank:DB00752") AnnotationAssertion( "HMDB:HMDB0014890") AnnotationAssertion( "KEGG:C07155") AnnotationAssertion( "KEGG:D08625") AnnotationAssertion( "MetaCyc:CPD-17677") AnnotationAssertion( "PDBeChem:TPA") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11181487") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12495786") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13948833") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15049511") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18974922") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20148560") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26257022") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26302763") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26348077") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26479223") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26748182") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26917855") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7236991") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7511710") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7531152") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7675827") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7776254") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8831798") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9049597") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9829163") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3195803") AnnotationAssertion( "Wikipedia:Tranylcypromine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tranylcypromine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-(1R,2S)-2-phenylcyclopropan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "(+-)-trans-2-phenylcyclopropylamine") AnnotationAssertion(Annotation( "ChEBI") "(1R*,2S*)-2-phenylcyclopropan-1-amine") AnnotationAssertion(Annotation( "ChEBI") "DL-tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "Racemic Tranylcypromine") AnnotationAssertion(Annotation( "ChemIDplus") "SKF 385") AnnotationAssertion(Annotation( "ChemIDplus") "SKF Trans-385") AnnotationAssertion(Annotation( "DrugBank") "Transamine") AnnotationAssertion(Annotation( "DrugBank") "Tranylcypromin") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tranilcipromina") AnnotationAssertion(Annotation( "ChEBI") "trans-2-phenylcyclopropylamine") AnnotationAssertion(Annotation( "ChemIDplus") "trans-DL-2-Phenylcyclopropylamine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tranylcypromine") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "tranylcypromine") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "tranylcyprominum") AnnotationAssertion( "CHEBI:9652") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tranylcypromine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trazodone) AnnotationAssertion( "An N-arylpiperazine in which one nitrogen is substituted by a 3-chlorophenyl group, while the other is substituted by a 3-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C19H22ClN5O") AnnotationAssertion( "InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2") AnnotationAssertion( "PHLBKPHSAVXXEF-UHFFFAOYSA-N") AnnotationAssertion( "371.86400") AnnotationAssertion( "371.15129") AnnotationAssertion( "Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:628010") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:19794-93-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:19794-93-5") AnnotationAssertion( "DrugBank:DB00656") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2717") AnnotationAssertion( "KEGG:C07156") AnnotationAssertion( "KEGG:D08626") AnnotationAssertion( "LINCS:LSM-3580") AnnotationAssertion( "Patent:US3381009") AnnotationAssertion( "Wikipedia:Trazodone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trazodone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-(3-[4-(3-chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "trazodona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "trazodone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "trazodonum") AnnotationAssertion( "CHEBI:9654") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trazodone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triacetin) AnnotationAssertion( "A triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections.") AnnotationAssertion( "0") AnnotationAssertion( "C9H14O6") AnnotationAssertion( "InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3") AnnotationAssertion( "URAYPUMNDPQOKB-UHFFFAOYSA-N") AnnotationAssertion( "218.20390") AnnotationAssertion( "218.07904") AnnotationAssertion( "CC(=O)OCC(COC(C)=O)OC(C)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1792353") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:102-76-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:102-76-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3624") AnnotationAssertion( "HMDB:HMDB0029592") AnnotationAssertion( "KEGG:D00384") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMGL03012615") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14555416") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23293041") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23996800") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24574778") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1792353") AnnotationAssertion( "Wikipedia:Triacetin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "propane-1,2,3-triyl triacetate") AnnotationAssertion(Annotation( "UniProt") "triacetin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "HMDB") "1,2,3-Propanetriol triacetate") AnnotationAssertion(Annotation( "HMDB") "1,2,3-Propanetriyl triacetate") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2,3-triacetoxypropane") AnnotationAssertion(Annotation( "LIPID_MAPS") "1,2,3-triacetylglycerol") AnnotationAssertion(Annotation( "HMDB") "2-(Acetyloxy)-1-[(acetyloxy)methyl]ethyl acetate") AnnotationAssertion(Annotation( "ChEBI") "E 1518") AnnotationAssertion(Annotation( "ChEBI") "E-1518") AnnotationAssertion(Annotation( "ChEBI") "E1518") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Enzactin") AnnotationAssertion(Annotation( "ChemIDplus") "Glycerol triacetate") AnnotationAssertion(Annotation( "ChemIDplus") "Glyceryl triacetate") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Triacetyl glycerin") AnnotationAssertion(Annotation( "ChemIDplus") "Triacetyl glycerine") AnnotationAssertion(Annotation( "HMDB") "Triacetylglycerol") AnnotationAssertion(Annotation( "LIPID_MAPS") "glycerin triacetate") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "triacetin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triacetina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triacetine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triacetinum") AnnotationAssertion( "CHEBI:9661") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triacetin") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triamcinolone) AnnotationAssertion( "A C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections.") AnnotationAssertion( "0") AnnotationAssertion( "C21H27FO6") AnnotationAssertion( "InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1") AnnotationAssertion( "GFNANZIMVAIWHM-OBYCQNJPSA-N") AnnotationAssertion( "394.43390") AnnotationAssertion( "394.17917") AnnotationAssertion( "[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:124-94-7") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:124-94-7") AnnotationAssertion( "DrugBank:DB00620") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2725") AnnotationAssertion( "HMDB:HMDB0014758") AnnotationAssertion( "KEGG:D00385") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11583068") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15305946") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19668443") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22846803") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23151875") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23337526") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23370580") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23440982") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23449717") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23473287") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23562859") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7509503") AnnotationAssertion( "Patent:WO2005028495") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2341955") AnnotationAssertion( "Wikipedia:Triamcinolone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(11beta,16alpha)-9-fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "11beta,16alpha,17alpha,21-tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "9alpha-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "9alpha-fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione") AnnotationAssertion(Annotation( "ChemIDplus") "9alpha-fluoro-16alpha-hydroxyprednisolone") AnnotationAssertion(Annotation( "ChemIDplus") "Fluoxyprednisolone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "triamcinolona") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "triamcinolone") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "triamcinolone") AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "triamcinolonum") AnnotationAssertion( "CHEBI:9667") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triamcinolone") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triamterene) AnnotationAssertion( "Pteridine substituted at positions 2, 4 and 7 with amino groups and at position 6 with a phenyl group. A sodium channel blocker, it is used as a diuretic in the treatment of hypertension and oedema.") AnnotationAssertion( "0") AnnotationAssertion( "C12H11N7") AnnotationAssertion( "InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)") AnnotationAssertion( "FNYLWPVRPXGIIP-UHFFFAOYSA-N") AnnotationAssertion( "253.263") AnnotationAssertion( "253.10759") AnnotationAssertion( "C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N") AnnotationAssertion( "CHEBI:93604") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:396-01-0") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2728") AnnotationAssertion( "KEGG:D00386") AnnotationAssertion( "LINCS:LSM-4060") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26194642") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26385116") AnnotationAssertion(Annotation( "Europe PMC") "PMID:27913567") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28435224") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28588673") AnnotationAssertion( "Wikipedia:Triamterene") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-phenylpteridine-2,4,7-triamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triamterena") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triamterene") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triamterenum") AnnotationAssertion( "CHEBI:9671") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triamterene") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triazolam) AnnotationAssertion( "0") AnnotationAssertion( "C17H12Cl2N4") AnnotationAssertion( "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3") AnnotationAssertion( "JOFWLTCLBGQGBO-UHFFFAOYSA-N") AnnotationAssertion( "343.20954") AnnotationAssertion( "342.04390") AnnotationAssertion( "Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1226643") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:28911-01-5") AnnotationAssertion( "DrugBank:DB00897") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2729") AnnotationAssertion( "KEGG:D00387") AnnotationAssertion( "Wikipedia:Triazolam") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Halcion") AnnotationAssertion( "CHEBI:9674") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triazolam") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tricalcium bis(phosphate)) AnnotationAssertion( "0") AnnotationAssertion( "Ca3O8P2") AnnotationAssertion( "InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6") AnnotationAssertion( "QORWJWZARLRLPR-UHFFFAOYSA-H") AnnotationAssertion( "310.17672") AnnotationAssertion( "309.79461") AnnotationAssertion( "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7758-87-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7758-87-4") AnnotationAssertion( "KEGG:C08136") AnnotationAssertion( "KEGG:D00938") AnnotationAssertion( "PPDB:111") AnnotationAssertion( "Wikipedia:Calcium_phosphate") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "tricalcium bis(phosphate)") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPAC") "Ca3(PO4)2") AnnotationAssertion(Annotation( "ChemIDplus") "Calcigenol Simple") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Calcium phosphate tribasic") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Synthos") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tricalcium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium orthophosphate") AnnotationAssertion(Annotation( "ChemIDplus") "calcium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tertiary calcium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tribasic calcium phosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tricalcium diphosphate") AnnotationAssertion(Annotation( "ChemIDplus") "tricalcium orthophosphate") AnnotationAssertion( "CHEBI:9679") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tricalcium bis(phosphate)") SubClassOf( ) # Class: (trichlormethiazide) AnnotationAssertion( "A benzothiadiazine, hydrogenated at positions 2, 3 and 4 and substituted with an aminosulfonyl group at C-7, a chloro substituent at C-6 and a dichloromethyl group at C-3 and with S-1 as an S,S-dioxide. A sulfonamide antibiotic, it is used as a diuretic to treat oedema (including that associated with heart failure) and hypertension.") AnnotationAssertion( "0") AnnotationAssertion( "C8H8Cl3N3O4S2") AnnotationAssertion( "InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)") AnnotationAssertion( "LMJSLTNSBFUCMU-UHFFFAOYSA-N") AnnotationAssertion( "380.658") AnnotationAssertion( "378.90218") AnnotationAssertion( "C12=C(NC(C(Cl)Cl)NS1(=O)=O)C=C(Cl)C(=C2)S(N)(=O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:133-67-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:133-67-5") AnnotationAssertion( "DrugBank:DB01021") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2733") AnnotationAssertion( "KEGG:C07767") AnnotationAssertion( "KEGG:D00658") AnnotationAssertion( "LINCS:LSM-4383") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21605415") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24678944") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25692026") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25938807") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28089902") AnnotationAssertion(Annotation( "Europe PMC") "PMID:28166217") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29438107") AnnotationAssertion( "Wikipedia:Trichlormethiazide") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "hydrotrichlorothiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trichlormethiazide") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "trichlormethiazidum") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "triclormetiazida") AnnotationAssertion( "CHEBI:9683") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trichlormethiazide") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Triclofos) AnnotationAssertion( "C2H4Cl3O4P") AnnotationAssertion( "InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)") AnnotationAssertion( "YYQRGCZGSFRBAM-UHFFFAOYSA-N") AnnotationAssertion( "OP(O)(=O)OCC(Cl)(Cl)Cl") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:306-52-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2735") AnnotationAssertion( "KEGG:C07165") AnnotationAssertion( "KEGG:D08634") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Triclofos") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "trichlophos") AnnotationAssertion(Annotation( "DrugCentral") "trichloroethyl dihydrogen phosphate") AnnotationAssertion(Annotation( "DrugCentral") "trichloroethyl phosphate") AnnotationAssertion(Annotation( "DrugCentral") "triclofos sodium") AnnotationAssertion( "CHEBI:9695") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Triclofos") SubClassOf( ) # Class: (tridihexethyl) AnnotationAssertion( "+1") AnnotationAssertion( "C21H36NO") AnnotationAssertion( "InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1") AnnotationAssertion( "NPRHVSBSZMAEIN-UHFFFAOYSA-N") AnnotationAssertion( "318.51668") AnnotationAssertion( "318.27914") AnnotationAssertion( "CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3911680") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:60-49-1") AnnotationAssertion( "DrugBank:DB00505") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2737") AnnotationAssertion( "KEGG:C07861") AnnotationAssertion( "LINCS:LSM-4996") AnnotationAssertion( "Wikipedia:Tridihexethyl") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-cyclohexyl-N,N,N-triethyl-3-hydroxy-3-phenylpropan-1-aminium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tridihexethyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Propethonum") AnnotationAssertion( "CHEBI:9701") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tridihexethyl") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (triflupromazine) AnnotationAssertion( "A member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position.") AnnotationAssertion( "0") AnnotationAssertion( "C18H19F3N2S") AnnotationAssertion( "InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3") AnnotationAssertion( "XSCGXQMFQXDFCW-UHFFFAOYSA-N") AnnotationAssertion( "352.41700") AnnotationAssertion( "352.12210") AnnotationAssertion( "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:335308") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:146-54-3") AnnotationAssertion( "DrugBank:DB00508") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2742") AnnotationAssertion( "HMDB:HMDB0014650") AnnotationAssertion( "KEGG:D00390") AnnotationAssertion( "LINCS:LSM-3421") AnnotationAssertion(Annotation( "Europe PMC") "PMID:1650428") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24959397") AnnotationAssertion( "Patent:GB813861") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:335308") AnnotationAssertion( "Wikipedia:Triflupromazine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-(Trifluoromethyl)promazine") AnnotationAssertion(Annotation( "ChemIDplus") "2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine") AnnotationAssertion(Annotation( "ChEBI") "trifluopromazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "triflupromazina") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "triflupromazine") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "triflupromazinum") AnnotationAssertion( "CHEBI:9711") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "triflupromazine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Trihexyphenidyl) AnnotationAssertion( "0") AnnotationAssertion( "C20H31NO") AnnotationAssertion( "InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2") AnnotationAssertion( "HWHLPVGTWGOCJO-UHFFFAOYSA-N") AnnotationAssertion( "301.467") AnnotationAssertion( "301.24056") AnnotationAssertion( "OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:144-11-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2745") AnnotationAssertion( "HMDB:HMDB0014520") AnnotationAssertion( "KEGG:C07171") AnnotationAssertion( "KEGG:D08638") AnnotationAssertion( "LINCS:LSM-5060") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trihexyphenidyl") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "benzhexol") AnnotationAssertion(Annotation( "DrugCentral") "benzhexol HCl") AnnotationAssertion(Annotation( "DrugCentral") "benzhexol hydrochloride") AnnotationAssertion(Annotation( "DrugCentral") "trihexyphenidyl HCl") AnnotationAssertion(Annotation( "DrugCentral") "trihexyphenidyl hydrochloride") AnnotationAssertion( "CHEBI:9720") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trihexyphenidyl") SubClassOf( ) # Class: (Trimeprazine) AnnotationAssertion( "0") AnnotationAssertion( "C18H22N2S") AnnotationAssertion( "InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3") AnnotationAssertion( "ZZHLYYDVIOPZBE-UHFFFAOYSA-N") AnnotationAssertion( "298.447") AnnotationAssertion( "CC(CN(C)C)CN1c2ccccc2Sc2ccccc12") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:84-96-8") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2749") AnnotationAssertion( "HMDB:HMDB0015376") AnnotationAssertion( "KEGG:C07172") AnnotationAssertion( "KEGG:D07125") AnnotationAssertion( "LINCS:LSM-1599") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimeprazine") AnnotationAssertion(Annotation( "DrugCentral") "trimeprazine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Alimemazine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Methylpromazine") AnnotationAssertion(Annotation( "DrugCentral") "alimemazine tartrate") AnnotationAssertion(Annotation( "DrugCentral") "alimezine") AnnotationAssertion(Annotation( "DrugCentral") "temaril") AnnotationAssertion(Annotation( "DrugCentral") "teralene") AnnotationAssertion( "CHEBI:9725") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trimeprazine") SubClassOf( ) # Class: (trimethadione) AnnotationAssertion( "An oxazolidinone that is 1,3-oxazolidine-2,4-dione substituted by methyl groups at positions 3, 5 and 5. It is an antiepileptic agent.") AnnotationAssertion( "0") AnnotationAssertion( "C6H9NO3") AnnotationAssertion( "InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3") AnnotationAssertion( "IRYJRGCIQBGHIV-UHFFFAOYSA-N") AnnotationAssertion( "143.142") AnnotationAssertion( "143.05824") AnnotationAssertion( "CN1C(=O)OC(C)(C)C1=O") AnnotationAssertion( "CHEBI:94526") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:127-48-0") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:127-48-0") AnnotationAssertion( "DrugBank:DB00347") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2751") AnnotationAssertion( "HMDB:HMDB0014491") AnnotationAssertion( "KEGG:D00392") AnnotationAssertion( "LINCS:LSM-5345") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10634315") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11057156") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11722678") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13590839") AnnotationAssertion(Annotation( "Europe PMC") "PMID:13649111") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15282739") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15653505") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16171802") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18248662") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18862627") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18876072") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21638752") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2210093") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23017458") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23321016") AnnotationAssertion(Annotation( "Europe PMC") "PMID:30605901") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7653500") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8791774") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8865369") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9375358") AnnotationAssertion(Annotation( "Europe PMC") "PMID:9827046") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:121627") AnnotationAssertion( "Wikipedia:Trimethadione") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3,5,5-trimethyl-1,3-oxazolidine-2,4-dione") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "3,5,5-trimethyl-2,4-oxazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Absentol") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Absetil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Convenixa") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Edion") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epidione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Epixal") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Petidion") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Petilep") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Petimalin") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Ptimal") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Tridione") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Tridione Dulcet") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trimetadiona") AnnotationAssertion(Annotation( "DrugCentral") "trimetadione") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trimethadione") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trimethadionum") AnnotationAssertion( "CHEBI:9727") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimethadione") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trimethaphan) AnnotationAssertion( "A complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension.") AnnotationAssertion( "+1") AnnotationAssertion( "C22H25N2OS") AnnotationAssertion( "InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1") AnnotationAssertion( "CHQOEHPMXSHGCL-UHFFFAOYSA-N") AnnotationAssertion( "365.51200") AnnotationAssertion( "365.16821") AnnotationAssertion( "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:7187-66-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:7187-66-8") AnnotationAssertion( "DrugBank:DB01116") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2752") AnnotationAssertion( "KEGG:C07174") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimethaphan") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Trimetaphan") AnnotationAssertion(Annotation( "ChemIDplus") "Trimetaphanum") AnnotationAssertion( "CHEBI:9728") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimethaphan") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trimetrexate) AnnotationAssertion( "+1") AnnotationAssertion( "C19H23N5O3") AnnotationAssertion( "C19H24N5O3") AnnotationAssertion( "InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1") AnnotationAssertion( "NOYPYLRCIDNJJB-UHFFFAOYSA-O") AnnotationAssertion( "370.42576") AnnotationAssertion( "369.18009") AnnotationAssertion( "CC1=C2C(=CC=C1CNC3=CC(OC)=C(C(=C3)OC)OC)N=C(N=C2N)N") AnnotationAssertion( "CHEBI:46138") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52128-35-5") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2757") AnnotationAssertion( "KEGG:C11154") AnnotationAssertion( "KEGG:D06238") AnnotationAssertion( "PDBeChem:TMQ") AnnotationAssertion(Annotation( "PDBeChem") "TRIMETREXATE") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trimetrexate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "PDBeChem") "2,4-diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium") AnnotationAssertion(Annotation( "DrugCentral") "CI-898") AnnotationAssertion(Annotation( "DrugCentral") "JB-11") AnnotationAssertion(Annotation( "DrugCentral") "trimetrexate glucuronate") AnnotationAssertion(Annotation( "DrugCentral") "trimetrexate hydrate") AnnotationAssertion( "CHEBI:9737") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimetrexate") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) # Class: (trimipramine) AnnotationAssertion( "A dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant.") AnnotationAssertion( "0") AnnotationAssertion( "C20H26N2") AnnotationAssertion( "InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3") AnnotationAssertion( "ZSCDBOWYZJWBIY-UHFFFAOYSA-N") AnnotationAssertion( "294.43392") AnnotationAssertion( "294.20960") AnnotationAssertion( "CC(CN(C)C)CN1c2ccccc2CCc2ccccc12") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:1321466") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:739-71-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:739-71-9") AnnotationAssertion( "DrugBank:DB00726") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2758") AnnotationAssertion( "HMDB:HMDB0014864") AnnotationAssertion( "KEGG:D00394") AnnotationAssertion( "LINCS:LSM-1371") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22642681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25178259") AnnotationAssertion( "Patent:CN103893187") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:1321466") AnnotationAssertion( "Wikipedia:Trimipramine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N,2-trimethylpropan-1-amine") AnnotationAssertion(Annotation( "ChemIDplus") "Trimipramine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "RP-7162") AnnotationAssertion(Annotation( "ChemIDplus") "Sapilent") AnnotationAssertion(Annotation( "ChemIDplus") "Trimeprimine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "beta-methylimipramine") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "trimeproprimine") AnnotationAssertion( "CHEBI:9738") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trimipramine") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tripelennamine) AnnotationAssertion( "0") AnnotationAssertion( "C16H21N3") AnnotationAssertion( "InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3") AnnotationAssertion( "UFLGIAIHIAPJJC-UHFFFAOYSA-N") AnnotationAssertion( "255.359") AnnotationAssertion( "255.17355") AnnotationAssertion( "CN(C)CCN(Cc1ccccc1)c1ccccn1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:91-81-6") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2762") AnnotationAssertion( "HMDB:HMDB0014930") AnnotationAssertion( "KEGG:C07180") AnnotationAssertion( "KEGG:D08645") AnnotationAssertion( "LINCS:LSM-3271") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tripelennamine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "DrugCentral") "pyribenzamin") AnnotationAssertion(Annotation( "DrugCentral") "pyribenzamine") AnnotationAssertion(Annotation( "DrugCentral") "pyrinamine base") AnnotationAssertion(Annotation( "DrugCentral") "tripelenamine") AnnotationAssertion(Annotation( "DrugCentral") "tripelennamin") AnnotationAssertion(Annotation( "DrugCentral") "tripelennamine HCl") AnnotationAssertion(Annotation( "DrugCentral") "tripelennamine citrate") AnnotationAssertion(Annotation( "DrugCentral") "tripelennamine hydrochloride") AnnotationAssertion( "CHEBI:9741") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tripelennamine") SubClassOf( ) # Class: (troglitazone) AnnotationAssertion( "0") AnnotationAssertion( "C24H27NO5S") AnnotationAssertion( "InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)") AnnotationAssertion( "GXPHKUHSUJUWKP-UHFFFAOYSA-N") AnnotationAssertion( "441.54000") AnnotationAssertion( "441.16099") AnnotationAssertion( "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4338399") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:97322-87-7") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:97322-87-7") AnnotationAssertion( "DrugBank:DB00197") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2767") AnnotationAssertion( "KEGG:D00395") AnnotationAssertion( "LINCS:LSM-4890") AnnotationAssertion( "MetaCyc:CPD-11439") AnnotationAssertion( "Patent:US4572912") AnnotationAssertion( "Wikipedia:Troglitazone") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-{4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)methoxy]benzyl}-1,3-thiazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") "Troglitazone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione") AnnotationAssertion(Annotation( "ChemIDplus") "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione") AnnotationAssertion(Annotation( "KEGG_DRUG") "Rezulin (TN)") AnnotationAssertion(Annotation( "ChemIDplus") "Romglizone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "troglitazona") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "troglitazone") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "troglitazonum") AnnotationAssertion( "CHEBI:9753") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "troglitazone") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (tris) AnnotationAssertion( "A primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 degreeC; pKa = 7.82 at 37 degreeC.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11NO3") AnnotationAssertion( "InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2") AnnotationAssertion( "LENZDBCJOHFCAS-UHFFFAOYSA-N") AnnotationAssertion( "121.13500") AnnotationAssertion( "121.07389") AnnotationAssertion( "NC(CO)(CO)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:741883") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:77-86-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:77-86-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:77-86-1") AnnotationAssertion( "DrugBank:DB03754") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2771") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:217857") AnnotationAssertion( "KEGG:C07182") AnnotationAssertion( "KEGG:D00396") AnnotationAssertion( "PDBeChem:TRS") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22553829") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:741883") AnnotationAssertion( "Wikipedia:Tris") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-(hydroxymethyl)propane-1,3-diol") AnnotationAssertion(Annotation( "ChemIDplus") "Tris") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "1,1,1-tris(hydroxymethyl)methanamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-2-(hydroxymethyl)-1,3-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "THAM") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tris amino") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "Tris base") AnnotationAssertion(Annotation( "ChemIDplus") "Tris buffer") AnnotationAssertion(Annotation( "ChemIDplus") "Tris-base") AnnotationAssertion(Annotation( "ChEBI") Annotation( ) "Trizma") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trometamol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tromethamine") AnnotationAssertion(Annotation( "ChemIDplus") "aminotris(hydroxymethyl)methane") AnnotationAssertion(Annotation( "ChemIDplus") "tris(hydroxymethyl)aminomethane") AnnotationAssertion( "CHEBI:9754") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tris") SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Tropicamide) AnnotationAssertion( "0") AnnotationAssertion( "C17H20N2O2") AnnotationAssertion( "InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3") AnnotationAssertion( "BGDKAVGWHJFAGW-UHFFFAOYSA-N") AnnotationAssertion( "284.354") AnnotationAssertion( "284.15248") AnnotationAssertion( "CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2") AnnotationAssertion( "CHEBI:91881") AnnotationAssertion(Annotation( "DrugCentral") "CAS:1508-75-4") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1508-75-4") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2774") AnnotationAssertion( "HMDB:HMDB0014947") AnnotationAssertion( "KEGG:D00397") AnnotationAssertion( "LINCS:LSM-1814") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tropicamide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mydriacyl (TN)") AnnotationAssertion(Annotation( "DrugCentral") "bistropamide") AnnotationAssertion(Annotation( "DrugCentral") "epitromina") AnnotationAssertion(Annotation( "DrugCentral") "mydriacyl") AnnotationAssertion( "CHEBI:9757") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Tropicamide") SubClassOf( ) # Class: (trovafloxacin) AnnotationAssertion( "A 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure.") AnnotationAssertion( "0") AnnotationAssertion( "C20H15F3N4O3") AnnotationAssertion( "InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+") AnnotationAssertion( "WVPSKSLAZQPAKQ-CDMJZVDBSA-N") AnnotationAssertion( "416.35330") AnnotationAssertion( "416.10962") AnnotationAssertion( "N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:147059-72-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:147059-72-1") AnnotationAssertion( "DrugBank:DB00685") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2777") AnnotationAssertion( "HMDB:HMDB0014823") AnnotationAssertion( "KEGG:C07664") AnnotationAssertion( "KEGG:D08654") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20022474") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20462743") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20538741") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20655887") AnnotationAssertion(Annotation( "Europe PMC") "PMID:21151465") AnnotationAssertion(Annotation( "Europe PMC") "PMID:22305082") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23727874") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24097668") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24525298") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:8172628") AnnotationAssertion( "Wikipedia:Trovafloxacin") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "trovafloxacin") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trovafloxacine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trovafloxacino") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "trovafloxacinum") AnnotationAssertion( "CHEBI:9763") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "trovafloxacin") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (Trypsin) AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:9002-07-7") AnnotationAssertion( "KEGG:C00298") AnnotationAssertion( "KEGG:D00056") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trypsin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Trypsin crystallized") AnnotationAssertion( "CHEBI:9765") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "Trypsin") SubClassOf( ) # Class: (tubocurarine) AnnotationAssertion( "A benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare.") AnnotationAssertion( "+1") AnnotationAssertion( "C37H41N2O6") AnnotationAssertion( "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1") AnnotationAssertion( "JFJZZMVDLULRGK-URLMMPGGSA-O") AnnotationAssertion( "609.73132") AnnotationAssertion( "609.29591") AnnotationAssertion( "[H][C@]12Cc3ccc(Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@]([H])(Cc6ccc(O)c(Oc7cc1c(CCN2C)cc7OC)c6)c45)cc3") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:3898737") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:57-95-4") AnnotationAssertion( "DrugBank:DB01199") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2781") AnnotationAssertion( "KEGG:C07547") AnnotationAssertion( "KNApSAcK:C00001927") AnnotationAssertion( "LINCS:LSM-4245") AnnotationAssertion( "PDBeChem:TC9") AnnotationAssertion(Annotation( "Europe PMC") "PMID:2215478") AnnotationAssertion(Annotation( "Europe PMC") "PMID:6196640") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7911306") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8166227") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3898737") AnnotationAssertion( "Wikipedia:Tubocurarine_chloride") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Tubocurarine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-tubocurarine") AnnotationAssertion(Annotation( "ChemIDplus") "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium") AnnotationAssertion(Annotation( "ChemIDplus") "Tubocurarin") AnnotationAssertion(Annotation( "ChEBI") "d-tubocurarine") AnnotationAssertion( "CHEBI:9774") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tubocurarine") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (5-[bis(2-chloroethyl)amino]uracil) AnnotationAssertion( "0") AnnotationAssertion( "C8H11Cl2N3O2") AnnotationAssertion( "InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)") AnnotationAssertion( "IDPUKCWIGUEADI-UHFFFAOYSA-N") AnnotationAssertion( "252.09736") AnnotationAssertion( "251.02283") AnnotationAssertion( "ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:66-75-1") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:66-75-1") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:66-75-1") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2795") AnnotationAssertion( "KEGG:C11686") AnnotationAssertion( "KEGG:D06265") AnnotationAssertion( "Wikipedia:Uramustine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[bis(2-chloroethyl)amino]uracil") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "5-(di-2-chloroethyl)aminouracil") AnnotationAssertion(Annotation( "ChemIDplus") "5-N,N-bis(2-chloroethyl)aminouracil") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "5-[di(beta-chloroethyl)amino]uracil") AnnotationAssertion(Annotation( "ChemIDplus") "5-aminouracil mustard") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Uracil mustard") AnnotationAssertion(Annotation( "ChemIDplus") "aminouracil mustard") AnnotationAssertion(Annotation( "ChemIDplus") "uracil nitrogen mustard") AnnotationAssertion( "CHEBI:9884") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "5-[bis(2-chloroethyl)amino]uracil") SubClassOf( ) SubClassOf( ) # Class: (ursodeoxycholic acid) AnnotationAssertion( "A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones.") AnnotationAssertion( "0") AnnotationAssertion( "C24H40O4") AnnotationAssertion( "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1") AnnotationAssertion( "RUDATBOHQWOJDD-UZVSRGJWSA-N") AnnotationAssertion( "392.57200") AnnotationAssertion( "392.29266") AnnotationAssertion( "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CCC(O)=O") AnnotationAssertion(Annotation( "ChemIDplus") "Beilstein:3219888") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:128-13-2") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:128-13-2") AnnotationAssertion( "DrugBank:DB01586") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2797") AnnotationAssertion( "HMDB:HMDB0000946") AnnotationAssertion( "KEGG:C07880") AnnotationAssertion( "KEGG:D00734") AnnotationAssertion( "LINCS:LSM-6555") AnnotationAssertion(Annotation( "LIPID MAPS") "LIPID_MAPS_instance:LMST04010033") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14989050") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17489439") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24816727") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3219888") AnnotationAssertion( "Wikipedia:Ursodiol") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "3alpha,7beta-dihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ursodeoxycholic acid") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid") AnnotationAssertion(Annotation( "ChemIDplus") "Actigall") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ursodeoxycholate") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Ursodiol") AnnotationAssertion( "CHEBI:9907") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "ursodeoxycholic acid") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (2-amino-2-methylpropane-1,3-diol) AnnotationAssertion( "An aminodiol that is propane-1,3-diol substituted ny an amino and a methyl group at position 2.") AnnotationAssertion( "0") AnnotationAssertion( "C4H11NO2") AnnotationAssertion( "InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3") AnnotationAssertion( "UXFQFBNBSPQBJW-UHFFFAOYSA-N") AnnotationAssertion( "105.13568") AnnotationAssertion( "105.07898") AnnotationAssertion( "CC(N)(CO)CO") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:635708") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:115-69-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:115-69-5") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:115-69-5") AnnotationAssertion(Annotation( "Gmelin") "Gmelin:2583") AnnotationAssertion( "KEGG:C11260") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:635708") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "2-amino-2-methylpropane-1,3-diol") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "1,1-di(hydroxymethyl)ethylamine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "2-Amino-2-methyl-1,3-propandiol") AnnotationAssertion(Annotation( "NIST_Chemistry_WebBook") "2-amino-2-methyl-1,3-propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "AMPD") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Aminomethyl propanediol") AnnotationAssertion(Annotation( "ChemIDplus") "isobutandiol-2-amine") AnnotationAssertion(Annotation( "ChemIDplus") "pentaerythritol dichlorohydrin") AnnotationAssertion( "CHEBI:991") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "2-amino-2-methylpropane-1,3-diol") SubClassOf( ) # Class: (valsartan) AnnotationAssertion( "A monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity.") AnnotationAssertion( "0") AnnotationAssertion( "C24H29N5O3") AnnotationAssertion( "InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1") AnnotationAssertion( "ACWBQPMHZXGDFX-QFIPXVFZSA-N") AnnotationAssertion( "435.51896") AnnotationAssertion( "435.22704") AnnotationAssertion( "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7754038") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:137862-53-4") AnnotationAssertion( "DrugBank:DB00177") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2806") AnnotationAssertion( "HMDB:HMDB0014323") AnnotationAssertion( "KEGG:D00400") AnnotationAssertion( "LINCS:LSM-2993") AnnotationAssertion( "Patent:EP443983") AnnotationAssertion( "Patent:US5399578") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7754038") AnnotationAssertion( "Wikipedia:Valsartan") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-L-valine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "IUPHAR") "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine") AnnotationAssertion(Annotation( "KEGG_DRUG") "Diovan") AnnotationAssertion(Annotation( "ChemIDplus") "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine") AnnotationAssertion(Annotation( "IUPAC") "N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "valsartan") AnnotationAssertion( "CHEBI:9927") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "valsartan") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vasopressin) AnnotationAssertion( "A family of cyclic nonapeptide hormones found in most mammals. Synthesised in the hypothalamus and stored in the post-pituitary, vasopressins play a key role in homeostasis, particularly in regulating the body's water content. Together with the similar neuropeptide oxytocin, they are believed to influence social cognition and behaviour.") AnnotationAssertion( "0") AnnotationAssertion( "C46H65N15O12S2.C46H65N13O12S2") AnnotationAssertion( "2140.458") AnnotationAssertion( "2138.86956") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:11000-17-2") AnnotationAssertion( "KEGG:C00840") AnnotationAssertion( "KEGG:D00101") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18988842") AnnotationAssertion(Annotation( "Europe PMC") "PMID:20445498") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vasopressin") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "ADH") AnnotationAssertion(Annotation( "ChEBI") "AVP") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Antidiuretic hormone") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Inyectable de vasopresina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Solute injectable de vasopressine") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "VP") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "Vasopressini injectio") AnnotationAssertion(Annotation( "ChEBI") "arginine vasopressin") AnnotationAssertion(Annotation( "ChEBI") "argipressin") AnnotationAssertion(Annotation( "ChemIDplus") "beta-Hypophamine") AnnotationAssertion( "CHEBI:9937") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vasopressin") SubClassOf( ) SubClassOf( ) # Class: (vecuronium) AnnotationAssertion( "A 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents.") AnnotationAssertion( "+1") AnnotationAssertion( "C34H57N2O4") AnnotationAssertion( "InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1") AnnotationAssertion( "BGSZAXLLHYERSY-XQIGCQGXSA-N") AnnotationAssertion( "557.82740") AnnotationAssertion( "557.43128") AnnotationAssertion( "[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@H](C[C@@]34[H])[N+]3(C)CCCCC3)[C@@]1(C)C[C@@H]([C@H](C2)OC(C)=O)N1CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:7173466") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:86029-43-8") AnnotationAssertion( "DrugBank:DB01339") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2811") AnnotationAssertion( "KEGG:C07553") AnnotationAssertion(Annotation( "Europe PMC") "PMID:10594422") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17667569") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23200725") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23641322") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23769073") AnnotationAssertion(Annotation( "Europe PMC") "PMID:23903895") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24067332") AnnotationAssertion(Annotation( "Europe PMC") "PMID:29368335") AnnotationAssertion(Annotation( "Europe PMC") "PMID:7574008") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8179178") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:7173466") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2beta,3alpha,5alpha,16beta,17beta)-3,17-diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:9939") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vecuronium") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (venlafaxine) AnnotationAssertion( "A tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group.") AnnotationAssertion( "0") AnnotationAssertion( "C17H27NO2") AnnotationAssertion( "InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3") AnnotationAssertion( "PNVNVHUZROJLTJ-UHFFFAOYSA-N") AnnotationAssertion( "277.40182") AnnotationAssertion( "277.20418") AnnotationAssertion( "COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:4234848") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:93413-69-5") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:93413-69-5") AnnotationAssertion( "DrugBank:DB00285") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2813") AnnotationAssertion( "HMDB:HMDB0005016") AnnotationAssertion( "KEGG:C07187") AnnotationAssertion( "KEGG:D08670") AnnotationAssertion( "LINCS:LSM-1616") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11098420") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12409680") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18321472") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:4234848") AnnotationAssertion( "Wikipedia:Venlafaxine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Venlafaxine") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "Elafax") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "venlafaxina") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "venlafaxine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "venlafaxine") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "venlafaxinum") AnnotationAssertion( "CHEBI:9943") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "venlafaxine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (verapamil) AnnotationAssertion( "A racemate comprising equimolar amounts of dexverapamil and (S)-verapamil. An L-type calcium channel blocker of the phenylalkylamine class, it is used (particularly as the hydrochloride salt) in the treatment of hypertension, angina pectoris and cardiac arrhythmia, and as a preventive medication for migraine.") AnnotationAssertion( "0") AnnotationAssertion( "C27H38N2O4") AnnotationAssertion( "454.60160") AnnotationAssertion( "454.28316") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:2825000") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:52-53-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:52-53-9") AnnotationAssertion(Annotation( "NIST Chemistry WebBook") "CAS:52-53-9") AnnotationAssertion( "DrugBank:DB00661") AnnotationAssertion( "HMDB:HMDB0001850") AnnotationAssertion( "KEGG:C07188") AnnotationAssertion( "KEGG:D02356") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11142488") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11389609") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11454724") AnnotationAssertion(Annotation( "Europe PMC") "PMID:11975770") AnnotationAssertion(Annotation( "Europe PMC") "PMID:12454681") AnnotationAssertion(Annotation( "Europe PMC") "PMID:14681337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:16545584") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17525564") AnnotationAssertion(Annotation( "Europe PMC") "PMID:17724247") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18093581") AnnotationAssertion(Annotation( "Europe PMC") "PMID:18337499") AnnotationAssertion(Annotation( "Europe PMC") "PMID:19125880") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24532601") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24577794") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25297337") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25331694") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25650380") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25968157") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26046259") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26504804") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26553277") AnnotationAssertion(Annotation( "Europe PMC") "PMID:26567612") AnnotationAssertion(Annotation( "Europe PMC") "PMID:8861548") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:2825000") AnnotationAssertion( "Wikipedia:Verapamil") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Verapamil") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "rac-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "verapamil") AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "verapamil") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "verapamilo") AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "verapamilum") AnnotationAssertion( "CHEBI:9948") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "verapamil") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (vidarabine monohydrate) AnnotationAssertion( "0") AnnotationAssertion( "C10H13N5O4.H2O") AnnotationAssertion( "InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/t4-,6-,7+,10-;/m1./s1") AnnotationAssertion( "ZTHWFVSEMLMLKT-CAMOTBBTSA-N") AnnotationAssertion( "285.257") AnnotationAssertion( "285.10732") AnnotationAssertion( "O.Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:24356-66-9") AnnotationAssertion( "KEGG:C07195") AnnotationAssertion( "KEGG:D00406") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "9-beta-D-Arabino furanosyl adenine monohydrate") AnnotationAssertion( "CHEBI:9978") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vidarabine monohydrate") SubClassOf( ) # Class: (vincamine) AnnotationAssertion( "0") AnnotationAssertion( "C21H26N2O3") AnnotationAssertion( "InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1") AnnotationAssertion( "RXPRRQLKFXBCSJ-GIVPXCGWSA-N") AnnotationAssertion( "354.44282") AnnotationAssertion( "354.19434") AnnotationAssertion( "[H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:52767") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1617-90-9") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:1617-90-9") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:3643") AnnotationAssertion( "KEGG:C09251") AnnotationAssertion( "KEGG:D08677") AnnotationAssertion( "KNApSAcK:C00001782") AnnotationAssertion( "LINCS:LSM-2907") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Vincamine") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(+)-Vincamine") AnnotationAssertion(Annotation( "ChemIDplus") "Methyl vincaminate") AnnotationAssertion(Annotation( "ChemIDplus") "Pervincamine") AnnotationAssertion(Annotation( "ChemIDplus") "Vincamidol") AnnotationAssertion( "CHEBI:9985") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "vincamine") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (pristinamycin IIA) AnnotationAssertion( "A macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus.") AnnotationAssertion( "0") AnnotationAssertion( "C28H35N3O7") AnnotationAssertion( "InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1") AnnotationAssertion( "DAIKHDNSXMZDCU-FQTGFAPKSA-N") AnnotationAssertion( "525.59340") AnnotationAssertion( "525.24750") AnnotationAssertion( "CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\\C=C(/C)\\C=C\\CNC(=O)\\C=C\\[C@H]1C)n2") AnnotationAssertion( "CHEBI:46395") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:21411-53-0") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:21411-53-0") AnnotationAssertion( "DrugBank:DB01669") AnnotationAssertion( "KEGG:C11299") AnnotationAssertion( "PDBeChem:VIR") AnnotationAssertion(Annotation( "Europe PMC") "PMID:15480455") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24324222") AnnotationAssertion(Annotation( "Europe PMC") "PMID:24687494") AnnotationAssertion(Annotation( "Europe PMC") "PMID:25223995") AnnotationAssertion(Annotation( "Europe PMC") "PMID:3096930") AnnotationAssertion(Annotation( "Europe PMC") "PMID:5905315") AnnotationAssertion(Annotation( "Reaxys") "Reaxys:71867") AnnotationAssertion( "Wikipedia:Pristinamycin_IIA") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3R,4R,5E,10E,12E,14S)-14-hydroxy-3-isopropyl-4,12-dimethyl-8,9,14,15,24,25-hexahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Mikamycin A") AnnotationAssertion(Annotation( "ChemIDplus") "Ostreogrycin a") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Streptogramin A") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "Virginiamycin M1") AnnotationAssertion(Annotation( "ChemIDplus") "Virginiamycin factor M1") AnnotationAssertion( "CHEBI:9997") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "pristinamycin IIA") SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) )